Wall clock time and date at job start Mon Jan 20 2020 12:09:57 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 1.17405 * 1 3 3 C 1.47193 * 179.97438 * 2 1 4 4 C 1.53005 * 109.47023 * 96.69816 * 3 2 1 5 5 C 1.53000 * 109.47304 * 179.97438 * 4 3 2 6 6 S 1.81399 * 109.47158 * 179.97438 * 5 4 3 7 7 O 1.42090 * 110.54327 * 68.37678 * 6 5 4 8 8 O 1.42102 * 110.54101 * 291.62125 * 6 5 4 9 9 N 1.65600 * 104.44824 * 179.97438 * 6 5 4 10 10 C 1.34774 * 120.00205 * 179.97438 * 9 6 5 11 11 O 1.21281 * 119.99804 * 0.02562 * 10 9 6 12 12 C 1.50700 * 120.00323 * 180.02562 * 10 9 6 13 13 C 1.52996 * 109.47221 * 180.02562 * 12 10 9 14 14 C 1.47207 * 115.56288 * 325.68598 * 13 12 10 15 15 N 9.40477 * 128.86381 * 266.26233 * 3 1 2 16 16 C 1.53000 * 117.49997 * 180.02562 * 13 12 10 17 17 C 1.53002 * 60.02940 * 252.49592 * 16 13 12 18 18 H 4.44648 * 5.63345 * 180.02562 * 4 1 2 19 19 H 1.08995 * 109.47678 * 336.70188 * 3 2 1 20 20 H 1.09001 * 109.47229 * 216.69337 * 3 2 1 21 21 H 1.09002 * 109.47408 * 59.99846 * 4 3 2 22 22 H 1.09001 * 109.46727 * 299.99828 * 4 3 2 23 23 H 1.09002 * 109.46943 * 59.99648 * 5 4 3 24 24 H 1.08994 * 109.47025 * 300.00021 * 5 4 3 25 25 H 1.08996 * 109.47130 * 59.99640 * 12 10 9 26 26 H 1.08998 * 109.46777 * 299.99897 * 12 10 9 27 27 H 1.09002 * 117.49833 * 359.97438 * 16 13 12 28 28 H 1.09002 * 117.49953 * 144.99738 * 16 13 12 29 29 H 1.09000 * 117.49996 * 107.50493 * 17 16 13 30 30 H 1.08999 * 117.49664 * 252.51862 * 17 16 13 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 1.1740 0.0000 0.0000 3 6 2.6460 0.0007 0.0000 4 6 3.1559 0.1691 -1.4327 5 6 4.6859 0.1705 -1.4327 6 16 5.2904 0.3695 -3.1314 7 8 4.9932 1.6713 -3.6171 8 8 4.9953 -0.7860 -3.9042 9 7 6.9400 0.3548 -2.9873 10 6 7.7135 0.4832 -4.0835 11 8 7.2012 0.6099 -5.1755 12 6 9.2147 0.4693 -3.9525 13 6 9.8489 0.6316 -5.3353 14 6 9.1147 0.0073 -6.4481 15 7 8.5471 0.4795 7.3074 16 6 11.3768 0.6417 -5.4151 17 6 10.5919 1.9384 -5.6236 18 1 -1.0500 0.0002 0.0001 19 1 3.0098 -0.9430 0.4064 20 1 3.0090 0.8248 0.6141 21 1 2.7921 1.1128 -1.8393 22 1 2.7929 -0.6550 -2.0468 23 1 5.0500 -0.7730 -1.0260 24 1 5.0485 0.9948 -0.8187 25 1 9.5325 -0.4773 -3.5154 26 1 9.5308 1.2906 -3.3095 27 1 11.9302 0.5332 -4.4823 28 1 11.8381 0.1862 -6.2913 29 1 10.6290 2.6826 -4.8281 30 1 10.5366 2.3357 -6.6371 RHF calculation, no. of doubly occupied orbitals= 46 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 REAL250004880677.mol2 30 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 20 2020 12:09:57 Heat of formation + Delta-G solvation = 301.131924 kcal Electronic energy + Delta-G solvation = -16963.874233 eV Core-core repulsion = 13823.646467 eV Total energy + Delta-G solvation = -3140.227766 eV No. of doubly occupied orbitals = 46 Molecular weight (most abundant/longest-lived isotopes) = 253.078 amu Computer time = 1.93 seconds Orbital eigenvalues (eV) -40.85368 -38.67808 -36.27467 -36.01166 -35.16216 -32.40542 -32.03745 -30.53594 -27.72358 -27.13178 -24.33917 -22.64418 -21.22759 -19.09179 -18.49313 -18.01856 -17.74007 -17.06766 -16.58514 -16.21743 -16.07624 -15.71509 -15.22206 -15.15766 -14.73766 -14.13694 -13.57492 -13.37700 -13.25386 -13.03807 -12.99651 -12.52807 -12.33863 -12.03376 -11.98396 -11.45552 -11.33563 -11.26538 -10.66229 -10.27982 -10.17312 -9.94919 -9.04471 -8.99824 -3.35295 -3.35257 -2.12308 -1.86521 0.88120 1.63997 2.01039 2.36643 2.45708 2.72976 2.75556 2.77229 2.96879 3.53635 3.83814 3.89146 4.13515 4.20488 4.33492 4.41790 4.55040 4.57738 4.62853 4.81453 4.87887 5.05236 5.08948 5.47264 5.59768 5.68190 5.89089 5.92150 5.96899 6.15259 6.98832 7.53913 7.78331 Molecular weight = 253.08amu Principal moments of inertia in cm(-1) A = 0.011001 B = 0.004866 C = 0.003492 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2544.508207 B = 5752.685770 C = 8016.105498 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.213 4.213 2 C -0.184 4.184 3 C -0.008 4.008 4 C -0.106 4.106 5 C -0.602 4.602 6 S 2.572 3.428 7 O -1.001 7.001 8 O -1.001 7.001 9 N -1.087 6.087 10 C 0.505 3.495 11 O -0.591 6.591 12 C -0.071 4.071 13 C -0.433 4.433 14 C 0.760 3.240 15 N -1.000 6.000 16 C -0.082 4.082 17 C -0.077 4.077 18 H 0.217 0.783 19 H 0.094 0.906 20 H 0.094 0.906 21 H 0.079 0.921 22 H 0.079 0.921 23 H 0.132 0.868 24 H 0.132 0.868 25 H 0.119 0.881 26 H 0.122 0.878 27 H 0.143 0.857 28 H 0.135 0.865 29 H 0.143 0.857 30 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.249 -0.783 -52.963 53.139 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 -0.230 4.230 2 C -0.184 4.184 3 C -0.046 4.046 4 C -0.145 4.145 5 C -0.730 4.730 6 S 2.667 3.333 7 O -0.991 6.991 8 O -0.991 6.991 9 N -0.983 5.983 10 C 0.286 3.714 11 O -0.485 6.485 12 C -0.112 4.112 13 C -0.434 4.434 14 C 0.752 3.248 15 N -1.000 6.000 16 C -0.118 4.118 17 C -0.113 4.113 18 H 0.234 0.766 19 H 0.112 0.888 20 H 0.112 0.888 21 H 0.097 0.903 22 H 0.097 0.903 23 H 0.150 0.850 24 H 0.150 0.850 25 H 0.138 0.862 26 H 0.141 0.859 27 H 0.161 0.839 28 H 0.153 0.847 29 H 0.161 0.839 30 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges 3.625 -0.650 -53.465 53.592 hybrid contribution -0.230 0.528 1.727 1.821 sum 3.394 -0.122 -51.738 51.849 Atomic orbital electron populations 1.24892 0.95936 1.01513 1.00657 1.23155 0.94569 1.00168 1.00521 1.18725 0.84651 1.04289 0.96927 1.21245 0.91363 1.03813 0.98093 1.30139 1.04370 1.11980 1.26553 1.05712 0.77707 0.74400 0.75449 1.93464 1.86553 1.41523 1.77512 1.93457 1.86577 1.52596 1.66422 1.75624 1.25110 1.58822 1.38716 1.20169 0.90431 0.75759 0.85060 1.90485 1.68100 1.61134 1.28750 1.21632 0.93359 1.07757 0.88495 1.25330 1.01697 1.11126 1.05246 1.85197 0.36877 0.33039 0.69646 2.00000 1.57710 1.31813 1.10477 1.23727 0.81539 0.98469 1.08113 1.23852 0.91976 0.88207 1.07315 0.76579 0.88809 0.88757 0.90268 0.90251 0.85009 0.84971 0.86239 0.85948 0.83921 0.84704 0.83900 0.84952 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 70. 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 -0.21 -2.49 19.25 29.55 0.57 -1.92 16 2 C -0.18 -2.43 13.34 -37.13 -0.50 -2.92 16 3 C -0.01 -0.10 5.70 -29.52 -0.17 -0.27 16 4 C -0.11 -1.41 5.18 -26.73 -0.14 -1.55 16 5 C -0.60 -8.31 6.18 37.16 0.23 -8.08 16 6 S 2.57 45.85 4.78 -107.50 -0.51 45.33 16 7 O -1.00 -21.03 17.78 -60.38 -1.07 -22.10 16 8 O -1.00 -20.32 17.79 -60.38 -1.07 -21.39 16 9 N -1.09 -17.87 10.99 31.22 0.34 -17.53 16 10 C 0.51 6.50 7.51 -10.99 -0.08 6.42 16 11 O -0.59 -8.28 13.15 -3.71 -0.05 -8.33 16 12 C -0.07 -0.34 5.96 -27.88 -0.17 -0.50 16 13 C -0.43 0.63 2.26 -157.26 -0.36 0.27 16 14 C 0.76 -2.39 21.72 34.37 0.75 -1.65 16 15 N -1.00 -44.74 30.19 60.35 1.82 -42.91 16 16 C -0.08 0.44 9.93 -26.73 -0.27 0.18 16 17 C -0.08 0.30 9.86 -26.69 -0.26 0.03 16 18 H 0.22 1.70 7.80 -54.09 -0.42 1.27 16 19 H 0.09 1.04 8.14 -51.93 -0.42 0.62 16 20 H 0.09 1.08 8.14 -51.93 -0.42 0.66 16 21 H 0.08 1.03 8.14 -51.93 -0.42 0.61 16 22 H 0.08 1.02 8.14 -51.93 -0.42 0.59 16 23 H 0.13 1.62 8.14 -51.92 -0.42 1.19 16 24 H 0.13 1.68 8.14 -51.93 -0.42 1.25 16 25 H 0.12 0.44 8.14 -51.93 -0.42 0.01 16 26 H 0.12 0.53 7.90 -51.93 -0.41 0.12 16 27 H 0.14 -0.72 8.14 -51.93 -0.42 -1.14 16 28 H 0.13 -1.10 8.14 -51.93 -0.42 -1.52 16 29 H 0.14 -0.41 8.05 -51.93 -0.42 -0.83 16 30 H 0.13 -0.79 8.14 -51.93 -0.42 -1.22 16 LS Contribution 306.73 15.07 4.62 4.62 Total: -1.00 -68.87 306.73 -1.79 -70.66 By element: Atomic # 1 Polarization: 7.11 SS G_CDS: -5.48 Total: 1.63 kcal Atomic # 6 Polarization: -9.59 SS G_CDS: -0.39 Total: -9.98 kcal Atomic # 7 Polarization: -62.61 SS G_CDS: 2.16 Total: -60.44 kcal Atomic # 8 Polarization: -49.62 SS G_CDS: -2.20 Total: -51.82 kcal Atomic # 16 Polarization: 45.85 SS G_CDS: -0.51 Total: 45.33 kcal Total LS contribution 4.62 Total: 4.62 kcal Total: -68.87 -1.79 -70.66 kcal The number of atoms in the molecule is 30 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. REAL250004880677.mol2 30 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 371.793 kcal (2) G-P(sol) polarization free energy of solvation -68.870 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 302.923 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.791 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -70.661 kcal (6) G-S(sol) free energy of system = (1) + (5) 301.132 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.93 seconds