Wall clock time and date at job start Wed Jan 15 2020 15:21:13 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 1.21591 * 1 3 3 N 1.34774 * 119.99870 * 2 1 4 4 C 1.46506 * 120.00049 * 0.02562 * 3 2 1 5 5 C 1.57119 * 121.23881 * 250.38306 * 4 3 2 6 6 C 1.53001 * 59.64994 * 249.27322 * 5 4 3 7 7 H 1.09008 * 119.53921 * 112.44763 * 6 5 4 8 8 C 1.54384 * 118.12731 * 267.54159 * 6 5 4 9 9 N 1.48149 * 104.61780 * 89.20971 * 8 6 5 10 10 C 1.34774 * 127.83925 * 140.41211 * 9 8 6 11 11 O 1.21553 * 119.99801 * 353.91619 * 10 9 8 12 12 C 1.47856 * 120.00214 * 173.90780 * 10 9 8 13 13 C 1.39719 * 120.12525 * 338.27518 * 12 10 9 14 14 C 1.38067 * 120.22699 * 179.70114 * 13 12 10 15 15 C 1.38139 * 120.27385 * 0.58340 * 14 13 12 16 16 C 1.39599 * 119.88956 * 359.69117 * 15 14 13 17 17 C 1.38850 * 120.25864 * 0.02562 * 16 15 14 18 Xx 1.57052 * 106.89949 * 179.97438 * 16 15 14 19 18 O 1.42003 * 126.47978 * 180.02562 * 18 16 15 20 19 O 1.42085 * 107.04693 * 0.02562 * 18 16 15 21 20 C 1.42644 * 108.82019 * 359.97438 * 20 18 16 22 21 C 1.48141 * 104.32380 * 320.41838 * 9 8 6 23 22 C 1.47510 * 120.00189 * 180.02562 * 2 1 3 24 23 N 1.31172 * 122.58053 * 179.71258 * 23 2 1 25 24 S 1.56194 * 108.93869 * 179.85239 * 24 23 2 26 25 N 1.69345 * 97.39717 * 0.35176 * 25 24 23 27 26 C 1.30921 * 106.29828 * 359.79333 * 26 25 24 28 27 O 1.35784 * 123.73557 * 180.02562 * 27 26 25 29 28 H 0.96998 * 120.00111 * 180.02562 * 3 2 1 30 29 H 1.09002 * 117.14591 * 141.82414 * 5 4 3 31 30 H 1.08994 * 118.27803 * 356.22579 * 5 4 3 32 31 H 1.08998 * 110.40796 * 207.99250 * 8 6 5 33 32 H 1.08998 * 110.40618 * 330.42995 * 8 6 5 34 33 H 1.08001 * 119.88414 * 359.97055 * 13 12 10 35 34 H 1.08001 * 119.86337 * 180.25413 * 14 13 12 36 35 H 1.07999 * 120.19527 * 179.97438 * 17 16 15 37 36 H 0.96695 * 113.99995 * 180.02562 * 19 18 16 38 37 H 1.09007 * 109.49854 * 240.01020 * 21 20 18 39 38 H 1.09000 * 109.50219 * 119.98908 * 21 20 18 40 39 H 1.09001 * 110.41126 * 158.37151 * 22 9 8 41 40 H 1.09002 * 110.40548 * 280.68070 * 22 9 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 1.2159 0.0000 0.0000 3 7 1.8898 1.1672 0.0000 4 6 1.1572 2.4360 0.0006 5 6 1.1399 3.3674 -1.2646 6 6 1.8858 3.7959 0.0007 7 1 2.9736 3.8651 -0.0142 8 6 1.1283 4.6538 1.0368 9 7 0.4872 3.6699 1.9399 10 6 0.3560 3.7401 3.2794 11 8 0.8890 4.6420 3.8959 12 6 -0.4364 2.7201 3.9991 13 6 -1.4006 1.9723 3.3185 14 6 -2.1374 1.0151 3.9871 15 6 -1.9355 0.7976 5.3362 16 6 -0.9782 1.5440 6.0256 17 6 -0.2282 2.5049 5.3606 18 8 -0.1951 1.5371 8.5793 19 8 -1.9918 0.0356 7.6039 20 6 -2.5757 -0.1498 6.3158 21 6 0.0232 2.5913 1.0367 22 6 1.9535 -1.2775 -0.0006 23 7 3.2639 -1.3365 -0.0061 24 16 3.7039 -2.8352 -0.0012 25 7 2.1539 -3.5174 -0.0014 26 6 1.3114 -2.5153 -0.0010 27 8 -0.0382 -2.6648 -0.0005 28 1 2.8597 1.1672 -0.0004 29 1 0.2045 3.8781 -1.4935 30 1 1.7394 3.0776 -2.1275 31 1 1.8247 5.2820 1.5921 32 1 0.3728 5.2658 0.5440 33 1 -1.5670 2.1407 2.2647 34 1 -2.8783 0.4376 3.4542 35 1 0.5118 3.0820 5.8951 36 1 -0.3614 1.1055 9.4285 37 1 -3.6460 0.0501 6.3693 38 1 -2.4140 -1.1765 5.9872 39 1 -0.1141 1.6633 1.5919 40 1 -0.9059 2.8803 0.5454 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300033102533.mol2 41 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 15:21:13 Heat of formation + Delta-G solvation = 126.888800 kcal Electronic energy + Delta-G solvation = -33610.769989 eV Core-core repulsion = 28756.220067 eV Total energy + Delta-G solvation = -4854.549922 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.091 amu Computer time = 9.93 seconds Orbital eigenvalues (eV) -41.31507 -40.08233 -39.29248 -38.45160 -37.33402 -35.18549 -34.48336 -33.19025 -32.32271 -32.05658 -31.78216 -31.03117 -30.16920 -28.56053 -27.36370 -25.69650 -25.57597 -23.00682 -22.61508 -21.99136 -21.02023 -20.14807 -19.80670 -19.08336 -17.84076 -17.63454 -16.95694 -16.59036 -16.37717 -16.02030 -15.84377 -15.44742 -15.04356 -14.91865 -14.72935 -14.55991 -14.30309 -14.27992 -13.89133 -13.58141 -13.54182 -13.33914 -13.28724 -12.98054 -12.90961 -12.41070 -12.16219 -11.97588 -11.94703 -11.61522 -11.00868 -10.71883 -10.60422 -10.59547 -10.47830 -10.39358 -10.01135 -9.81829 -9.55552 -9.26335 -9.21250 -9.12283 -8.86597 -8.74878 -8.64922 -7.73063 -6.48633 -5.73880 -2.05277 0.01697 0.42093 1.31600 2.16365 2.30248 2.47429 2.96741 3.00601 3.07753 3.27314 3.36240 3.77404 3.85285 4.03555 4.05146 4.22219 4.29357 4.29931 4.36692 4.48567 4.69559 4.71530 4.95218 5.09751 5.15763 5.28200 5.33709 5.40186 5.42363 5.43920 5.44350 5.50269 5.52412 5.59472 5.63816 5.69504 5.74673 5.83509 5.85867 6.40280 6.46426 6.62189 6.99347 7.37485 7.61060 7.68882 8.24715 8.63614 9.13410 Molecular weight = 374.09amu Principal moments of inertia in cm(-1) A = 0.007216 B = 0.003764 C = 0.002842 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3879.189515 B = 7437.731695 C = 9850.768052 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.496 6.496 2 C 0.611 3.389 3 N -0.689 5.689 4 C 0.087 3.913 5 C -0.131 4.131 6 C -0.174 4.174 7 H 0.127 0.873 8 C 0.134 3.866 9 N -0.615 5.615 10 C 0.592 3.408 11 O -0.524 6.524 12 C -0.101 4.101 13 C -0.075 4.075 14 C -0.095 4.095 15 C -0.051 4.051 16 C 0.246 3.754 17 C -0.071 4.071 18 O -0.585 6.585 19 O -0.452 6.452 20 C 0.086 3.914 21 C 0.120 3.880 22 C -0.049 4.049 23 N -0.502 5.502 24 S 0.426 5.574 25 N -0.590 5.590 26 C 0.382 3.618 27 O -0.636 6.636 28 H 0.409 0.591 29 H 0.106 0.894 30 H 0.111 0.889 31 H 0.095 0.905 32 H 0.085 0.915 33 H 0.166 0.834 34 H 0.173 0.827 35 H 0.174 0.826 36 H 0.347 0.653 37 H 0.073 0.927 38 H 0.079 0.921 39 H 0.109 0.891 40 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.223 14.783 -2.285 14.960 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 -0.368 6.368 2 C 0.394 3.606 3 N -0.343 5.343 4 C -0.003 4.003 5 C -0.170 4.170 6 C -0.194 4.194 7 H 0.145 0.855 8 C 0.012 3.988 9 N -0.349 5.349 10 C 0.381 3.619 11 O -0.401 6.401 12 C -0.104 4.104 13 C -0.093 4.093 14 C -0.113 4.113 15 C -0.052 4.052 16 C 0.231 3.769 17 C -0.089 4.089 18 O -0.416 6.416 19 O -0.391 6.391 20 C 0.005 3.995 21 C -0.003 4.003 22 C -0.239 4.239 23 N -0.349 5.349 24 S 0.464 5.536 25 N -0.467 5.467 26 C 0.165 3.835 27 O -0.544 6.544 28 H 0.245 0.755 29 H 0.124 0.876 30 H 0.130 0.870 31 H 0.113 0.887 32 H 0.103 0.897 33 H 0.184 0.816 34 H 0.190 0.810 35 H 0.191 0.809 36 H 0.183 0.817 37 H 0.091 0.909 38 H 0.096 0.904 39 H 0.127 0.873 40 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges 0.464 14.622 -2.122 14.782 hybrid contribution -0.543 0.324 0.916 1.114 sum -0.079 14.945 -1.206 14.994 Atomic orbital electron populations 1.90777 1.12410 1.86134 1.47442 1.17011 0.86507 0.81198 0.75931 1.45044 1.09851 1.02561 1.76879 1.22191 0.96575 0.82175 0.99354 1.24160 1.02106 0.99386 0.91372 1.24147 1.00288 0.95913 0.99051 0.85491 1.21878 0.96829 0.90592 0.89477 1.49065 1.57956 1.22990 1.04909 1.17302 0.80063 0.84498 0.80021 1.90838 1.47760 1.35674 1.65828 1.19554 1.00513 1.00412 0.89911 1.22203 0.92626 0.92480 1.02004 1.21134 1.01128 0.98552 0.90503 1.23598 0.92799 0.94845 0.93919 1.30548 0.97528 0.98020 0.50854 1.21424 1.00149 0.96269 0.91097 1.93527 1.60614 1.60365 1.27099 1.94955 1.60894 1.62282 1.20969 1.20711 0.96639 0.95624 0.86569 1.22432 0.95455 0.92025 0.90372 1.22858 0.88112 0.98065 1.14908 1.72104 1.17293 1.28061 1.17487 1.81581 1.20716 0.89881 1.61445 1.77552 0.98244 1.26066 1.44800 1.20834 0.93518 0.84402 0.84768 1.93943 1.02437 1.91008 1.66996 0.75453 0.87583 0.87042 0.88705 0.89703 0.81635 0.80955 0.80853 0.81691 0.90927 0.90390 0.87284 0.88469 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 109. 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 -0.50 -11.35 14.06 -13.00 -0.18 -11.54 16 2 C 0.61 12.65 7.49 -12.48 -0.09 12.55 16 3 N -0.69 -10.48 5.68 -45.30 -0.26 -10.73 16 4 C 0.09 1.02 3.29 -128.18 -0.42 0.60 16 5 C -0.13 -1.08 10.30 -24.50 -0.25 -1.34 16 6 C -0.17 -1.45 6.99 -89.22 -0.62 -2.07 16 7 H 0.13 0.95 8.14 -51.92 -0.42 0.53 16 8 C 0.13 1.12 6.87 -2.41 -0.02 1.10 16 9 N -0.62 -6.61 3.31 -170.42 -0.56 -7.17 16 10 C 0.59 7.50 7.73 -12.33 -0.10 7.40 16 11 O -0.52 -7.96 16.80 5.32 0.09 -7.87 16 12 C -0.10 -1.20 5.75 -104.97 -0.60 -1.80 16 13 C -0.08 -0.79 7.99 -39.09 -0.31 -1.10 16 14 C -0.10 -0.98 10.02 -39.68 -0.40 -1.38 16 15 C -0.05 -0.63 6.31 -104.22 -0.66 -1.29 16 16 C 0.25 3.53 10.26 -38.85 -0.40 3.13 16 17 C -0.07 -0.91 9.63 -38.92 -0.37 -1.28 16 18 O -0.59 -11.10 18.54 -56.57 -1.05 -12.15 16 19 O -0.45 -8.38 15.05 -56.57 -0.85 -9.23 16 20 C 0.09 1.18 7.74 35.94 0.28 1.45 16 21 C 0.12 1.34 3.96 -2.41 -0.01 1.33 16 22 C -0.05 -1.15 6.69 -83.92 -0.56 -1.71 16 23 N -0.50 -10.38 10.83 24.03 0.26 -10.12 16 24 S 0.43 8.61 24.20 -107.50 -2.60 6.01 16 25 N -0.59 -15.60 12.18 28.50 0.35 -15.26 16 26 C 0.38 10.85 8.19 -17.49 -0.14 10.71 16 27 O -0.64 -20.92 17.64 -37.35 -0.66 -21.58 16 28 H 0.41 5.74 8.32 -40.82 -0.34 5.40 16 29 H 0.11 0.70 8.14 -51.93 -0.42 0.27 16 30 H 0.11 0.89 8.14 -51.93 -0.42 0.47 16 31 H 0.09 0.82 7.84 -51.93 -0.41 0.42 16 32 H 0.08 0.54 8.14 -51.93 -0.42 0.11 16 33 H 0.17 1.51 4.81 -52.49 -0.25 1.26 16 34 H 0.17 1.36 8.06 -52.49 -0.42 0.94 16 35 H 0.17 2.20 7.80 -52.49 -0.41 1.79 16 36 H 0.35 5.43 9.30 45.56 0.42 5.85 16 37 H 0.07 0.82 8.14 -51.92 -0.42 0.40 16 38 H 0.08 1.00 8.14 -51.93 -0.42 0.58 16 39 H 0.11 1.49 4.36 -51.93 -0.23 1.26 16 40 H 0.10 0.87 7.85 -51.93 -0.41 0.46 16 LS Contribution 364.67 15.07 5.50 5.50 Total: -1.00 -38.88 364.67 -9.24 -48.11 By element: Atomic # 1 Polarization: 24.31 SS G_CDS: -4.58 Total: 19.73 kcal Atomic # 6 Polarization: 30.99 SS G_CDS: -4.68 Total: 26.31 kcal Atomic # 7 Polarization: -43.07 SS G_CDS: -0.21 Total: -43.29 kcal Atomic # 8 Polarization: -59.71 SS G_CDS: -2.65 Total: -62.37 kcal Atomic # 16 Polarization: 8.61 SS G_CDS: -2.60 Total: 6.01 kcal Total LS contribution 5.50 Total: 5.50 kcal Total: -38.88 -9.24 -48.11 kcal The number of atoms in the molecule is 40 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. REAL300033102533.mol2 41 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 175.003 kcal (2) G-P(sol) polarization free energy of solvation -38.879 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 136.124 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.235 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.115 kcal (6) G-S(sol) free energy of system = (1) + (5) 126.889 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.93 seconds