Wall clock time and date at job start Mon Jan 13 2020 22:07:19 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 1.21924 * 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 22:07:19 Heat of formation + Delta-G solvation = -61.805497 kcal Electronic energy + Delta-G solvation = -25042.805862 eV Core-core repulsion = 21246.622779 eV Total energy + Delta-G solvation = -3796.183083 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 = 0.08 seconds Orbital eigenvalues (eV) -40.71750 -38.37338 -37.10004 -34.90121 -33.29291 -32.47030 -31.63204 -31.06274 -30.96145 -29.80968 -27.92399 -26.09507 -23.60977 -22.60251 -21.35321 -20.74133 -19.67363 -18.33110 -16.92790 -16.35195 -16.02482 -15.52922 -14.86187 -14.55692 -14.33999 -14.18855 -13.83025 -13.82024 -13.64100 -13.43013 -13.34828 -13.16245 -12.90979 -12.59053 -12.46019 -12.23978 -12.04556 -11.77569 -11.72177 -11.51614 -11.27546 -10.92111 -10.78884 -9.84704 -9.80715 -9.69366 -9.66223 -9.00726 -8.68408 -8.42623 -7.95084 -7.78359 -7.54625 -7.19761 -5.05166 -1.46599 2.12367 2.83734 2.95118 3.15876 3.59943 3.74881 3.91736 4.12704 4.43016 4.80707 4.82274 4.92399 5.05090 5.11244 5.13569 5.24669 5.38279 5.44846 5.53193 5.62219 5.68394 5.77761 5.80409 5.88663 5.98467 6.12197 6.30328 6.32342 6.37837 6.49809 6.56542 6.71167 6.75033 7.71871 7.76589 7.94738 8.53697 10.16707 10.54835 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 -0.677 6.677 2 C 0.514 3.486 3 O -0.673 6.673 4 C -0.152 4.152 5 C 0.578 3.422 6 O -0.550 6.550 7 N -0.601 5.601 8 C 0.080 3.920 9 C -0.119 4.119 10 C -0.169 4.169 11 C 0.392 3.608 12 O -0.743 6.743 13 O -0.698 6.698 14 C 0.139 3.861 15 C -0.107 4.107 16 C -0.079 4.079 17 S -0.292 6.292 18 C -0.098 4.098 19 C -0.077 4.077 20 H 0.079 0.921 21 H 0.106 0.894 22 H 0.100 0.900 23 H 0.080 0.920 24 H 0.137 0.863 25 H 0.141 0.859 26 H 0.142 0.858 27 H 0.324 0.676 28 H 0.327 0.673 29 H 0.097 0.903 30 H 0.074 0.926 31 H 0.084 0.916 32 H 0.089 0.911 33 H 0.101 0.899 34 H 0.075 0.925 35 H 0.093 0.907 36 H 0.125 0.875 37 H 0.081 0.919 38 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.776 -11.554 -4.260 12.442 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 -0.593 6.593 2 C 0.347 3.653 3 O -0.587 6.587 4 C -0.158 4.158 5 C 0.371 3.629 6 O -0.429 6.429 7 N -0.334 5.334 8 C -0.042 4.042 9 C -0.157 4.157 10 C -0.187 4.187 11 C 0.349 3.651 12 O -0.573 6.573 13 O -0.528 6.528 14 C 0.016 3.984 15 C -0.145 4.145 16 C -0.228 4.228 17 S -0.066 6.066 18 C -0.245 4.245 19 C -0.116 4.116 20 H 0.096 0.904 21 H 0.124 0.876 22 H 0.119 0.881 23 H 0.099 0.901 24 H 0.155 0.845 25 H 0.159 0.841 26 H 0.159 0.841 27 H 0.158 0.842 28 H 0.162 0.838 29 H 0.116 0.884 30 H 0.092 0.908 31 H 0.102 0.898 32 H 0.108 0.892 33 H 0.119 0.881 34 H 0.094 0.906 35 H 0.112 0.888 36 H 0.143 0.857 37 H 0.100 0.900 38 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 3.681 -12.450 -2.643 13.249 hybrid contribution -2.331 0.803 -1.207 2.745 sum 1.350 -11.647 -3.851 12.341 Atomic orbital electron populations 1.90690 1.16988 1.89699 1.61895 1.17618 0.86065 0.84661 0.76961 1.90693 1.73826 1.32549 1.61678 1.22289 0.96434 1.00174 0.96864 1.20188 0.79646 0.83648 0.79446 1.90414 1.69727 1.49738 1.33028 1.48102 1.40753 1.25486 1.19102 1.22725 0.99015 0.97904 0.84570 1.22823 0.96072 1.00318 0.96452 1.23665 0.98827 0.98809 0.97433 1.31551 0.72598 0.88663 0.72328 1.93436 1.63841 1.51908 1.48079 1.93465 1.65243 1.52045 1.42004 1.21843 0.88596 0.90756 0.97249 1.21790 1.00223 0.94969 0.97537 1.23492 1.00846 1.00191 0.98243 1.86380 1.27071 1.89139 1.04053 1.24187 1.01695 1.02470 0.96168 1.21221 0.98884 0.94857 0.96648 0.90358 0.87560 0.88101 0.90135 0.84511 0.84112 0.84060 0.84205 0.83832 0.88446 0.90782 0.89827 0.89239 0.88062 0.90608 0.88813 0.85712 0.90012 0.90978 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.68 -20.97 14.76 -20.23 -0.30 -21.27 16 2 C 0.51 14.72 5.73 36.00 0.21 14.93 16 3 O -0.67 -21.52 17.76 -20.23 -0.36 -21.88 16 4 C -0.15 -3.37 0.42 -157.24 -0.07 -3.44 16 5 C 0.58 11.89 3.94 -10.99 -0.04 11.84 16 6 O -0.55 -11.86 13.43 5.56 0.07 -11.78 16 7 N -0.60 -9.99 2.81 -170.52 -0.48 -10.47 16 8 C 0.08 1.26 5.21 -3.06 -0.02 1.24 16 9 C -0.12 -1.39 6.42 -24.90 -0.16 -1.54 16 10 C -0.17 -1.70 2.84 -88.47 -0.25 -1.95 16 11 C 0.39 2.77 8.92 37.16 0.33 3.11 16 12 O -0.74 -13.11 17.78 -57.73 -1.03 -14.14 16 13 O -0.70 -12.37 16.89 -57.73 -0.98 -13.34 16 14 C 0.14 1.53 6.40 -2.52 -0.02 1.51 16 15 C -0.11 -1.98 3.97 -26.89 -0.11 -2.08 16 16 C -0.08 -1.22 6.15 37.21 0.23 -0.99 16 17 S -0.29 -4.87 22.33 -107.50 -2.40 -7.27 16 18 C -0.10 -1.76 6.06 37.21 0.23 -1.53 16 19 C -0.08 -1.62 4.29 -26.90 -0.12 -1.73 16 20 H 0.08 1.12 5.24 -51.93 -0.27 0.85 16 21 H 0.11 2.21 5.76 -51.93 -0.30 1.91 16 22 H 0.10 1.35 8.14 -51.92 -0.42 0.93 16 23 H 0.08 0.71 8.01 -51.93 -0.42 0.29 16 24 H 0.14 1.76 7.89 -51.93 -0.41 1.35 16 25 H 0.14 0.48 8.11 -51.93 -0.42 0.06 16 26 H 0.14 0.40 8.14 -51.93 -0.42 -0.03 16 27 H 0.32 5.15 8.90 45.56 0.41 5.56 16 28 H 0.33 5.22 8.90 45.56 0.41 5.62 16 29 H 0.10 1.09 7.99 -51.93 -0.42 0.68 16 30 H 0.07 0.54 8.04 -51.93 -0.42 0.12 16 31 H 0.08 1.47 4.49 -51.93 -0.23 1.24 16 32 H 0.09 1.75 8.06 -51.93 -0.42 1.33 16 33 H 0.10 1.30 8.14 -51.93 -0.42 0.88 16 34 H 0.08 1.14 6.59 -51.93 -0.34 0.80 16 35 H 0.09 1.50 8.14 -51.93 -0.42 1.08 16 36 H 0.13 2.40 4.83 -52.27 -0.25 2.15 16 37 H 0.08 1.73 8.06 -51.92 -0.42 1.32 16 38 H 0.07 1.62 8.09 -51.93 -0.42 1.20 16 LS Contribution 307.65 15.07 4.64 4.64 Total: -1.00 -42.59 307.65 -6.23 -48.82 By element: Atomic # 1 Polarization: 32.95 SS G_CDS: -5.61 Total: 27.34 kcal Atomic # 6 Polarization: 19.14 SS G_CDS: 0.22 Total: 19.35 kcal Atomic # 7 Polarization: -9.99 SS G_CDS: -0.48 Total: -10.47 kcal Atomic # 8 Polarization: -79.83 SS G_CDS: -2.58 Total: -82.41 kcal Atomic # 16 Polarization: -4.87 SS G_CDS: -2.40 Total: -7.27 kcal Total LS contribution 4.64 Total: 4.64 kcal Total: -42.59 -6.23 -48.82 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 -12.989 kcal (2) G-P(sol) polarization free energy of solvation -42.589 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -55.578 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.227 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.817 kcal (6) G-S(sol) free energy of system = (1) + (5) -61.805 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.08 seconds