Wall clock time and date at job start Mon Jan 13 2020 22:25:45 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 1.21915 * 1 3 3 O 1.21920 * 120.00126 * 2 1 4 4 C 1.50701 * 120.00060 * 179.97438 * 2 1 3 5 5 O 1.42905 * 109.47080 * 0.02562 * 4 2 1 6 6 C 1.42891 * 114.00195 * 179.97438 * 5 4 2 7 7 C 1.50692 * 109.47556 * 180.02562 * 6 5 4 8 8 C 1.36093 * 126.52774 * 89.99656 * 7 6 5 9 9 C 1.47418 * 126.44599 * 359.95074 * 8 7 6 10 10 O 1.21612 * 120.00259 * 353.52382 * 9 8 7 11 11 N 1.34780 * 120.00128 * 173.52185 * 9 8 7 12 12 C 1.46889 * 120.47245 * 172.66245 * 11 9 8 13 13 C 1.53326 * 108.76478 * 124.54645 * 12 11 9 14 14 C 1.52759 * 109.10243 * 52.53406 * 13 12 11 15 15 C 1.53417 * 113.47688 * 73.23566 * 14 13 12 16 16 C 1.53838 * 86.96972 * 89.37459 * 15 14 13 17 17 C 1.53009 * 113.60329 * 139.72069 * 16 15 14 18 Xx 1.56998 * 109.47105 * 174.99871 * 17 16 15 19 18 O 1.42001 * 120.00389 * 239.99740 * 18 17 16 20 19 O 1.42005 * 119.99882 * 59.99909 * 18 17 16 21 20 C 1.53394 * 113.52640 * 171.07538 * 14 13 12 22 21 C 1.52756 * 113.00222 * 302.22134 * 14 13 12 23 22 C 1.46873 * 120.47501 * 352.68902 * 11 9 8 24 23 N 1.36067 * 107.10489 * 180.20897 * 8 7 6 25 24 C 1.29928 * 108.47478 * 359.60353 * 24 8 7 26 25 O 1.34049 * 109.24675 * 0.40605 * 25 24 8 27 26 H 1.08999 * 109.47306 * 240.00267 * 4 2 1 28 27 H 1.09006 * 109.47095 * 119.99853 * 4 2 1 29 28 H 1.09005 * 109.46727 * 59.99860 * 6 5 4 30 29 H 1.09007 * 109.47370 * 300.00269 * 6 5 4 31 30 H 1.09000 * 109.59389 * 4.75645 * 12 11 9 32 31 H 1.09009 * 109.70484 * 244.39908 * 12 11 9 33 32 H 1.08998 * 109.53147 * 292.64669 * 13 12 11 34 33 H 1.09000 * 109.53138 * 172.42503 * 13 12 11 35 34 H 1.08999 * 113.63264 * 334.85737 * 15 14 13 36 35 H 1.09003 * 113.62822 * 203.89258 * 15 14 13 37 36 H 1.08996 * 113.60850 * 270.50611 * 16 15 14 38 37 H 1.08994 * 109.47407 * 54.99872 * 17 16 15 39 38 H 1.09006 * 109.46783 * 294.99876 * 17 16 15 40 39 H 0.96691 * 114.00313 * 179.97438 * 19 18 17 41 40 H 0.96696 * 114.00203 * 359.97438 * 20 18 17 42 41 H 1.08999 * 113.63256 * 156.14861 * 21 14 13 43 42 H 1.08996 * 113.62818 * 25.18845 * 21 14 13 44 43 H 1.09001 * 109.53147 * 177.67002 * 22 14 13 45 44 H 1.08997 * 109.53044 * 297.89030 * 22 14 13 46 45 H 1.09004 * 109.58543 * 355.23589 * 23 11 9 47 46 H 1.09005 * 109.58902 * 115.66513 * 23 11 9 48 47 H 1.08003 * 125.37735 * 180.11959 * 25 24 8 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 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 8 1.0440 -2.3913 0.0005 6 6 1.6585 -3.6813 0.0004 7 6 0.5919 -4.7459 -0.0003 8 6 0.0190 -5.3178 -1.0944 9 6 0.3244 -5.0117 -2.5037 10 8 1.0741 -4.0943 -2.7781 11 7 -0.2272 -5.7486 -3.4882 12 6 -0.0609 -5.3572 -4.8942 13 6 0.5453 -6.5353 -5.6658 14 6 -0.2963 -7.7848 -5.4126 15 6 -1.6488 -7.7677 -6.1366 16 6 -0.9302 -8.4337 -7.3226 17 6 -1.7550 -9.5285 -8.0023 18 8 -1.5850 -9.9452 -10.5535 19 8 0.3009 -10.6290 -9.1304 20 6 0.0883 -8.9729 -6.3033 21 6 -0.4034 -8.1423 -3.9313 22 6 -1.0037 -6.9542 -3.1705 23 7 -0.8927 -6.2211 -0.6425 24 6 -0.8740 -6.2104 0.6566 25 8 0.0263 -5.3111 1.0781 26 1 2.5993 -1.3625 0.8906 27 1 2.5993 -1.3632 -0.8894 28 1 2.2786 -3.7884 0.8905 29 1 2.2788 -3.7884 -0.8896 30 1 0.6055 -4.4970 -4.9578 31 1 -1.0304 -5.1006 -5.3214 32 1 1.5659 -6.7080 -5.3244 33 1 0.5499 -6.3089 -6.7320 34 1 -2.0149 -6.7645 -6.3550 35 1 -2.4022 -8.4024 -5.6699 36 1 -0.5058 -7.7224 -8.0310 37 1 -2.7203 -9.1219 -8.3037 38 1 -1.9094 -10.3525 -7.3056 39 1 -1.0379 -10.2928 -11.2709 40 1 0.6235 -10.6571 -8.2193 41 1 -0.1849 -9.9407 -5.8827 42 1 1.1191 -8.9389 -6.6558 43 1 -1.0470 -9.0139 -3.8125 44 1 0.5884 -8.3638 -3.5373 45 1 -0.9582 -7.1461 -2.0985 46 1 -2.0407 -6.8117 -3.4747 47 1 -1.4901 -6.8253 1.2959 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300009850796.mol2 48 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 22:25:45 Heat of formation + Delta-G solvation = -58.480275 kcal Electronic energy + Delta-G solvation = -34321.872481 eV Core-core repulsion = 29321.901149 eV Total energy + Delta-G solvation = -4999.971332 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 354.175 amu Computer time = 1.97 seconds Orbital eigenvalues (eV) -43.59039 -41.47037 -39.47702 -37.65635 -36.48033 -36.09104 -35.07712 -32.38722 -32.17846 -31.92494 -31.75671 -31.68464 -31.31385 -28.48190 -27.26297 -26.76782 -25.54536 -24.50221 -24.17177 -23.05002 -21.94863 -21.29708 -20.09049 -18.78396 -18.08296 -17.61143 -17.07838 -16.67495 -16.41264 -16.04403 -15.60372 -15.55836 -15.39478 -15.23498 -15.13620 -15.00038 -14.67471 -14.42656 -14.14775 -14.01329 -13.92944 -13.53233 -13.50470 -13.26165 -13.23882 -13.06464 -12.76259 -12.67993 -12.44117 -12.10097 -11.94599 -11.69964 -11.49644 -11.37899 -11.19910 -11.03513 -10.99220 -10.88090 -10.41423 -10.33626 -10.10398 -9.86822 -9.19656 -8.98247 -8.91722 -8.76004 -7.63715 -7.50590 -7.07791 -5.60290 -1.63544 0.97497 1.84341 2.40601 2.79285 3.17693 3.25221 3.33954 3.48141 3.69463 3.75302 3.82647 4.03636 4.14620 4.30821 4.40624 4.53856 4.65621 4.73885 4.78805 4.84846 4.87765 4.90901 4.97174 5.11206 5.14211 5.15395 5.23210 5.33478 5.36942 5.43594 5.45042 5.50040 5.54476 5.62667 5.65588 5.73897 5.81022 5.86164 6.12746 6.22534 6.51766 6.69319 6.74988 7.10469 7.21062 7.34487 7.53017 7.84131 8.07425 10.51127 10.95331 Molecular weight = 354.17amu Principal moments of inertia in cm(-1) A = 0.016542 B = 0.002274 C = 0.002098 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1692.271395 B =12309.423151 C =13341.394727 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.501 3.499 3 O -0.694 6.694 4 C 0.001 3.999 5 O -0.345 6.345 6 C 0.128 3.872 7 C 0.067 3.933 8 C -0.061 4.061 9 C 0.603 3.397 10 O -0.513 6.513 11 N -0.600 5.600 12 C 0.111 3.889 13 C -0.112 4.112 14 C -0.073 4.073 15 C -0.102 4.102 16 C -0.170 4.170 17 C 0.312 3.688 18 O -0.640 6.640 19 O -0.704 6.704 20 C -0.130 4.130 21 C -0.116 4.116 22 C 0.078 3.922 23 N -0.468 5.468 24 C 0.179 3.821 25 O -0.188 6.188 26 H 0.047 0.953 27 H 0.052 0.948 28 H 0.063 0.937 29 H 0.095 0.905 30 H 0.099 0.901 31 H 0.069 0.931 32 H 0.077 0.923 33 H 0.080 0.920 34 H 0.095 0.905 35 H 0.097 0.903 36 H 0.136 0.864 37 H 0.137 0.863 38 H 0.129 0.871 39 H 0.344 0.656 40 H 0.304 0.696 41 H 0.095 0.905 42 H 0.088 0.912 43 H 0.077 0.923 44 H 0.071 0.929 45 H 0.143 0.857 46 H 0.062 0.938 47 H 0.256 0.744 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.246 -28.120 -6.158 29.456 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 -0.588 6.588 2 C 0.335 3.665 3 O -0.612 6.612 4 C -0.078 4.078 5 O -0.264 6.264 6 C 0.050 3.950 7 C 0.010 3.990 8 C -0.181 4.181 9 C 0.390 3.610 10 O -0.388 6.388 11 N -0.334 5.334 12 C -0.011 4.011 13 C -0.150 4.150 14 C -0.074 4.074 15 C -0.139 4.139 16 C -0.188 4.188 17 C 0.265 3.735 18 O -0.472 6.472 19 O -0.526 6.526 20 C -0.167 4.167 21 C -0.155 4.155 22 C -0.045 4.045 23 N -0.198 5.198 24 C -0.048 4.048 25 O -0.073 6.073 26 H 0.065 0.935 27 H 0.070 0.930 28 H 0.081 0.919 29 H 0.113 0.887 30 H 0.117 0.883 31 H 0.087 0.913 32 H 0.096 0.904 33 H 0.098 0.902 34 H 0.113 0.887 35 H 0.115 0.885 36 H 0.154 0.846 37 H 0.155 0.845 38 H 0.147 0.853 39 H 0.180 0.820 40 H 0.135 0.865 41 H 0.113 0.887 42 H 0.106 0.894 43 H 0.095 0.905 44 H 0.090 0.910 45 H 0.160 0.840 46 H 0.080 0.920 47 H 0.271 0.729 Dipole moment (debyes) X Y Z Total from point charges -7.293 -27.308 -6.830 29.078 hybrid contribution 1.375 -0.684 0.055 1.537 sum -5.918 -27.992 -6.775 29.402 Atomic orbital electron populations 1.90637 1.17660 1.90059 1.60479 1.17953 0.86649 0.85075 0.76871 1.90682 1.74243 1.32419 1.63850 1.24106 0.94184 0.90393 0.99109 1.88187 1.32342 1.10669 1.95234 1.20883 0.88917 0.82683 1.02510 1.23536 0.96646 0.95663 0.83139 1.21311 1.00270 1.01190 0.95317 1.16772 0.79935 0.81642 0.82610 1.90882 1.35406 1.29896 1.82607 1.47691 1.53202 1.26872 1.05598 1.21608 1.01659 0.97935 0.79892 1.21752 0.99551 0.93042 1.00681 1.21496 0.94731 0.95919 0.95223 1.23283 0.97862 1.01587 0.91212 1.23935 1.00454 0.98245 0.96136 1.31975 0.86349 0.94397 0.60777 1.93343 1.40391 1.86284 1.27208 1.94053 1.47604 1.88447 1.22466 1.23307 1.00511 0.98253 0.94619 1.21891 1.02359 0.98264 0.92945 1.22648 0.93873 0.82589 1.05368 1.70361 1.19600 1.20135 1.09687 1.28106 0.92437 0.92904 0.91382 1.84415 1.43305 1.43345 1.36235 0.93490 0.93032 0.91912 0.88718 0.88305 0.91297 0.90430 0.90174 0.88669 0.88483 0.84650 0.84517 0.85323 0.82042 0.86510 0.88701 0.89374 0.90488 0.91025 0.84023 0.91951 0.72872 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.67 -25.64 17.40 -26.62 -0.46 -26.10 16 2 C 0.50 17.44 8.13 36.01 0.29 17.74 16 3 O -0.69 -25.80 18.00 -20.23 -0.36 -26.16 16 4 C 0.00 0.02 6.50 36.01 0.23 0.25 16 5 O -0.35 -8.84 9.86 -55.08 -0.54 -9.38 16 6 C 0.13 2.37 5.86 36.00 0.21 2.58 16 7 C 0.07 1.11 7.07 -35.08 -0.25 0.86 16 8 C -0.06 -0.94 6.67 -83.02 -0.55 -1.49 16 9 C 0.60 9.48 7.67 -12.52 -0.10 9.38 16 10 O -0.51 -9.98 14.30 5.27 0.08 -9.90 16 11 N -0.60 -6.67 2.94 -173.94 -0.51 -7.18 16 12 C 0.11 1.01 6.29 -3.66 -0.02 0.99 16 13 C -0.11 -0.66 5.20 -26.69 -0.14 -0.80 16 14 C -0.07 -0.25 0.76 -154.34 -0.12 -0.37 16 15 C -0.10 -0.12 6.41 -26.08 -0.17 -0.29 16 16 C -0.17 -0.31 3.81 -89.74 -0.34 -0.65 16 17 C 0.31 0.60 8.89 37.16 0.33 0.93 16 18 O -0.64 -9.25 17.78 -57.73 -1.03 -10.28 16 19 O -0.70 -10.17 17.73 -57.73 -1.02 -11.19 16 20 C -0.13 -0.30 5.54 -26.08 -0.14 -0.45 16 21 C -0.12 -0.53 5.25 -26.69 -0.14 -0.67 16 22 C 0.08 0.60 6.00 -3.67 -0.02 0.58 16 23 N -0.47 -5.46 7.81 -11.48 -0.09 -5.55 16 24 C 0.18 1.72 13.19 51.96 0.69 2.41 16 25 O -0.19 -2.57 10.73 6.51 0.07 -2.50 16 26 H 0.05 1.13 8.14 -51.93 -0.42 0.71 16 27 H 0.05 1.29 8.14 -51.93 -0.42 0.87 16 28 H 0.06 0.99 8.14 -51.93 -0.42 0.57 16 29 H 0.10 1.70 6.64 -51.92 -0.34 1.36 16 30 H 0.10 1.15 6.98 -51.93 -0.36 0.79 16 31 H 0.07 0.52 7.42 -51.92 -0.39 0.14 16 32 H 0.08 0.56 8.14 -51.93 -0.42 0.14 16 33 H 0.08 0.37 7.31 -51.93 -0.38 -0.01 16 34 H 0.09 0.16 7.32 -51.93 -0.38 -0.22 16 35 H 0.10 -0.08 8.03 -51.93 -0.42 -0.50 16 36 H 0.14 0.44 7.61 -51.93 -0.39 0.04 16 37 H 0.14 -0.06 8.14 -51.93 -0.42 -0.48 16 38 H 0.13 -0.22 7.84 -51.93 -0.41 -0.63 16 39 H 0.34 4.68 9.20 45.56 0.42 5.10 16 40 H 0.30 3.07 7.65 45.56 0.35 3.42 16 41 H 0.09 0.07 7.85 -51.93 -0.41 -0.34 16 42 H 0.09 0.34 8.09 -51.93 -0.42 -0.08 16 43 H 0.08 0.18 8.12 -51.93 -0.42 -0.24 16 44 H 0.07 0.42 8.14 -51.93 -0.42 0.00 16 45 H 0.14 1.27 4.01 -64.05 -0.26 1.02 16 46 H 0.06 0.43 8.05 -51.93 -0.42 0.01 16 47 H 0.26 0.86 8.06 -52.48 -0.42 0.44 16 LS Contribution 388.81 15.07 5.86 5.86 Total: -1.00 -53.85 388.81 -5.44 -59.29 By element: Atomic # 1 Polarization: 19.28 SS G_CDS: -7.19 Total: 12.09 kcal Atomic # 6 Polarization: 31.24 SS G_CDS: -0.24 Total: 31.00 kcal Atomic # 7 Polarization: -12.13 SS G_CDS: -0.60 Total: -12.73 kcal Atomic # 8 Polarization: -92.24 SS G_CDS: -3.27 Total: -95.51 kcal Total LS contribution 5.86 Total: 5.86 kcal Total: -53.85 -5.44 -59.29 kcal The number of atoms in the molecule is 47 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. REAL300009850796.mol2 48 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 0.810 kcal (2) G-P(sol) polarization free energy of solvation -53.847 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -53.038 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.443 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -59.290 kcal (6) G-S(sol) free energy of system = (1) + (5) -58.480 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.97 seconds