Wall clock time and date at job start Mon Jan 13 2020 22:25:24 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 1.21919 * 1 3 3 O 1.21919 * 120.00601 * 2 1 4 4 C 1.50702 * 119.99920 * 180.02562 * 2 1 3 5 5 C 1.50703 * 109.46921 * 359.97438 * 4 2 1 6 6 O 1.21281 * 119.99949 * 243.84315 * 5 4 2 7 7 N 1.34774 * 119.99969 * 63.85309 * 5 4 2 8 8 C 1.46893 * 120.47691 * 174.20899 * 7 5 4 9 9 C 1.53320 * 108.76753 * 124.53631 * 8 7 5 10 10 C 1.52754 * 109.10275 * 52.53676 * 9 8 7 11 11 C 1.53421 * 113.47974 * 73.23776 * 10 9 8 12 12 C 1.53845 * 86.96946 * 89.37237 * 11 10 9 13 13 C 1.53006 * 113.60081 * 139.72219 * 12 11 10 14 Xx 1.56994 * 109.47138 * 175.00056 * 13 12 11 15 14 O 1.42003 * 120.00132 * 359.97438 * 14 13 12 16 15 O 1.41998 * 120.00192 * 180.02562 * 14 13 12 17 16 C 1.53400 * 113.52515 * 171.07572 * 10 9 8 18 17 C 1.52757 * 113.00701 * 302.21869 * 10 9 8 19 18 C 1.46882 * 120.47583 * 354.22355 * 7 5 4 20 19 C 1.52998 * 109.47362 * 119.99796 * 4 2 1 21 20 C 1.52999 * 109.47398 * 180.02562 * 20 4 2 22 21 C 1.53004 * 109.46836 * 300.00153 * 21 20 4 23 22 C 1.52995 * 109.47283 * 60.00128 * 22 21 20 24 23 C 1.52999 * 109.47080 * 299.99723 * 23 22 21 25 24 H 1.09002 * 109.58334 * 4.74580 * 8 7 5 26 25 H 1.08997 * 109.58239 * 244.31775 * 8 7 5 27 26 H 1.09005 * 109.52975 * 292.65058 * 9 8 7 28 27 H 1.08998 * 109.59450 * 172.46852 * 9 8 7 29 28 H 1.09001 * 113.62895 * 334.85282 * 11 10 9 30 29 H 1.08998 * 113.70831 * 203.90755 * 11 10 9 31 30 H 1.08992 * 113.60564 * 270.50847 * 12 11 10 32 31 H 1.09004 * 109.47183 * 54.99832 * 13 12 11 33 32 H 1.09000 * 109.46989 * 295.00306 * 13 12 11 34 33 H 0.96698 * 113.99724 * 0.02562 * 15 14 13 35 34 H 0.96695 * 114.00658 * 179.97438 * 16 14 13 36 35 H 1.08998 * 113.62919 * 156.14988 * 17 10 9 37 36 H 1.08991 * 113.63159 * 25.18972 * 17 10 9 38 37 H 1.08997 * 109.53673 * 177.67075 * 18 10 9 39 38 H 1.09002 * 109.53069 * 297.89191 * 18 10 9 40 39 H 1.09005 * 109.58440 * 355.24850 * 19 7 5 41 40 H 1.09000 * 109.58816 * 115.67531 * 19 7 5 42 41 H 1.09000 * 109.47333 * 300.00156 * 20 4 2 43 42 H 1.09006 * 109.46970 * 60.00085 * 20 4 2 44 43 H 1.09004 * 109.47283 * 180.02562 * 21 20 4 45 44 H 1.08993 * 109.46968 * 60.00190 * 21 20 4 46 45 H 1.09000 * 109.47194 * 299.99441 * 22 21 20 47 46 H 1.09003 * 109.46753 * 180.02562 * 22 21 20 48 47 H 1.09000 * 109.47364 * 179.97438 * 23 22 21 49 48 H 1.09000 * 109.47566 * 59.99542 * 23 22 21 50 49 H 1.09003 * 109.47454 * 300.00594 * 24 23 22 51 50 H 1.09001 * 109.47541 * 179.97438 * 24 23 22 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 6 0.9933 -2.4505 -0.0005 6 8 0.9515 -3.2125 0.9422 7 7 0.1641 -2.6282 -1.0479 8 6 -0.7049 -3.8105 -1.1180 9 6 -2.1570 -3.3463 -1.2817 10 6 -2.2430 -2.3801 -2.4617 11 6 -2.1157 -3.0692 -3.8265 12 6 -3.6444 -3.2388 -3.7920 13 6 -4.3186 -2.9930 -5.1434 14 8 -6.3937 -3.7593 -3.7952 15 8 -6.6944 -3.1621 -6.1620 16 6 -3.6814 -2.0196 -2.8544 17 6 -1.3305 -1.1650 -2.3061 18 6 0.1165 -1.6426 -2.1359 19 6 2.8523 -1.3857 -1.2499 20 6 3.6168 -2.7110 -1.2508 21 6 4.4963 -2.7932 -0.0015 22 6 3.6168 -2.7127 1.2477 23 6 2.8523 -1.3874 1.2486 24 1 -0.6078 -4.3903 -0.2001 25 1 -0.4189 -4.4240 -1.9723 26 1 -2.4827 -2.8410 -0.3724 27 1 -2.7974 -4.2083 -1.4689 28 1 -1.5705 -4.0124 -3.7906 29 1 -1.7671 -2.4085 -4.6203 30 1 -3.9702 -4.1650 -3.3189 31 1 -3.8669 -3.6376 -5.8974 32 1 -4.1866 -1.9499 -5.4309 33 1 -5.7432 -3.8328 -3.0834 34 1 -7.6207 -3.3840 -5.9954 35 1 -3.7656 -1.0677 -3.3785 36 1 -4.3953 -2.1188 -2.0368 37 1 -1.4050 -0.5371 -3.1939 38 1 -1.6312 -0.5935 -1.4280 39 1 0.7547 -0.7943 -1.8886 40 1 0.4604 -2.1036 -3.0619 41 1 2.2256 -1.3276 -2.1398 42 1 3.5607 -0.5572 -1.2495 43 1 4.2438 -2.7682 -2.1406 44 1 2.9082 -3.5392 -1.2514 45 1 5.2050 -1.9650 -0.0010 46 1 5.0413 -3.7372 -0.0024 47 1 4.2433 -2.7717 2.1377 48 1 2.9081 -3.5409 1.2472 49 1 3.5609 -0.5591 1.2491 50 1 2.2252 -1.3302 2.1384 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850795.mol2 51 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 22:25:24 Heat of formation + Delta-G solvation = -63.710091 kcal Electronic energy + Delta-G solvation = -33104.754419 eV Core-core repulsion = 28752.723643 eV Total energy + Delta-G solvation = -4352.030776 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.212 amu Computer time = 1.80 seconds Orbital eigenvalues (eV) -41.14682 -40.04284 -37.20396 -36.43578 -35.49079 -32.51404 -32.13721 -31.65325 -31.48028 -31.04996 -30.16485 -29.90296 -27.75279 -26.34375 -24.09125 -23.64874 -22.51365 -21.98987 -20.97937 -20.17280 -19.01319 -18.42622 -17.52028 -16.11157 -15.97228 -15.49465 -15.10935 -14.86865 -14.80956 -14.44678 -14.39219 -14.16919 -13.88365 -13.64250 -13.61220 -13.43387 -13.24582 -13.03974 -12.87657 -12.78932 -12.51666 -12.19906 -12.02840 -11.87152 -11.65357 -11.47619 -11.42025 -11.31045 -11.23645 -10.87393 -10.54971 -10.51518 -10.34542 -10.19620 -10.12127 -10.11437 -9.91593 -9.85707 -9.41601 -8.73293 -8.68297 -8.02987 -7.77310 -7.63822 -7.14143 -5.35768 -1.38138 3.44632 3.55263 3.62401 3.68744 3.88157 4.05253 4.26226 4.42520 4.51268 4.93204 5.02281 5.11401 5.17006 5.17752 5.25912 5.27308 5.31546 5.38121 5.47816 5.50464 5.56385 5.67465 5.69046 5.74438 5.84365 5.92443 5.96534 5.97163 6.01322 6.05764 6.09133 6.10859 6.19448 6.25434 6.34976 6.38242 6.39628 6.46461 6.64426 6.72091 6.77801 6.83752 6.90664 7.00668 7.09756 7.20967 7.46545 7.78077 8.08067 8.98917 10.32797 10.72734 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.022553 B = 0.003552 C = 0.003433 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1241.226959 B = 7880.321175 C = 8154.712792 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.679 6.679 2 C 0.510 3.490 3 O -0.683 6.683 4 C -0.149 4.149 5 C 0.564 3.436 6 O -0.563 6.563 7 N -0.599 5.599 8 C 0.114 3.886 9 C -0.110 4.110 10 C -0.068 4.068 11 C -0.105 4.105 12 C -0.177 4.177 13 C 0.324 3.676 14 O -0.703 6.703 15 O -0.656 6.656 16 C -0.126 4.126 17 C -0.116 4.116 18 C 0.118 3.882 19 C -0.103 4.103 20 C -0.118 4.118 21 C -0.115 4.115 22 C -0.130 4.130 23 C -0.075 4.075 24 H 0.089 0.911 25 H 0.056 0.944 26 H 0.079 0.921 27 H 0.070 0.930 28 H 0.092 0.908 29 H 0.095 0.905 30 H 0.136 0.864 31 H 0.134 0.866 32 H 0.135 0.865 33 H 0.306 0.694 34 H 0.341 0.659 35 H 0.094 0.906 36 H 0.086 0.914 37 H 0.063 0.937 38 H 0.103 0.897 39 H 0.108 0.892 40 H 0.044 0.956 41 H 0.067 0.933 42 H 0.074 0.926 43 H 0.056 0.944 44 H 0.054 0.946 45 H 0.058 0.942 46 H 0.052 0.948 47 H 0.050 0.950 48 H 0.083 0.917 49 H 0.066 0.934 50 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.136 -8.728 -9.452 13.042 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 -0.595 6.595 2 C 0.343 3.657 3 O -0.598 6.598 4 C -0.154 4.154 5 C 0.355 3.645 6 O -0.442 6.442 7 N -0.331 5.331 8 C -0.009 4.009 9 C -0.148 4.148 10 C -0.068 4.068 11 C -0.142 4.142 12 C -0.195 4.195 13 C 0.277 3.723 14 O -0.527 6.527 15 O -0.488 6.488 16 C -0.163 4.163 17 C -0.154 4.154 18 C -0.005 4.005 19 C -0.141 4.141 20 C -0.156 4.156 21 C -0.153 4.153 22 C -0.167 4.167 23 C -0.113 4.113 24 H 0.107 0.893 25 H 0.074 0.926 26 H 0.097 0.903 27 H 0.088 0.912 28 H 0.110 0.890 29 H 0.113 0.887 30 H 0.154 0.846 31 H 0.152 0.848 32 H 0.153 0.847 33 H 0.138 0.862 34 H 0.176 0.824 35 H 0.112 0.888 36 H 0.105 0.895 37 H 0.082 0.918 38 H 0.122 0.878 39 H 0.126 0.874 40 H 0.062 0.938 41 H 0.085 0.915 42 H 0.093 0.907 43 H 0.074 0.926 44 H 0.073 0.927 45 H 0.076 0.924 46 H 0.070 0.930 47 H 0.069 0.931 48 H 0.101 0.899 49 H 0.084 0.916 50 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges 2.097 -8.538 -9.629 13.039 hybrid contribution -0.611 -0.533 0.430 0.918 sum 1.487 -9.071 -9.199 13.005 Atomic orbital electron populations 1.90644 1.17036 1.89943 1.61835 1.17714 0.86176 0.85052 0.76725 1.90664 1.73946 1.33132 1.62059 1.22263 0.96449 0.99567 0.97162 1.20366 0.79758 0.84094 0.80252 1.90485 1.71412 1.47892 1.34431 1.47684 1.40296 1.22561 1.22595 1.21410 0.89017 0.88268 1.02218 1.21708 0.97101 0.98071 0.97966 1.21499 0.95407 0.96868 0.93056 1.23356 0.88392 1.02949 0.99530 1.24207 0.95341 1.04316 0.95629 1.32118 0.38751 1.02664 0.98767 1.94046 1.33444 1.93021 1.32151 1.93340 1.26521 1.92797 1.36140 1.23278 0.97779 0.95985 0.99287 1.21877 0.94296 0.95356 1.03863 1.21857 0.97873 0.92868 0.87909 1.21646 0.98445 0.97481 0.96491 1.21572 0.98505 0.97988 0.97514 1.21508 0.97798 1.00587 0.95370 1.21764 0.98639 0.99903 0.96379 1.21039 0.97353 0.96740 0.96165 0.89266 0.92558 0.90273 0.91160 0.88993 0.88692 0.84629 0.84823 0.84690 0.86211 0.82365 0.88782 0.89549 0.91797 0.87846 0.87376 0.93796 0.91504 0.90746 0.92552 0.92742 0.92360 0.92972 0.93077 0.89892 0.91555 0.92414 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -20.32 13.39 -20.22 -0.27 -20.60 16 2 C 0.51 14.58 5.04 36.01 0.18 14.77 16 3 O -0.68 -21.88 17.67 -20.22 -0.36 -22.24 16 4 C -0.15 -3.42 0.43 -156.81 -0.07 -3.49 16 5 C 0.56 12.36 4.34 -10.99 -0.05 12.32 16 6 O -0.56 -13.25 13.20 5.56 0.07 -13.17 16 7 N -0.60 -10.74 2.82 -172.67 -0.49 -11.23 16 8 C 0.11 1.60 6.29 -3.66 -0.02 1.58 16 9 C -0.11 -1.30 5.20 -26.69 -0.14 -1.44 16 10 C -0.07 -0.69 0.76 -154.34 -0.12 -0.80 16 11 C -0.10 -0.61 6.41 -26.07 -0.17 -0.77 16 12 C -0.18 -1.01 2.50 -89.73 -0.22 -1.24 16 13 C 0.32 1.75 9.53 37.16 0.35 2.11 16 14 O -0.70 -12.35 17.75 -57.73 -1.02 -13.38 16 15 O -0.66 -11.30 17.78 -57.73 -1.03 -12.33 16 16 C -0.13 -1.05 6.63 -26.08 -0.17 -1.23 16 17 C -0.12 -1.68 5.04 -26.69 -0.13 -1.81 16 18 C 0.12 1.94 3.59 -3.67 -0.01 1.93 16 19 C -0.10 -1.98 4.33 -26.73 -0.12 -2.10 16 20 C -0.12 -1.88 5.70 -26.73 -0.15 -2.04 16 21 C -0.12 -1.81 5.92 -26.73 -0.16 -1.97 16 22 C -0.13 -2.37 5.63 -26.73 -0.15 -2.52 16 23 C -0.07 -1.66 4.27 -26.73 -0.11 -1.77 16 24 H 0.09 1.41 6.98 -51.93 -0.36 1.05 16 25 H 0.06 0.63 7.41 -51.93 -0.38 0.24 16 26 H 0.08 1.17 8.14 -51.93 -0.42 0.75 16 27 H 0.07 0.63 7.31 -51.93 -0.38 0.25 16 28 H 0.09 0.48 7.32 -51.93 -0.38 0.10 16 29 H 0.09 0.38 8.04 -51.93 -0.42 -0.04 16 30 H 0.14 0.81 6.35 -51.93 -0.33 0.48 16 31 H 0.13 0.25 8.14 -51.93 -0.42 -0.17 16 32 H 0.14 0.38 7.84 -51.93 -0.41 -0.02 16 33 H 0.31 4.15 6.29 45.56 0.29 4.43 16 34 H 0.34 5.54 9.20 45.56 0.42 5.96 16 35 H 0.09 0.71 7.85 -51.93 -0.41 0.31 16 36 H 0.09 0.83 8.09 -51.93 -0.42 0.41 16 37 H 0.06 0.77 8.12 -51.93 -0.42 0.35 16 38 H 0.10 2.02 6.49 -51.93 -0.34 1.68 16 39 H 0.11 2.25 3.10 -51.93 -0.16 2.08 16 40 H 0.04 0.57 7.99 -51.93 -0.41 0.16 16 41 H 0.07 1.20 4.78 -51.93 -0.25 0.95 16 42 H 0.07 1.50 8.09 -51.93 -0.42 1.08 16 43 H 0.06 0.76 8.14 -51.93 -0.42 0.33 16 44 H 0.05 0.90 7.22 -51.93 -0.37 0.52 16 45 H 0.06 0.89 8.14 -51.93 -0.42 0.46 16 46 H 0.05 0.71 8.14 -51.93 -0.42 0.29 16 47 H 0.05 0.84 8.14 -51.93 -0.42 0.42 16 48 H 0.08 1.65 5.65 -51.93 -0.29 1.36 16 49 H 0.07 1.48 8.09 -51.93 -0.42 1.06 16 50 H 0.06 1.38 8.06 -51.93 -0.42 0.96 16 LS Contribution 363.33 15.07 5.48 5.48 Total: -1.00 -42.79 363.33 -7.71 -50.50 By element: Atomic # 1 Polarization: 34.29 SS G_CDS: -8.83 Total: 25.46 kcal Atomic # 6 Polarization: 12.78 SS G_CDS: -1.26 Total: 11.51 kcal Atomic # 7 Polarization: -10.74 SS G_CDS: -0.49 Total: -11.23 kcal Atomic # 8 Polarization: -79.11 SS G_CDS: -2.61 Total: -81.72 kcal Total LS contribution 5.48 Total: 5.48 kcal Total: -42.79 -7.71 -50.50 kcal The number of atoms in the molecule is 50 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. REAL300009850795.mol2 51 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 -13.213 kcal (2) G-P(sol) polarization free energy of solvation -42.790 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -56.003 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.707 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.497 kcal (6) G-S(sol) free energy of system = (1) + (5) -63.710 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.80 seconds