Wall clock time and date at job start Mon Jan 13 2020 22:07:15 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 O 2 2 C 1.21924 * 1 3 3 O 1.21926 * 119.99829 * 2 1 4 4 C 1.50694 * 120.00270 * 179.97438 * 2 1 3 5 5 C 1.50696 * 109.22082 * 0.02562 * 4 2 1 6 6 O 1.21280 * 120.00087 * 246.98565 * 5 4 2 7 7 N 1.34780 * 120.00048 * 66.99013 * 5 4 2 8 8 C 1.47019 * 125.64766 * 355.50796 * 7 5 4 9 9 C 1.54325 * 107.26894 * 181.04013 * 8 7 5 10 10 C 1.55157 * 102.94542 * 22.19330 * 9 8 7 11 11 C 1.52999 * 111.00644 * 206.42763 * 10 9 8 12 Xx 1.57004 * 109.46855 * 293.54054 * 11 10 9 13 12 O 1.41998 * 120.00107 * 149.99841 * 12 11 10 14 13 O 1.42006 * 119.99839 * 330.00169 * 12 11 10 15 14 C 1.47433 * 125.64689 * 175.48361 * 7 5 4 16 15 C 1.52589 * 109.19100 * 119.38181 * 4 2 1 17 16 C 1.53093 * 109.95591 * 190.97864 * 16 4 2 18 17 S 1.81747 * 108.83973 * 296.97190 * 17 16 4 19 18 C 1.81751 * 102.21910 * 53.27028 * 18 17 16 20 19 C 1.52576 * 109.23157 * 240.59822 * 4 2 1 21 20 H 1.08991 * 109.88436 * 61.62038 * 8 7 5 22 21 H 1.08999 * 109.88178 * 300.45134 * 8 7 5 23 22 H 1.09008 * 110.71937 * 140.55298 * 9 8 7 24 23 H 1.09000 * 110.71999 * 263.82504 * 9 8 7 25 24 H 1.08996 * 111.00720 * 82.56986 * 10 9 8 26 25 H 1.08993 * 109.47569 * 53.53714 * 11 10 9 27 26 H 1.08997 * 109.47351 * 173.54828 * 11 10 9 28 27 H 0.96707 * 114.00094 * 180.02562 * 13 12 11 29 28 H 0.96707 * 113.99527 * 179.97438 * 14 12 11 30 29 H 1.08994 * 110.36563 * 37.05294 * 15 7 5 31 30 H 1.08996 * 110.36372 * 274.72645 * 15 7 5 32 31 H 1.09004 * 109.38790 * 311.12643 * 16 4 2 33 32 H 1.08997 * 109.38847 * 70.82338 * 16 4 2 34 33 H 1.09000 * 109.57368 * 177.17098 * 17 16 4 35 34 H 1.08995 * 109.68530 * 56.84452 * 17 16 4 36 35 H 1.09004 * 109.57565 * 186.93109 * 19 18 17 37 36 H 1.09000 * 109.68165 * 66.60486 * 19 18 17 38 37 H 1.09008 * 109.38804 * 289.19653 * 20 4 2 39 38 H 1.08999 * 109.39070 * 48.99464 * 20 4 2 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0006 5 6 0.9886 -2.4462 0.0005 6 8 0.9031 -3.1734 0.9673 7 7 0.2033 -2.6588 -1.0742 8 6 0.1365 -1.8046 -2.2689 9 6 -0.9121 -2.4240 -3.2168 10 6 -1.7859 -3.2764 -2.2590 11 6 -2.4393 -4.4421 -3.0041 12 8 -3.7365 -4.6006 -5.2408 13 8 -4.1521 -2.6623 -3.7850 14 6 -0.7305 -3.7866 -1.2464 15 6 2.8359 -1.3864 -1.2551 16 6 3.3945 -2.8029 -1.4143 17 16 4.4752 -3.1699 0.0001 18 6 3.3953 -2.8024 1.4150 19 6 2.8365 -1.3860 1.2557 20 1 1.1093 -1.7769 -2.7597 21 1 -0.1679 -0.7966 -1.9874 22 1 -1.5087 -1.6459 -3.6932 23 1 -0.4313 -3.0549 -3.9644 24 1 -2.5371 -2.6611 -1.7638 25 1 -1.6731 -5.0144 -3.5268 26 1 -2.9518 -5.0876 -2.2908 27 1 -4.3881 -4.1789 -5.8176 28 1 -4.7696 -2.3999 -4.4815 29 1 -1.2046 -4.0348 -0.2969 30 1 -0.2073 -4.6542 -1.6484 31 1 2.2312 -1.1358 -2.1267 32 1 3.6610 -0.6789 -1.1735 33 1 3.9683 -2.8674 -2.3387 34 1 2.5741 -3.5200 -1.4428 35 1 3.9697 -2.8666 2.3392 36 1 2.5736 -3.5179 1.4452 37 1 3.6618 -0.6786 1.1733 38 1 2.2320 -1.1368 2.1278 There are 54 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 54 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=WATER REAL300009850741.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:07:15 Heat of formation + Delta-G solvation = -104.779756 kcal Electronic energy + Delta-G solvation = -25044.669366 eV Core-core repulsion = 21246.622779 eV Total energy + Delta-G solvation = -3798.046587 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.121 amu Computer time = 1.76 seconds Orbital eigenvalues (eV) -42.26188 -39.83971 -38.96615 -36.64378 -35.08688 -34.27775 -32.78208 -32.37746 -32.20091 -30.89894 -29.40105 -27.14764 -24.84771 -24.05103 -22.84363 -21.65332 -21.49561 -19.91512 -18.29331 -17.79934 -17.53363 -16.97229 -16.49791 -15.98878 -15.67532 -15.52541 -15.38243 -15.12735 -14.97293 -14.88992 -14.67813 -14.50002 -14.14221 -13.95281 -13.82000 -13.72646 -13.54050 -13.31718 -13.03590 -12.69326 -12.49540 -12.23738 -11.94135 -11.35567 -11.14635 -10.93463 -10.85731 -10.52515 -10.39046 -10.30830 -9.92129 -9.74247 -9.59318 -8.63877 -6.31432 -2.03748 0.81580 1.39320 1.52791 1.84899 2.65106 2.83431 2.96830 3.19562 3.38090 3.49114 3.60176 3.67079 3.79523 3.89507 3.96764 4.02216 4.05177 4.15462 4.18636 4.25329 4.39418 4.47623 4.51112 4.60239 4.69292 4.75736 4.80205 4.85424 4.92101 5.01353 5.12057 5.16235 5.33838 6.25114 6.63212 6.80396 7.00280 7.88509 8.20225 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.021180 B = 0.005793 C = 0.005216 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1321.691467 B = 4831.856584 C = 5367.291669 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.712 6.712 2 C 0.499 3.501 3 O -0.720 6.720 4 C -0.147 4.147 5 C 0.572 3.428 6 O -0.563 6.563 7 N -0.603 5.603 8 C 0.079 3.921 9 C -0.110 4.110 10 C -0.166 4.166 11 C 0.423 3.577 12 O -0.776 6.776 13 O -0.762 6.762 14 C 0.136 3.864 15 C -0.103 4.103 16 C -0.070 4.070 17 S -0.277 6.277 18 C -0.091 4.091 19 C -0.078 4.078 20 H 0.096 0.904 21 H 0.044 0.956 22 H 0.075 0.925 23 H 0.129 0.871 24 H 0.101 0.899 25 H 0.202 0.798 26 H 0.198 0.802 27 H 0.326 0.674 28 H 0.324 0.676 29 H 0.098 0.902 30 H 0.137 0.863 31 H 0.090 0.910 32 H 0.074 0.926 33 H 0.138 0.862 34 H 0.090 0.910 35 H 0.112 0.888 36 H 0.120 0.880 37 H 0.071 0.929 38 H 0.045 0.955 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.164 -16.089 -5.532 17.305 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 -0.629 6.629 2 C 0.336 3.664 3 O -0.637 6.637 4 C -0.153 4.153 5 C 0.362 3.638 6 O -0.445 6.445 7 N -0.335 5.335 8 C -0.043 4.043 9 C -0.147 4.147 10 C -0.185 4.185 11 C 0.384 3.616 12 O -0.608 6.608 13 O -0.594 6.594 14 C 0.015 3.985 15 C -0.142 4.142 16 C -0.218 4.218 17 S -0.051 6.051 18 C -0.238 4.238 19 C -0.117 4.117 20 H 0.114 0.886 21 H 0.063 0.937 22 H 0.093 0.907 23 H 0.147 0.853 24 H 0.119 0.881 25 H 0.219 0.781 26 H 0.215 0.785 27 H 0.160 0.840 28 H 0.158 0.842 29 H 0.116 0.884 30 H 0.155 0.845 31 H 0.108 0.892 32 H 0.092 0.908 33 H 0.156 0.844 34 H 0.108 0.892 35 H 0.130 0.870 36 H 0.137 0.863 37 H 0.090 0.910 38 H 0.063 0.937 Dipole moment (debyes) X Y Z Total from point charges 5.075 -17.016 -3.910 18.182 hybrid contribution -2.654 2.228 -0.692 3.534 sum 2.421 -14.788 -4.602 15.676 Atomic orbital electron populations 1.90645 1.18910 1.90872 1.62452 1.18350 0.85871 0.86736 0.75464 1.90634 1.74337 1.35733 1.63000 1.21836 0.97101 0.97007 0.99309 1.19701 0.80389 0.83267 0.80418 1.90406 1.70336 1.50211 1.33508 1.48036 1.40508 1.26877 1.18038 1.22634 1.01171 0.95351 0.85152 1.22790 0.94951 1.00543 0.96448 1.23489 0.98153 0.99528 0.97289 1.32421 0.71839 0.85845 0.71506 1.93357 1.63956 1.53222 1.50246 1.93419 1.65764 1.57117 1.43104 1.22217 0.88073 0.90289 0.97958 1.21756 0.99237 0.97393 0.95804 1.23521 1.01487 0.97516 0.99259 1.86368 1.26656 1.88619 1.03472 1.24006 1.02117 0.99416 0.98304 1.21195 0.98105 0.97229 0.95203 0.88591 0.93744 0.90671 0.85316 0.88060 0.78109 0.78456 0.84002 0.84195 0.88412 0.84500 0.89193 0.90775 0.84391 0.89177 0.87019 0.86254 0.91024 0.93666 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.71 -46.38 14.76 19.04 0.28 -46.10 16 2 C 0.50 29.87 5.73 71.23 0.41 30.28 16 3 O -0.72 -48.39 17.76 19.03 0.34 -48.06 16 4 C -0.15 -6.57 0.42 -53.95 -0.02 -6.59 16 5 C 0.57 22.80 3.94 87.66 0.35 23.14 16 6 O -0.56 -23.40 13.43 -3.03 -0.04 -23.44 16 7 N -0.60 -18.63 2.81 -811.80 -2.28 -20.91 16 8 C 0.08 2.40 5.21 86.73 0.45 2.85 16 9 C -0.11 -2.25 6.42 31.78 0.20 -2.05 16 10 C -0.17 -2.73 2.84 -9.40 -0.03 -2.76 16 11 C 0.42 3.24 8.92 71.98 0.64 3.88 16 12 O -0.78 -25.62 17.78 -127.47 -2.27 -27.89 16 13 O -0.76 -27.68 16.89 -127.47 -2.15 -29.83 16 14 C 0.14 2.29 6.40 86.85 0.56 2.85 16 15 C -0.10 -3.70 3.97 30.49 0.12 -3.58 16 16 C -0.07 -1.86 6.15 72.01 0.44 -1.42 16 17 S -0.28 -8.31 22.33 -56.49 -1.26 -9.57 16 18 C -0.09 -3.12 6.06 72.01 0.44 -2.68 16 19 C -0.08 -3.32 4.29 30.48 0.13 -3.19 16 20 H 0.10 2.53 5.24 -2.39 -0.01 2.51 16 21 H 0.04 1.93 5.76 -2.39 -0.01 1.92 16 22 H 0.07 2.01 8.14 -2.38 -0.02 1.99 16 23 H 0.13 1.47 8.01 -2.39 -0.02 1.45 16 24 H 0.10 2.55 7.89 -2.39 -0.02 2.53 16 25 H 0.20 -0.62 8.11 -2.39 -0.02 -0.64 16 26 H 0.20 -0.51 8.14 -2.39 -0.02 -0.53 16 27 H 0.33 10.25 8.90 -74.05 -0.66 9.59 16 28 H 0.32 11.08 8.90 -74.05 -0.66 10.42 16 29 H 0.10 1.76 7.99 -2.39 -0.02 1.74 16 30 H 0.14 0.78 8.04 -2.39 -0.02 0.76 16 31 H 0.09 3.07 4.49 -2.39 -0.01 3.06 16 32 H 0.07 2.87 8.06 -2.39 -0.02 2.85 16 33 H 0.14 2.77 8.14 -2.39 -0.02 2.75 16 34 H 0.09 2.22 6.59 -2.39 -0.02 2.20 16 35 H 0.11 3.37 8.14 -2.39 -0.02 3.35 16 36 H 0.12 4.33 4.83 -7.76 -0.04 4.29 16 37 H 0.07 3.13 8.06 -2.38 -0.02 3.11 16 38 H 0.04 2.11 8.09 -2.39 -0.02 2.09 16 Total: -1.00 -104.26 307.65 -5.34 -109.60 By element: Atomic # 1 Polarization: 57.11 SS G_CDS: -1.64 Total: 55.47 kcal Atomic # 6 Polarization: 37.04 SS G_CDS: 3.69 Total: 40.73 kcal Atomic # 7 Polarization: -18.63 SS G_CDS: -2.28 Total: -20.91 kcal Atomic # 8 Polarization: -171.48 SS G_CDS: -3.84 Total: -175.32 kcal Atomic # 16 Polarization: -8.31 SS G_CDS: -1.26 Total: -9.57 kcal Total: -104.26 -5.34 -109.60 kcal The number of atoms in the molecule is 38 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. REAL300009850741.mol2 39 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 4.818 kcal (2) G-P(sol) polarization free energy of solvation -104.260 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -99.442 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.338 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.597 kcal (6) G-S(sol) free energy of system = (1) + (5) -104.780 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.76 seconds