Wall clock time and date at job start Mon Jan 13 2020 22:35:00 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21923 * 1 3 3 O 1.21919 * 120.00150 * 2 1 4 4 C 1.50701 * 120.00043 * 179.97438 * 2 1 3 5 5 N 1.46501 * 109.46977 * 0.02562 * 4 2 1 6 6 C 1.45747 * 117.95141 * 270.01975 * 5 4 2 7 7 C 1.52917 * 110.49030 * 199.07617 * 6 5 4 8 8 C 1.53288 * 108.61187 * 309.22892 * 7 6 5 9 9 C 1.53065 * 108.45644 * 67.62674 * 8 7 6 10 10 C 1.50703 * 109.39852 * 190.90165 * 9 8 7 11 11 O 1.21277 * 119.99971 * 35.13034 * 10 9 8 12 12 N 1.34777 * 119.99516 * 215.13526 * 10 9 8 13 13 C 1.46890 * 120.47122 * 174.62633 * 12 10 9 14 14 C 1.53326 * 108.76776 * 124.53853 * 13 12 10 15 15 C 1.52753 * 109.10067 * 52.53438 * 14 13 12 16 16 C 1.53422 * 113.47813 * 73.23552 * 15 14 13 17 17 C 1.53853 * 86.96926 * 89.37755 * 16 15 14 18 18 C 1.52988 * 113.60341 * 139.72121 * 17 16 15 19 Xx 1.57005 * 109.47051 * 174.99646 * 18 17 16 20 19 O 1.42004 * 120.00064 * 240.00167 * 19 18 17 21 20 O 1.41999 * 119.99805 * 59.99697 * 19 18 17 22 21 C 1.53397 * 113.52511 * 171.07635 * 15 14 13 23 22 C 1.52760 * 113.00591 * 302.21838 * 15 14 13 24 23 C 1.46876 * 120.47845 * 354.64180 * 12 10 9 25 24 C 1.33358 * 117.94463 * 90.00165 * 5 4 2 26 25 O 1.21277 * 118.24623 * 357.77003 * 25 5 4 27 26 H 1.08995 * 109.47066 * 240.00202 * 4 2 1 28 27 H 1.08998 * 109.46894 * 120.00031 * 4 2 1 29 28 H 1.08999 * 109.29893 * 319.38963 * 6 5 4 30 29 H 1.09003 * 109.30140 * 78.96627 * 6 5 4 31 30 H 1.08997 * 109.60425 * 69.00372 * 7 6 5 32 31 H 1.09003 * 109.60080 * 189.32616 * 7 6 5 33 32 H 1.08996 * 109.71553 * 307.84336 * 8 7 6 34 33 H 1.08997 * 109.59832 * 187.33915 * 8 7 6 35 34 H 1.08999 * 109.40125 * 71.07127 * 9 8 7 36 35 H 1.08998 * 109.59047 * 4.74807 * 13 12 10 37 36 H 1.09001 * 109.58410 * 244.31989 * 13 12 10 38 37 H 1.08998 * 109.52760 * 292.64951 * 14 13 12 39 38 H 1.09002 * 109.52856 * 172.42445 * 14 13 12 40 39 H 1.08991 * 113.63241 * 334.85729 * 16 15 14 41 40 H 1.09005 * 113.70701 * 203.90140 * 16 15 14 42 41 H 1.08996 * 113.59669 * 270.50988 * 17 16 15 43 42 H 1.08998 * 109.47740 * 54.99731 * 18 17 16 44 43 H 1.09003 * 109.47805 * 294.99504 * 18 17 16 45 44 H 0.96703 * 113.99865 * 179.97438 * 20 19 18 46 45 H 0.96699 * 114.00224 * 0.02562 * 21 19 18 47 46 H 1.08996 * 113.62935 * 156.14657 * 22 15 14 48 47 H 1.08991 * 113.63140 * 25.18768 * 22 15 14 49 48 H 1.08997 * 109.53297 * 177.66527 * 23 15 14 50 49 H 1.08995 * 109.52910 * 297.89312 * 23 15 14 51 50 H 1.09002 * 109.58743 * 355.24996 * 24 12 10 52 51 H 1.09001 * 109.58884 * 115.67199 * 24 12 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0207 -2.4186 0.0005 6 6 0.5759 -2.9373 1.2879 7 6 -0.0083 -4.3412 1.1264 8 6 -1.0464 -4.3124 -0.0011 9 6 -0.3183 -4.0612 -1.3238 10 6 -1.3280 -3.7629 -2.4021 11 8 -2.3357 -3.1433 -2.1346 12 7 -1.1111 -4.1847 -3.6637 13 6 -2.1394 -4.0036 -4.6968 14 6 -1.5264 -3.2351 -5.8735 15 6 -0.2461 -3.9397 -6.3181 16 6 -0.5004 -5.2531 -7.0691 17 6 -0.5424 -4.4132 -8.3575 18 6 0.1550 -5.0786 -9.5455 19 8 -0.7151 -4.7530 -11.9638 20 8 0.4146 -2.8646 -10.8652 21 6 0.3363 -3.3849 -7.6242 22 6 0.7841 -4.0691 -5.1975 23 6 0.1567 -4.8323 -4.0250 24 6 0.6151 -2.8939 -1.1777 25 8 1.0220 -2.3548 -2.1849 26 1 2.5993 -1.3624 0.8906 27 1 2.5994 -1.3632 -0.8894 28 1 1.4230 -2.9761 1.9727 29 1 -0.1885 -2.2771 1.6976 30 1 0.7877 -5.0417 0.8739 31 1 -0.4842 -4.6485 2.0577 32 1 -1.7643 -3.5126 0.1804 33 1 -1.5660 -5.2696 -0.0441 34 1 0.2521 -4.9489 -1.5974 35 1 -2.9748 -3.4369 -4.2857 36 1 -2.4890 -4.9777 -5.0390 37 1 -1.2928 -2.2172 -5.5618 38 1 -2.2351 -3.2104 -6.7013 39 1 -1.4531 -5.7208 -6.8212 40 1 0.3368 -5.9501 -7.0291 41 1 -1.5371 -4.0422 -8.6042 42 1 -0.2683 -6.0700 -9.7068 43 1 1.2212 -5.1683 -9.3375 44 1 -0.7977 -4.1396 -12.7069 45 1 0.8503 -2.5805 -10.0500 46 1 1.4054 -3.5644 -7.7369 47 1 0.0562 -2.3504 -7.8228 48 1 1.6541 -4.6143 -5.5634 49 1 1.0878 -3.0764 -4.8654 50 1 0.8340 -4.8116 -3.1712 51 1 -0.0313 -5.8647 -4.3198 There are 70 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 70 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850822.mol2 52 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:35:00 Heat of formation + Delta-G solvation = -85.419681 kcal Electronic energy + Delta-G solvation = -36133.319458 eV Core-core repulsion = 31268.013040 eV Total energy + Delta-G solvation = -4865.306418 eV No. of doubly occupied orbitals = 70 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 354.207 amu Computer time = 1.37 seconds Orbital eigenvalues (eV) -41.44923 -40.49562 -38.88498 -36.75200 -36.37090 -35.86012 -33.55753 -32.27399 -32.05122 -31.79602 -31.60083 -31.53098 -29.69597 -28.10086 -26.78810 -26.62825 -25.05318 -24.10295 -23.19880 -22.05354 -21.24459 -20.08999 -18.73914 -18.29728 -17.61977 -17.28397 -16.44310 -16.30406 -16.14219 -15.65172 -15.24994 -15.10617 -14.93258 -14.89781 -14.53539 -14.22094 -14.08785 -13.92306 -13.77917 -13.62156 -13.37984 -13.27200 -13.21031 -13.13729 -13.01516 -12.90362 -12.60102 -12.37953 -12.20082 -11.97404 -11.74914 -11.68571 -11.46788 -11.22698 -11.12015 -10.93883 -10.87689 -10.73656 -10.58898 -10.50323 -10.28631 -10.01208 -9.65979 -9.15277 -8.87144 -8.67442 -8.46813 -7.56022 -7.43684 -6.78404 -5.49361 -1.52525 2.52019 2.89638 3.29118 3.37477 3.46287 3.61478 3.70841 3.83252 3.95319 4.16207 4.26542 4.41662 4.56674 4.70886 4.73015 4.80103 4.84660 4.90231 4.93717 4.97069 4.99538 5.05062 5.10443 5.22559 5.24723 5.31229 5.39737 5.47191 5.50119 5.52778 5.56993 5.62566 5.70015 5.75292 5.82103 5.86471 5.93486 5.96816 6.15749 6.16664 6.36159 6.43600 6.48931 6.62579 6.81635 7.05813 7.32223 7.33085 7.63967 8.10819 8.25559 8.75948 10.61640 10.99683 Molecular weight = 354.21amu Principal moments of inertia in cm(-1) A = 0.015169 B = 0.002766 C = 0.002535 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1845.451082 B =10121.518592 C =11042.545480 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.484 3.516 3 O -0.703 6.703 4 C 0.040 3.960 5 N -0.562 5.562 6 C 0.111 3.889 7 C -0.130 4.130 8 C -0.110 4.110 9 C -0.122 4.122 10 C 0.544 3.456 11 O -0.523 6.523 12 N -0.608 5.608 13 C 0.115 3.885 14 C -0.115 4.115 15 C -0.070 4.070 16 C -0.102 4.102 17 C -0.170 4.170 18 C 0.311 3.689 19 O -0.648 6.648 20 O -0.696 6.696 21 C -0.130 4.130 22 C -0.120 4.120 23 C 0.114 3.886 24 C 0.528 3.472 25 O -0.549 6.549 26 H 0.072 0.928 27 H 0.084 0.916 28 H 0.071 0.929 29 H 0.073 0.927 30 H 0.068 0.932 31 H 0.086 0.914 32 H 0.091 0.909 33 H 0.073 0.927 34 H 0.114 0.886 35 H 0.095 0.905 36 H 0.065 0.935 37 H 0.082 0.918 38 H 0.077 0.923 39 H 0.093 0.907 40 H 0.096 0.904 41 H 0.135 0.865 42 H 0.136 0.864 43 H 0.129 0.871 44 H 0.343 0.657 45 H 0.307 0.693 46 H 0.096 0.904 47 H 0.089 0.911 48 H 0.075 0.925 49 H 0.090 0.910 50 H 0.088 0.912 51 H 0.064 0.936 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.665 -24.878 -6.975 25.846 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.596 6.596 2 C 0.318 3.682 3 O -0.620 6.620 4 C -0.084 4.084 5 N -0.293 5.293 6 C -0.012 4.012 7 C -0.168 4.168 8 C -0.148 4.148 9 C -0.146 4.146 10 C 0.331 3.669 11 O -0.397 6.397 12 N -0.342 5.342 13 C -0.008 4.008 14 C -0.153 4.153 15 C -0.070 4.070 16 C -0.139 4.139 17 C -0.188 4.188 18 C 0.264 3.736 19 O -0.480 6.480 20 O -0.519 6.519 21 C -0.167 4.167 22 C -0.158 4.158 23 C -0.009 4.009 24 C 0.314 3.686 25 O -0.428 6.428 26 H 0.090 0.910 27 H 0.102 0.898 28 H 0.090 0.910 29 H 0.091 0.909 30 H 0.087 0.913 31 H 0.105 0.895 32 H 0.109 0.891 33 H 0.092 0.908 34 H 0.131 0.869 35 H 0.114 0.886 36 H 0.083 0.917 37 H 0.100 0.900 38 H 0.096 0.904 39 H 0.111 0.889 40 H 0.114 0.886 41 H 0.153 0.847 42 H 0.154 0.846 43 H 0.147 0.853 44 H 0.178 0.822 45 H 0.138 0.862 46 H 0.114 0.886 47 H 0.108 0.892 48 H 0.094 0.906 49 H 0.109 0.891 50 H 0.106 0.894 51 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges -1.503 -24.562 -7.406 25.698 hybrid contribution 0.498 0.496 -0.406 0.812 sum -1.006 -24.066 -7.812 25.322 Atomic orbital electron populations 1.90643 1.17596 1.90165 1.61215 1.18475 0.86798 0.86186 0.76703 1.90648 1.74152 1.33860 1.63317 1.22970 0.92949 0.90622 1.01880 1.46707 1.44349 1.33381 1.04873 1.21396 1.00019 0.94324 0.85469 1.21864 0.98659 0.96749 0.99530 1.21578 0.98348 1.03563 0.91317 1.21432 0.96899 0.99556 0.96748 1.19870 0.86489 0.77886 0.82638 1.90717 1.29360 1.38189 1.81434 1.47872 1.16959 1.60595 1.08744 1.21529 0.91542 0.99968 0.87717 1.21762 0.95085 1.00555 0.97932 1.21447 0.96880 0.94522 0.94136 1.23293 1.04248 0.97366 0.89014 1.23933 1.04004 1.01015 0.89839 1.31962 1.02283 0.82249 0.57070 1.93342 1.84269 1.35235 1.35134 1.94031 1.82116 1.42788 1.32925 1.23306 0.99242 1.00260 0.93899 1.21871 0.96451 1.03394 0.94074 1.21669 0.85275 0.95133 0.98804 1.18938 0.81575 0.84256 0.83862 1.90674 1.57268 1.59347 1.35556 0.90988 0.89803 0.91040 0.90872 0.91314 0.89522 0.89066 0.90821 0.86877 0.88646 0.91656 0.89981 0.90406 0.88862 0.88578 0.84716 0.84644 0.85326 0.82183 0.86175 0.88603 0.89221 0.90634 0.89135 0.89405 0.91782 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.68 -25.03 17.32 -20.23 -0.35 -25.38 16 2 C 0.48 16.39 8.11 36.01 0.29 16.69 16 3 O -0.70 -26.18 18.00 -20.22 -0.36 -26.54 16 4 C 0.04 1.03 5.76 -5.19 -0.03 1.00 16 5 N -0.56 -12.19 2.30 -176.34 -0.41 -12.60 16 6 C 0.11 1.87 6.38 -4.49 -0.03 1.84 16 7 C -0.13 -1.53 6.02 -26.62 -0.16 -1.69 16 8 C -0.11 -1.51 5.16 -26.55 -0.14 -1.64 16 9 C -0.12 -1.88 1.98 -93.14 -0.18 -2.06 16 10 C 0.54 9.16 6.21 -10.98 -0.07 9.09 16 11 O -0.52 -10.99 15.46 5.56 0.09 -10.90 16 12 N -0.61 -7.51 2.94 -172.67 -0.51 -8.02 16 13 C 0.11 1.17 6.29 -3.66 -0.02 1.15 16 14 C -0.12 -1.01 5.20 -26.69 -0.14 -1.15 16 15 C -0.07 -0.43 0.75 -154.34 -0.12 -0.54 16 16 C -0.10 -0.23 6.41 -26.07 -0.17 -0.39 16 17 C -0.17 -0.58 3.81 -89.74 -0.34 -0.92 16 18 C 0.31 1.01 8.89 37.15 0.33 1.34 16 19 O -0.65 -10.09 17.78 -57.73 -1.03 -11.12 16 20 O -0.70 -11.28 17.73 -57.73 -1.02 -12.30 16 21 C -0.13 -0.68 5.54 -26.08 -0.14 -0.82 16 22 C -0.12 -0.98 5.25 -26.69 -0.14 -1.12 16 23 C 0.11 1.01 5.97 -3.67 -0.02 0.99 16 24 C 0.53 11.06 6.93 -11.87 -0.08 10.97 16 25 O -0.55 -13.16 15.32 5.56 0.09 -13.08 16 26 H 0.07 1.60 7.86 -51.93 -0.41 1.19 16 27 H 0.08 2.14 7.20 -51.93 -0.37 1.77 16 28 H 0.07 1.02 7.92 -51.93 -0.41 0.61 16 29 H 0.07 1.41 8.14 -51.93 -0.42 0.99 16 30 H 0.07 0.67 8.12 -51.93 -0.42 0.25 16 31 H 0.09 0.79 8.14 -51.93 -0.42 0.37 16 32 H 0.09 1.58 7.47 -51.93 -0.39 1.19 16 33 H 0.07 0.77 8.14 -51.93 -0.42 0.35 16 34 H 0.11 1.27 6.12 -51.93 -0.32 0.95 16 35 H 0.10 1.22 6.97 -51.93 -0.36 0.86 16 36 H 0.07 0.46 7.41 -51.93 -0.38 0.08 16 37 H 0.08 1.01 8.14 -51.93 -0.42 0.59 16 38 H 0.08 0.53 7.31 -51.93 -0.38 0.15 16 39 H 0.09 0.17 7.32 -51.93 -0.38 -0.21 16 40 H 0.10 0.00 8.04 -51.93 -0.42 -0.42 16 41 H 0.14 0.63 7.61 -51.93 -0.39 0.24 16 42 H 0.14 0.06 8.14 -51.93 -0.42 -0.36 16 43 H 0.13 -0.03 7.84 -51.93 -0.41 -0.43 16 44 H 0.34 5.07 9.20 45.56 0.42 5.49 16 45 H 0.31 3.75 7.65 45.56 0.35 4.10 16 46 H 0.10 0.36 7.85 -51.93 -0.41 -0.05 16 47 H 0.09 0.65 8.09 -51.93 -0.42 0.23 16 48 H 0.08 0.40 8.12 -51.93 -0.42 -0.02 16 49 H 0.09 1.15 8.14 -51.93 -0.42 0.72 16 50 H 0.09 0.88 5.24 -51.93 -0.27 0.61 16 51 H 0.06 0.36 8.05 -51.93 -0.42 -0.06 16 LS Contribution 401.78 15.07 6.05 6.05 Total: -1.00 -54.62 401.78 -7.37 -62.00 By element: Atomic # 1 Polarization: 27.92 SS G_CDS: -8.76 Total: 19.17 kcal Atomic # 6 Polarization: 33.88 SS G_CDS: -1.16 Total: 32.72 kcal Atomic # 7 Polarization: -19.70 SS G_CDS: -0.91 Total: -20.62 kcal Atomic # 8 Polarization: -96.73 SS G_CDS: -2.59 Total: -99.32 kcal Total LS contribution 6.05 Total: 6.05 kcal Total: -54.62 -7.37 -62.00 kcal The number of atoms in the molecule is 51 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300009850822.mol2 52 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute -23.424 kcal (2) G-P(sol) polarization free energy of solvation -54.624 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -78.049 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.371 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -61.995 kcal (6) G-S(sol) free energy of system = (1) + (5) -85.420 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.37 seconds