Wall clock time and date at job start Wed Jan 15 2020 11:29:35 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 C 2 2 C 1.53004 * 1 3 3 N 1.46498 * 109.46973 * 2 1 4 4 C 1.34771 * 120.00152 * 276.93582 * 3 2 1 5 5 O 1.21600 * 119.99999 * 176.09902 * 4 3 2 6 6 C 1.47510 * 120.00117 * 356.09270 * 4 3 2 7 7 N 1.31178 * 122.57699 * 6.15339 * 6 4 3 8 8 S 1.56194 * 108.93444 * 179.97438 * 7 6 4 9 9 N 1.69345 * 97.40132 * 359.97438 * 8 7 6 10 10 C 1.30923 * 106.29604 * 359.73110 * 9 8 7 11 11 O 1.35796 * 123.73944 * 180.22351 * 10 9 8 12 12 C 1.46503 * 119.99772 * 96.94025 * 3 2 1 13 13 H 1.09003 * 109.47252 * 179.97438 * 12 3 2 14 14 C 1.52993 * 109.47551 * 59.99610 * 12 3 2 15 15 C 1.53002 * 109.47051 * 299.99607 * 12 3 2 16 16 N 1.46501 * 109.46989 * 305.00366 * 15 12 3 17 17 C 1.34782 * 120.00321 * 179.97438 * 16 15 12 18 18 O 1.21556 * 119.99349 * 359.97438 * 17 16 15 19 19 C 1.47853 * 120.00522 * 179.97438 * 17 16 15 20 20 C 1.39718 * 120.12348 * 0.02562 * 19 17 16 21 21 C 1.38066 * 120.22913 * 180.02562 * 20 19 17 22 22 C 1.38139 * 120.27020 * 0.02562 * 21 20 19 23 23 C 1.39593 * 119.89312 * 359.97392 * 22 21 20 24 24 C 1.38845 * 120.25679 * 359.97438 * 23 22 21 25 Xx 1.57060 * 106.90159 * 180.02562 * 23 22 21 26 25 O 1.41990 * 126.47649 * 179.97438 * 25 23 22 27 26 O 1.42091 * 107.04412 * 0.22403 * 25 23 22 28 27 C 1.42642 * 108.81926 * 359.63354 * 27 25 23 29 28 H 1.08996 * 109.46688 * 179.97438 * 1 2 3 30 29 H 1.08991 * 109.47001 * 299.99897 * 1 2 3 31 30 H 1.09003 * 109.46809 * 59.99877 * 1 2 3 32 31 H 1.08996 * 109.47430 * 239.99958 * 2 1 3 33 32 H 1.09003 * 109.46809 * 120.00123 * 2 1 3 34 33 H 1.08999 * 109.47474 * 180.02562 * 14 12 3 35 34 H 1.09003 * 109.47161 * 300.00446 * 14 12 3 36 35 H 1.09007 * 109.46947 * 59.99823 * 14 12 3 37 36 H 1.08997 * 109.47442 * 185.00277 * 15 12 3 38 37 H 1.08998 * 109.47200 * 65.00042 * 15 12 3 39 38 H 0.97007 * 120.00453 * 359.97438 * 16 15 12 40 39 H 1.07998 * 119.88743 * 359.97438 * 20 19 17 41 40 H 1.08008 * 119.86428 * 179.97438 * 21 20 19 42 41 H 1.08005 * 120.19899 * 180.02562 * 24 23 22 43 42 H 0.96702 * 113.99946 * 180.02562 * 26 25 23 44 43 H 1.09006 * 109.68900 * 240.27098 * 28 27 25 45 44 H 1.09008 * 109.27647 * 120.23417 * 28 27 25 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 7 2.0183 1.3812 0.0000 4 6 2.1101 2.0635 -1.1586 5 8 2.4475 3.2318 -1.1511 6 6 1.8013 1.3932 -2.4358 7 7 1.3208 0.1740 -2.4955 8 16 1.1134 -0.2161 -3.9936 9 7 1.6574 1.2358 -4.6746 10 6 1.9907 2.0094 -3.6723 11 8 2.4726 3.2703 -3.8206 12 6 2.4070 2.0207 1.2595 13 1 2.7420 3.0390 1.0618 14 6 3.5443 1.2266 1.9050 15 6 1.2060 2.0533 2.2068 16 7 0.0775 2.7098 1.5422 17 6 -1.0958 2.8528 2.1899 18 8 -1.2176 2.4366 3.3255 19 6 -2.2346 3.5158 1.5194 20 6 -2.0975 3.9947 0.2140 21 6 -3.1593 4.6147 -0.4141 22 6 -4.3647 4.7667 0.2432 23 6 -4.5107 4.2914 1.5476 24 6 -3.4490 3.6656 2.1871 25 8 -6.5713 4.3176 3.2470 26 8 -6.6103 5.2728 0.8974 27 6 -5.6729 5.3860 -0.1718 28 1 -0.3632 -1.0277 -0.0005 29 1 -0.3633 0.5138 0.8899 30 1 -0.3633 0.5139 -0.8900 31 1 1.8934 -0.5138 -0.8899 32 1 1.8933 -0.5139 0.8900 33 1 3.8331 1.7021 2.8423 34 1 3.2097 0.2082 2.1027 35 1 4.3999 1.2034 1.2301 36 1 1.4689 2.6070 3.1081 37 1 0.9269 1.0343 2.4749 38 1 0.1746 3.0416 0.6358 39 1 -1.1575 3.8802 -0.3053 40 1 -3.0467 4.9830 -1.4231 41 1 -3.5631 3.2978 3.1961 42 1 -7.4918 4.6027 3.3277 43 1 -5.5172 6.4374 -0.4138 44 1 -6.0608 4.8649 -1.0471 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300031293272.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:29:35 Heat of formation + Delta-G solvation = 81.769471 kcal Electronic energy + Delta-G solvation = -35284.290303 eV Core-core repulsion = 30373.160903 eV Total energy + Delta-G solvation = -4911.129400 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 12.59 seconds Orbital eigenvalues (eV) -40.98663 -40.21798 -39.10954 -38.04337 -36.49667 -35.21572 -34.66322 -33.09068 -32.18536 -32.16213 -31.85836 -31.02076 -30.12386 -29.64293 -27.32723 -25.83186 -25.51549 -23.34032 -23.02811 -22.74432 -21.93152 -20.47040 -19.72321 -18.61148 -18.21045 -18.09901 -16.86793 -16.56948 -16.28401 -16.02682 -15.55656 -15.45230 -15.22839 -15.03562 -14.87787 -14.68929 -14.37747 -14.03636 -13.84526 -13.61852 -13.61319 -13.39756 -13.33968 -13.10301 -12.93756 -12.82273 -12.54236 -12.38392 -12.08105 -12.00654 -11.76991 -11.54497 -11.06484 -10.90357 -10.60848 -10.52081 -10.47569 -10.26191 -10.11819 -9.97220 -9.43390 -9.34844 -9.23878 -9.17446 -8.97457 -8.67811 -8.50662 -7.73758 -6.49645 -5.85472 -2.16140 -0.09246 0.30871 1.29951 2.17133 2.44277 2.67340 3.02701 3.05658 3.27575 3.28022 3.71874 3.80063 4.10965 4.19319 4.21128 4.34544 4.46097 4.64346 4.89154 5.04781 5.07708 5.12548 5.25460 5.27334 5.29907 5.30443 5.34679 5.38893 5.43490 5.47830 5.50205 5.58270 5.68734 5.69082 5.79652 5.88040 5.93735 5.99426 6.10564 6.24903 6.29451 6.43100 6.48697 6.83907 7.09355 7.25337 7.55870 7.76391 8.22751 8.62934 9.13203 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.009277 B = 0.003124 C = 0.002639 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3017.434229 B = 8961.026982 C =10606.100665 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.159 4.159 2 C 0.104 3.896 3 N -0.607 5.607 4 C 0.601 3.399 5 O -0.504 6.504 6 C -0.048 4.048 7 N -0.484 5.484 8 S 0.403 5.597 9 N -0.589 5.589 10 C 0.381 3.619 11 O -0.639 6.639 12 C 0.123 3.877 13 H 0.110 0.890 14 C -0.157 4.157 15 C 0.112 3.888 16 N -0.708 5.708 17 C 0.565 3.435 18 O -0.528 6.528 19 C -0.098 4.098 20 C -0.065 4.065 21 C -0.099 4.099 22 C -0.053 4.053 23 C 0.247 3.753 24 C -0.069 4.069 25 O -0.581 6.581 26 O -0.457 6.457 27 C 0.088 3.912 28 H 0.059 0.941 29 H 0.049 0.951 30 H 0.058 0.942 31 H 0.113 0.887 32 H 0.066 0.934 33 H 0.070 0.930 34 H 0.062 0.938 35 H 0.068 0.932 36 H 0.083 0.917 37 H 0.078 0.922 38 H 0.407 0.593 39 H 0.155 0.845 40 H 0.172 0.828 41 H 0.177 0.823 42 H 0.348 0.652 43 H 0.074 0.926 44 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.950 -4.056 9.438 10.687 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 C -0.218 4.218 2 C -0.020 4.020 3 N -0.344 5.344 4 C 0.386 3.614 5 O -0.377 6.377 6 C -0.238 4.238 7 N -0.331 5.331 8 S 0.442 5.558 9 N -0.466 5.466 10 C 0.163 3.837 11 O -0.547 6.547 12 C 0.019 3.981 13 H 0.128 0.872 14 C -0.215 4.215 15 C -0.012 4.012 16 N -0.360 5.360 17 C 0.351 3.649 18 O -0.405 6.405 19 C -0.102 4.102 20 C -0.083 4.083 21 C -0.116 4.116 22 C -0.054 4.054 23 C 0.232 3.768 24 C -0.088 4.088 25 O -0.412 6.412 26 O -0.396 6.396 27 C 0.006 3.994 28 H 0.078 0.922 29 H 0.068 0.932 30 H 0.077 0.923 31 H 0.131 0.869 32 H 0.084 0.916 33 H 0.089 0.911 34 H 0.081 0.919 35 H 0.087 0.913 36 H 0.101 0.899 37 H 0.096 0.904 38 H 0.244 0.756 39 H 0.173 0.827 40 H 0.189 0.811 41 H 0.194 0.806 42 H 0.184 0.816 43 H 0.091 0.909 44 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges -2.840 -4.946 9.398 10.993 hybrid contribution -0.511 1.427 0.670 1.657 sum -3.350 -3.519 10.068 11.179 Atomic orbital electron populations 1.22155 0.96238 1.01774 1.01585 1.21905 0.94523 0.81995 1.03561 1.47987 1.66161 1.14849 1.05406 1.17207 0.77158 0.85487 0.81582 1.90825 1.45893 1.15249 1.85707 1.22882 1.11170 0.91548 0.98182 1.72710 1.17378 1.17350 1.25648 1.81742 1.56323 1.26260 0.91438 1.77565 1.38617 1.04210 1.26203 1.20872 0.85943 0.92379 0.84463 1.93958 1.58999 1.10765 1.90995 1.21296 0.93357 0.99939 0.83535 0.87218 1.22058 0.97956 1.00460 1.01054 1.21890 0.85118 0.98609 0.95562 1.45838 1.11399 1.59744 1.19028 1.17697 0.82147 0.79415 0.85688 1.90828 1.82864 1.49353 1.17494 1.19758 0.92023 1.03821 0.94584 1.21764 1.00198 0.93416 0.92947 1.21092 0.89330 0.99540 1.01673 1.23593 0.97617 0.96286 0.87898 1.30525 0.60661 1.02858 0.82780 1.21490 0.86969 0.96400 1.03919 1.93526 1.31464 1.83479 1.32698 1.94963 1.32153 1.83871 1.28654 1.20683 0.85934 0.98702 0.94065 0.92218 0.93225 0.92305 0.86944 0.91612 0.91118 0.91861 0.91333 0.89933 0.90392 0.75622 0.82740 0.81097 0.80601 0.81571 0.90898 0.90803 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 138. 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 C -0.16 -1.95 9.38 37.16 0.35 -1.60 16 2 C 0.10 1.31 4.94 -4.04 -0.02 1.29 16 3 N -0.61 -8.69 1.87 -167.34 -0.31 -9.01 16 4 C 0.60 11.93 7.30 -12.48 -0.09 11.83 16 5 O -0.50 -11.65 15.08 -12.85 -0.19 -11.85 16 6 C -0.05 -1.06 6.38 -83.92 -0.54 -1.59 16 7 N -0.48 -9.04 6.01 24.03 0.14 -8.90 16 8 S 0.40 7.62 24.20 -107.50 -2.60 5.02 16 9 N -0.59 -14.99 12.18 28.50 0.35 -14.64 16 10 C 0.38 10.43 8.18 -17.49 -0.14 10.28 16 11 O -0.64 -20.82 17.65 -37.23 -0.66 -21.48 16 12 C 0.12 1.41 2.79 -67.93 -0.19 1.22 16 13 H 0.11 1.44 6.90 -51.93 -0.36 1.08 16 14 C -0.16 -1.42 9.18 37.15 0.34 -1.08 16 15 C 0.11 1.15 4.35 -4.04 -0.02 1.13 16 16 N -0.71 -7.92 3.95 -61.25 -0.24 -8.16 16 17 C 0.56 6.76 7.56 -12.32 -0.09 6.67 16 18 O -0.53 -7.66 16.35 5.32 0.09 -7.57 16 19 C -0.10 -1.05 5.87 -104.98 -0.62 -1.66 16 20 C -0.06 -0.60 9.54 -39.09 -0.37 -0.98 16 21 C -0.10 -0.84 10.02 -39.68 -0.40 -1.23 16 22 C -0.05 -0.55 6.31 -104.22 -0.66 -1.21 16 23 C 0.25 3.09 10.26 -38.85 -0.40 2.69 16 24 C -0.07 -0.78 9.64 -38.93 -0.38 -1.15 16 25 O -0.58 -10.12 18.54 -56.57 -1.05 -11.17 16 26 O -0.46 -7.69 15.05 -56.57 -0.85 -8.54 16 27 C 0.09 1.03 7.74 35.94 0.28 1.31 16 28 H 0.06 0.66 8.14 -51.93 -0.42 0.24 16 29 H 0.05 0.58 5.12 -51.93 -0.27 0.32 16 30 H 0.06 0.85 6.92 -51.93 -0.36 0.49 16 31 H 0.11 1.65 5.26 -51.93 -0.27 1.38 16 32 H 0.07 0.67 6.45 -51.93 -0.33 0.33 16 33 H 0.07 0.51 8.14 -51.93 -0.42 0.08 16 34 H 0.06 0.51 6.67 -51.93 -0.35 0.16 16 35 H 0.07 0.71 8.14 -51.92 -0.42 0.29 16 36 H 0.08 0.77 8.14 -51.93 -0.42 0.35 16 37 H 0.08 0.79 7.14 -51.93 -0.37 0.42 16 38 H 0.41 4.81 5.90 -40.82 -0.24 4.57 16 39 H 0.16 1.41 6.39 -52.49 -0.34 1.07 16 40 H 0.17 1.05 8.06 -52.48 -0.42 0.62 16 41 H 0.18 2.00 7.65 -52.48 -0.40 1.60 16 42 H 0.35 4.92 9.30 45.56 0.42 5.34 16 43 H 0.07 0.73 8.14 -51.93 -0.42 0.30 16 44 H 0.07 0.75 8.14 -51.92 -0.42 0.33 16 LS Contribution 380.95 15.07 5.74 5.74 Total: -1.00 -37.31 380.95 -8.35 -45.66 By element: Atomic # 1 Polarization: 24.80 SS G_CDS: -5.82 Total: 18.97 kcal Atomic # 6 Polarization: 28.86 SS G_CDS: -2.94 Total: 25.91 kcal Atomic # 7 Polarization: -40.64 SS G_CDS: -0.06 Total: -40.70 kcal Atomic # 8 Polarization: -57.94 SS G_CDS: -2.66 Total: -60.61 kcal Atomic # 16 Polarization: 7.62 SS G_CDS: -2.60 Total: 5.02 kcal Total LS contribution 5.74 Total: 5.74 kcal Total: -37.31 -8.35 -45.66 kcal The number of atoms in the molecule is 44 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. REAL300031293272.mol2 45 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 127.433 kcal (2) G-P(sol) polarization free energy of solvation -37.311 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 90.122 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.353 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.664 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.769 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.59 seconds