Wall clock time and date at job start Thu Jan 16 2020 23:35:36 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 1.53001 * 1 3 3 N 1.46901 * 109.46970 * 2 1 4 4 C 1.46908 * 110.99744 * 274.99790 * 3 2 1 5 5 C 1.50698 * 109.46870 * 180.02562 * 4 3 2 6 6 C 1.38347 * 119.93963 * 270.01950 * 5 4 3 7 7 C 1.38387 * 120.24346 * 179.97438 * 6 5 4 8 8 C 1.37954 * 120.12567 * 0.02562 * 7 6 5 9 9 C 1.39407 * 119.87658 * 359.97438 * 8 7 6 10 Xx 1.56999 * 120.12246 * 180.02562 * 9 8 7 11 10 O 1.42001 * 119.99672 * 179.97438 * 10 9 8 12 11 O 1.41993 * 119.99908 * 359.95061 * 10 9 8 13 12 C 1.37995 * 119.93976 * 90.00159 * 5 4 3 14 13 C 1.50701 * 109.46994 * 119.99795 * 2 1 3 15 14 N 1.29464 * 124.69643 * 284.69895 * 14 2 1 16 15 C 1.30802 * 117.48882 * 179.76781 * 15 14 2 17 16 C 1.36958 * 113.90975 * 0.51537 * 16 15 14 18 17 C 1.46160 * 126.19360 * 179.73502 * 17 16 15 19 18 O 1.22483 * 119.99804 * 359.97438 * 18 17 16 20 19 O 1.22473 * 120.00624 * 179.97438 * 18 17 16 21 20 S 1.70920 * 124.69996 * 105.00042 * 14 2 1 22 21 H 1.09000 * 109.47211 * 60.00262 * 1 2 3 23 22 H 1.08999 * 109.46838 * 180.02562 * 1 2 3 24 23 H 1.09003 * 109.46925 * 300.00443 * 1 2 3 25 24 H 1.08998 * 109.47599 * 239.99367 * 2 1 3 26 25 H 1.00900 * 111.00104 * 151.04439 * 3 2 1 27 26 H 1.08994 * 109.47075 * 60.00013 * 4 3 2 28 27 H 1.09008 * 109.46675 * 299.99947 * 4 3 2 29 28 H 1.07996 * 119.87483 * 0.02562 * 6 5 4 30 29 H 1.08005 * 119.93994 * 180.02562 * 7 6 5 31 30 H 1.07994 * 120.06260 * 179.97438 * 8 7 6 32 31 H 0.96700 * 113.99837 * 179.97438 * 11 10 9 33 32 H 0.96700 * 113.99982 * 180.02562 * 12 10 9 34 33 H 1.08005 * 120.06260 * 359.71888 * 13 5 4 35 34 H 1.08006 * 123.04724 * 180.26984 * 16 15 14 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 2.0196 1.3850 0.0000 4 6 2.0824 1.9211 -1.3663 5 6 2.5885 3.3401 -1.3263 6 6 1.6945 4.3887 -1.2029 7 6 2.1523 5.6941 -1.1650 8 6 3.5040 5.9566 -1.2507 9 6 4.4093 4.9038 -1.3752 10 8 6.8686 4.1214 -1.5986 11 8 6.4212 6.5344 -1.4349 12 6 3.9427 3.5910 -1.4124 13 6 2.0323 -0.7104 1.2305 14 7 2.0233 -0.2111 2.4250 15 6 2.4908 -0.9551 3.3939 16 6 2.9421 -2.1814 2.9838 17 6 3.5204 -3.2178 3.8369 18 8 3.6370 -3.0254 5.0409 19 8 3.8883 -4.2788 3.3480 20 16 2.6995 -2.2839 1.2414 21 1 -0.3634 0.5138 -0.8900 22 1 -0.3633 -1.0277 0.0005 23 1 -0.3633 0.5139 0.8900 24 1 1.8934 -0.5139 -0.8899 25 1 2.9173 1.4512 0.4560 26 1 1.0871 1.9023 -1.8101 27 1 2.7589 1.3112 -1.9652 28 1 0.6356 4.1877 -1.1352 29 1 1.4501 6.5090 -1.0682 30 1 3.8601 6.9757 -1.2215 31 1 7.7933 4.3995 -1.6519 32 1 7.3826 6.6141 -1.5017 33 1 4.6401 2.7714 -1.5039 34 1 2.5220 -0.6302 4.4234 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 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 REAL300018113897.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:35:36 Heat of formation + Delta-G solvation = 54.062958 kcal Electronic energy + Delta-G solvation = -21785.061707 eV Core-core repulsion = 18045.330014 eV Total energy + Delta-G solvation = -3739.731693 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.086 amu Computer time = 0.68 seconds Orbital eigenvalues (eV) -40.37864 -39.17140 -37.27472 -36.54380 -33.30471 -32.44022 -32.14910 -31.56969 -31.48037 -30.19983 -28.70397 -26.23761 -25.04525 -23.20637 -22.09256 -21.64711 -20.31654 -18.12984 -17.45961 -17.10570 -16.44910 -15.80589 -15.31691 -15.23054 -14.83840 -14.67363 -14.56778 -14.10530 -13.98766 -13.76483 -13.46624 -13.20350 -13.12775 -13.00890 -12.78294 -12.72610 -12.36412 -12.00689 -11.77065 -11.37314 -10.71224 -10.30641 -10.18006 -10.05710 -9.93281 -9.24797 -9.04039 -8.75259 -8.67348 -8.10243 -7.93363 -7.79262 -7.67445 -5.39847 -2.16296 0.13728 0.20968 1.14770 1.95415 2.52589 2.60392 3.36822 3.59416 3.75193 4.00311 4.05084 4.20478 4.24417 4.37031 4.59284 4.82786 4.88927 4.94708 5.10069 5.22817 5.33201 5.37500 5.53313 5.57297 5.66553 5.67903 5.72081 5.81266 6.19443 6.21092 6.34853 6.61327 6.92204 7.02128 7.37988 7.56123 8.32613 10.14388 10.56306 Molecular weight = 294.09amu Principal moments of inertia in cm(-1) A = 0.017326 B = 0.003604 C = 0.003236 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1615.720480 B = 7767.957713 C = 8651.722737 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.133 4.133 2 C 0.177 3.823 3 N -0.667 5.667 4 C 0.094 3.906 5 C -0.034 4.034 6 C -0.085 4.085 7 C -0.075 4.075 8 C -0.110 4.110 9 C 0.324 3.676 10 O -0.667 6.667 11 O -0.684 6.684 12 C -0.106 4.106 13 C -0.030 4.030 14 N -0.448 5.448 15 C 0.038 3.962 16 C -0.231 4.231 17 C 0.548 3.452 18 O -0.667 6.667 19 O -0.677 6.677 20 S 0.156 5.844 21 H 0.059 0.941 22 H 0.060 0.940 23 H 0.072 0.928 24 H 0.062 0.938 25 H 0.354 0.646 26 H 0.101 0.899 27 H 0.053 0.947 28 H 0.160 0.840 29 H 0.168 0.832 30 H 0.171 0.829 31 H 0.334 0.666 32 H 0.331 0.669 33 H 0.171 0.829 34 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.366 18.329 -17.563 27.420 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 -0.192 4.192 2 C 0.065 3.935 3 N -0.300 5.300 4 C -0.035 4.035 5 C -0.035 4.035 6 C -0.103 4.103 7 C -0.092 4.092 8 C -0.128 4.128 9 C 0.314 3.686 10 O -0.497 6.497 11 O -0.513 6.513 12 C -0.124 4.124 13 C -0.305 4.305 14 N -0.162 5.162 15 C -0.115 4.115 16 C -0.355 4.355 17 C 0.381 3.619 18 O -0.582 6.582 19 O -0.593 6.593 20 S 0.410 5.590 21 H 0.078 0.922 22 H 0.079 0.921 23 H 0.091 0.909 24 H 0.080 0.920 25 H 0.173 0.827 26 H 0.119 0.881 27 H 0.071 0.929 28 H 0.177 0.823 29 H 0.185 0.815 30 H 0.189 0.811 31 H 0.169 0.831 32 H 0.166 0.834 33 H 0.188 0.812 34 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges -12.292 17.769 -17.805 27.997 hybrid contribution 3.124 0.529 0.411 3.195 sum -9.167 18.298 -17.394 26.859 Atomic orbital electron populations 1.21781 0.92590 1.02020 1.02818 1.19902 0.96365 0.86312 0.90910 1.60596 1.34848 1.19594 1.14988 1.21115 1.01958 0.88793 0.91639 1.19835 0.87419 0.97433 0.98776 1.21650 1.01887 0.91302 0.95500 1.21300 0.90197 0.98396 0.99343 1.21727 0.88677 1.01916 1.00438 1.28522 0.43151 0.91435 1.05454 1.93497 1.24279 1.32470 1.99412 1.93490 1.23001 1.35424 1.99399 1.21628 0.94526 0.95812 1.00467 1.26948 1.08078 0.98310 0.97134 1.65847 1.16407 1.35564 0.98425 1.22419 0.99958 0.89856 0.99289 1.29564 1.06432 1.03764 0.95737 1.15688 0.78122 0.83002 0.85082 1.90827 1.65612 1.84492 1.17286 1.90818 1.59622 1.29398 1.79417 1.83769 1.53856 1.13622 1.07730 0.92206 0.92124 0.90939 0.91995 0.82655 0.88085 0.92868 0.82276 0.81494 0.81142 0.83124 0.83400 0.81209 0.80414 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.13 -1.35 9.40 37.16 0.35 -1.00 16 2 C 0.18 2.07 3.11 -68.86 -0.21 1.86 16 3 N -0.67 -6.71 6.26 -109.21 -0.68 -7.40 16 4 C 0.09 0.59 5.61 -4.97 -0.03 0.56 16 5 C -0.03 -0.21 5.39 -104.67 -0.56 -0.77 16 6 C -0.09 -0.34 9.70 -39.49 -0.38 -0.72 16 7 C -0.07 -0.27 10.03 -39.63 -0.40 -0.66 16 8 C -0.11 -0.74 9.75 -39.25 -0.38 -1.13 16 9 C 0.32 3.36 9.80 -38.72 -0.38 2.98 16 10 O -0.67 -11.75 17.25 -57.73 -1.00 -12.75 16 11 O -0.68 -11.52 17.25 -57.73 -1.00 -12.51 16 12 C -0.11 -0.91 9.40 -39.25 -0.37 -1.27 16 13 C -0.03 -0.51 5.89 -13.28 -0.08 -0.59 16 14 N -0.45 -8.81 10.45 -11.22 -0.12 -8.92 16 15 C 0.04 0.88 11.17 -18.45 -0.21 0.68 16 16 C -0.23 -6.01 6.51 -36.87 -0.24 -6.25 16 17 C 0.55 17.93 8.02 33.91 0.27 18.21 16 18 O -0.67 -23.42 17.77 -20.70 -0.37 -23.79 16 19 O -0.68 -23.73 17.86 -20.69 -0.37 -24.10 16 20 S 0.16 3.14 22.99 -107.50 -2.47 0.67 16 21 H 0.06 0.43 7.45 -51.93 -0.39 0.04 16 22 H 0.06 0.63 8.14 -51.93 -0.42 0.21 16 23 H 0.07 0.86 8.14 -51.93 -0.42 0.44 16 24 H 0.06 0.62 7.79 -51.93 -0.40 0.22 16 25 H 0.35 4.21 8.34 -39.29 -0.33 3.88 16 26 H 0.10 0.43 7.38 -51.93 -0.38 0.05 16 27 H 0.05 0.32 8.00 -51.92 -0.42 -0.10 16 28 H 0.16 0.29 8.06 -52.49 -0.42 -0.13 16 29 H 0.17 0.04 8.06 -52.48 -0.42 -0.38 16 30 H 0.17 1.12 7.77 -52.49 -0.41 0.71 16 31 H 0.33 4.93 8.90 45.56 0.41 5.34 16 32 H 0.33 4.71 8.90 45.56 0.41 5.12 16 33 H 0.17 1.60 7.77 -52.48 -0.41 1.20 16 34 H 0.18 4.01 8.06 -52.48 -0.42 3.59 16 LS Contribution 326.37 15.07 4.92 4.92 Total: -1.00 -44.08 326.37 -7.74 -51.82 By element: Atomic # 1 Polarization: 24.21 SS G_CDS: -4.04 Total: 20.17 kcal Atomic # 6 Polarization: 14.52 SS G_CDS: -2.62 Total: 11.89 kcal Atomic # 7 Polarization: -15.52 SS G_CDS: -0.80 Total: -16.32 kcal Atomic # 8 Polarization: -70.42 SS G_CDS: -2.73 Total: -73.15 kcal Atomic # 16 Polarization: 3.14 SS G_CDS: -2.47 Total: 0.67 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -44.08 -7.74 -51.82 kcal The number of atoms in the molecule is 34 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. REAL300018113897.mol2 35 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 105.882 kcal (2) G-P(sol) polarization free energy of solvation -44.078 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 61.804 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.741 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.819 kcal (6) G-S(sol) free energy of system = (1) + (5) 54.063 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.68 seconds