Wall clock time and date at job start Mon Jan 20 2020 12:22:07 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.17401 * 1 3 3 C 1.47203 * 179.97438 * 2 1 4 4 O 1.42898 * 109.47084 * 35.56227 * 3 2 1 5 5 C 1.42905 * 113.99746 * 180.02562 * 4 3 2 6 6 C 1.52998 * 109.47335 * 89.99591 * 5 4 3 7 7 C 1.50704 * 109.46873 * 209.99832 * 5 4 3 8 8 O 1.21274 * 119.99997 * 354.99641 * 7 5 4 9 9 N 1.34781 * 120.00041 * 174.99750 * 7 5 4 10 10 S 1.65591 * 119.99911 * 179.97438 * 9 7 5 11 11 O 1.42104 * 106.40408 * 66.46243 * 10 9 7 12 12 O 1.42097 * 106.40624 * 293.54324 * 10 9 7 13 13 C 1.76205 * 107.21837 * 180.02562 * 10 9 7 14 14 N 1.31670 * 119.71773 * 329.99953 * 13 10 9 15 15 C 1.31952 * 121.87942 * 179.97438 * 14 13 10 16 16 C 1.38311 * 121.09894 * 0.02562 * 15 14 13 17 17 C 1.38382 * 119.31143 * 0.28030 * 16 15 14 18 18 C 1.39618 * 119.72614 * 149.98111 * 13 10 9 19 19 C 1.43206 * 120.56490 * 0.02562 * 18 13 10 20 20 N 9.56156 * 123.10039 * 227.64861 * 3 1 2 21 21 H 4.38446 * 5.44396 * 180.02562 * 4 1 2 22 22 H 1.09000 * 109.47059 * 275.56035 * 3 2 1 23 23 H 1.09004 * 109.46979 * 155.55609 * 3 2 1 24 24 H 1.09001 * 109.47146 * 329.99144 * 5 4 3 25 25 H 1.08996 * 109.47121 * 299.99694 * 6 5 4 26 26 H 1.09004 * 109.46799 * 60.00161 * 6 5 4 27 27 H 1.09002 * 109.46962 * 180.02562 * 6 5 4 28 28 H 1.08000 * 119.45087 * 180.02562 * 15 14 13 29 29 H 1.08002 * 120.34071 * 179.97438 * 16 15 14 30 30 H 1.08004 * 120.85657 * 179.72251 * 17 16 15 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 8 3.1228 -1.0951 -0.7836 5 6 4.5475 -1.1866 -0.8487 6 6 5.0557 -2.0582 0.3014 7 6 4.9517 -1.8033 -2.1630 8 8 4.1036 -2.2150 -2.9259 9 7 6.2557 -1.8972 -2.4906 10 16 6.6998 -2.5754 -3.9345 11 8 6.2275 -1.7013 -4.9506 12 8 6.3394 -3.9480 -3.8610 13 6 8.4593 -2.5272 -4.0142 14 7 9.1142 -1.5624 -3.4027 15 6 10.4311 -1.4854 -3.4340 16 6 11.1855 -2.4224 -4.1165 17 6 10.5454 -3.4534 -4.7815 18 6 9.1475 -3.5126 -4.7247 19 6 8.4354 -4.5620 -5.3900 20 7 7.8663 5.3980 5.9195 21 1 -1.0498 -0.0001 -0.0003 22 1 3.0094 -0.0988 1.0228 23 1 3.0089 0.9364 -0.4253 24 1 4.9797 -0.1892 -0.7672 25 1 4.7634 -1.6121 1.2520 26 1 4.6235 -3.0556 0.2198 27 1 6.1424 -2.1275 0.2520 28 1 10.9282 -0.6772 -2.9181 29 1 12.2628 -2.3473 -4.1344 30 1 11.1097 -4.1961 -5.3259 RHF calculation, no. of doubly occupied orbitals= 52 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL250004913667.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 12:22:07 Heat of formation + Delta-G solvation = 285.072585 kcal Electronic energy + Delta-G solvation = -21386.816340 eV Core-core repulsion = 17632.643284 eV Total energy + Delta-G solvation = -3754.173057 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 292.058 amu Computer time = 11.27 seconds Orbital eigenvalues (eV) -40.22230 -39.97688 -38.36485 -37.46285 -36.23178 -34.34541 -33.30657 -32.79713 -32.12248 -31.19631 -28.65430 -27.96760 -25.69457 -24.96700 -24.38569 -21.24277 -20.17516 -19.61288 -19.13164 -18.13013 -17.87538 -17.28277 -16.78342 -16.54657 -16.45564 -16.14379 -15.51658 -15.05632 -14.84512 -14.57282 -14.39465 -14.16313 -13.81519 -13.67092 -13.33934 -13.22614 -12.97381 -12.72115 -12.58050 -12.24527 -11.92443 -11.64242 -11.48638 -10.96681 -10.72693 -10.64635 -10.29855 -10.10173 -9.83072 -9.80228 -9.58604 -6.78593 -5.06780 -5.06459 0.38002 0.43808 0.53543 1.25450 1.51810 1.84714 2.14483 2.81549 3.10193 3.30296 3.45446 3.69316 3.95591 4.13688 4.24866 4.26638 4.33205 4.38614 4.41982 4.53114 4.68959 4.83181 4.90792 4.94699 5.03415 5.09579 5.36443 5.40315 5.48187 5.58271 6.22307 6.38349 6.62293 6.63718 7.47353 7.66212 Molecular weight = 292.06amu Principal moments of inertia in cm(-1) A = 0.009618 B = 0.004247 C = 0.003086 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2910.653947 B = 6591.880668 C = 9070.494279 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C -0.238 4.238 3 C 0.155 3.845 4 O -0.399 6.399 5 C 0.114 3.886 6 C -0.143 4.143 7 C 0.483 3.517 8 O -0.682 6.682 9 N -1.093 6.093 10 S 2.641 3.359 11 O -1.086 7.086 12 O -1.063 7.063 13 C -0.615 4.615 14 N -0.358 5.358 15 C -0.120 4.120 16 C -0.079 4.079 17 C -0.217 4.217 18 C -0.225 4.225 19 C -0.172 4.172 20 N 1.000 4.000 21 H 0.260 0.740 22 H 0.113 0.887 23 H 0.084 0.916 24 H 0.111 0.889 25 H 0.116 0.884 26 H 0.034 0.966 27 H 0.070 0.930 28 H 0.174 0.826 29 H 0.170 0.830 30 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.811 46.294 58.768 74.909 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 -0.179 4.179 2 C -0.238 4.238 3 C 0.080 3.920 4 O -0.319 6.319 5 C 0.051 3.949 6 C -0.200 4.200 7 C 0.266 3.734 8 O -0.572 6.572 9 N -1.004 6.004 10 S 2.740 3.260 11 O -1.075 7.075 12 O -1.052 7.052 13 C -0.840 4.840 14 N -0.067 5.067 15 C -0.288 4.288 16 C -0.098 4.098 17 C -0.243 4.243 18 C -0.228 4.228 19 C -0.174 4.174 20 N 1.000 4.000 21 H 0.276 0.724 22 H 0.130 0.870 23 H 0.102 0.898 24 H 0.129 0.871 25 H 0.135 0.865 26 H 0.054 0.946 27 H 0.089 0.911 28 H 0.191 0.809 29 H 0.187 0.813 30 H 0.146 0.854 Dipole moment (debyes) X Y Z Total from point charges 2.680 46.464 58.447 74.714 hybrid contribution 1.194 0.063 -0.598 1.337 sum 3.874 46.527 57.850 74.339 Atomic orbital electron populations 1.25859 0.96677 0.97063 0.98311 1.23168 0.94972 1.03139 1.02560 1.19553 0.85114 0.90022 0.97296 1.88079 1.20863 1.50102 1.72840 1.21497 0.80315 1.01054 0.91998 1.21996 1.01957 0.98984 0.97074 1.21628 0.84093 0.78266 0.89416 1.90537 1.56460 1.54820 1.55424 1.75886 1.24714 1.60475 1.39279 1.02620 0.74312 0.72712 0.76373 1.93187 1.81403 1.67739 1.65184 1.93246 1.83121 1.40432 1.88372 1.30475 1.19998 1.07321 1.26238 1.66792 1.11788 1.17779 1.10328 1.22514 0.89251 1.05157 1.11839 1.22007 1.01024 0.92899 0.93837 1.20636 0.90133 1.03994 1.09525 1.21677 0.99109 1.00005 1.02026 1.81825 0.27482 1.02478 1.05586 1.99999 0.73565 0.64599 0.61838 0.72354 0.86953 0.89822 0.87115 0.86509 0.94648 0.91059 0.80935 0.81314 0.85376 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 374. 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 -4.39 19.25 74.32 1.43 -2.96 16 2 C -0.24 -7.97 13.73 31.13 0.43 -7.54 16 3 C 0.15 5.29 6.22 70.18 0.44 5.72 16 4 O -0.40 -20.64 9.48 -129.99 -1.23 -21.87 16 5 C 0.11 6.22 3.21 29.85 0.10 6.31 16 6 C -0.14 -6.38 9.48 71.98 0.68 -5.70 16 7 C 0.48 37.11 7.16 87.66 0.63 37.74 16 8 O -0.68 -59.46 16.27 16.81 0.27 -59.19 16 9 N -1.09 -89.21 11.04 -173.53 -1.92 -91.13 16 10 S 2.64 239.86 4.47 -56.49 -0.25 239.61 16 11 O -1.09 -104.11 17.96 -127.64 -2.29 -106.41 16 12 O -1.06 -101.49 15.92 -127.65 -2.03 -103.52 16 13 C -0.62 -52.61 6.81 85.05 0.58 -52.04 16 14 N -0.36 -27.55 10.22 -192.18 -1.96 -29.52 16 15 C -0.12 -7.65 11.17 84.69 0.95 -6.71 16 16 C -0.08 -4.68 10.10 22.32 0.23 -4.46 16 17 C -0.22 -14.98 9.91 22.74 0.23 -14.76 16 18 C -0.22 -18.57 5.74 -21.26 -0.12 -18.69 16 19 C -0.17 -14.27 22.60 69.07 1.56 -12.71 16 20 N 1.00 -60.95 30.19 37.02 1.12 -59.83 16 21 H 0.26 4.20 7.80 -4.43 -0.03 4.17 16 22 H 0.11 2.68 7.87 -2.39 -0.02 2.66 16 23 H 0.08 2.53 8.09 -2.38 -0.02 2.51 16 24 H 0.11 5.11 7.79 -2.39 -0.02 5.09 16 25 H 0.12 3.45 7.87 -2.39 -0.02 3.43 16 26 H 0.03 1.73 8.14 -2.38 -0.02 1.71 16 27 H 0.07 3.36 8.14 -2.39 -0.02 3.34 16 28 H 0.17 8.79 8.06 -2.91 -0.02 8.77 16 29 H 0.17 7.55 8.06 -2.91 -0.02 7.53 16 30 H 0.13 7.84 8.06 -2.91 -0.02 7.82 16 Total: -1.00 -259.22 320.79 -1.40 -260.63 By element: Atomic # 1 Polarization: 47.23 SS G_CDS: -0.22 Total: 47.02 kcal Atomic # 6 Polarization: -82.90 SS G_CDS: 7.12 Total: -75.79 kcal Atomic # 7 Polarization: -177.71 SS G_CDS: -2.76 Total: -180.48 kcal Atomic # 8 Polarization: -285.70 SS G_CDS: -5.28 Total: -290.99 kcal Atomic # 16 Polarization: 239.86 SS G_CDS: -0.25 Total: 239.61 kcal Total: -259.22 -1.40 -260.63 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. REAL250004913667.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 545.700 kcal (2) G-P(sol) polarization free energy of solvation -259.225 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 286.475 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.403 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -260.627 kcal (6) G-S(sol) free energy of system = (1) + (5) 285.073 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.27 seconds