Wall clock time and date at job start Mon Jan 13 2020 22:38:50 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 1.21921 * 119.99727 * 2 1 4 4 C 1.50696 * 120.00317 * 180.02562 * 2 1 3 5 5 C 1.50702 * 109.22035 * 359.97438 * 4 2 1 6 6 O 1.21284 * 120.00366 * 246.14605 * 5 4 2 7 7 N 1.34784 * 119.99978 * 66.14464 * 5 4 2 8 8 C 1.46932 * 120.62681 * 353.47608 * 7 5 4 9 9 C 1.53192 * 108.77277 * 233.33287 * 8 7 5 10 10 C 1.53047 * 109.31038 * 305.36303 * 9 8 7 11 11 C 1.53042 * 109.53778 * 61.36986 * 10 9 8 12 Xx 1.56993 * 109.49625 * 178.68453 * 11 10 9 13 12 O 1.42003 * 120.00158 * 359.97438 * 12 11 10 14 13 O 1.42007 * 119.99949 * 180.02562 * 12 11 10 15 14 C 1.46922 * 120.63167 * 173.19202 * 7 5 4 16 15 C 1.52574 * 109.19694 * 119.38223 * 4 2 1 17 16 C 1.53100 * 109.95807 * 190.97631 * 16 4 2 18 17 S 1.81743 * 108.83606 * 296.97285 * 17 16 4 19 18 C 1.81741 * 102.22225 * 53.26984 * 18 17 16 20 19 C 1.52583 * 109.22382 * 240.60262 * 4 2 1 21 20 H 1.09004 * 109.58469 * 353.11887 * 8 7 5 22 21 H 1.08999 * 109.58372 * 113.54217 * 8 7 5 23 22 H 1.09003 * 109.49872 * 65.31340 * 9 8 7 24 23 H 1.09000 * 109.49768 * 185.41248 * 9 8 7 25 24 H 1.08997 * 109.45473 * 181.38645 * 10 9 8 26 25 H 1.08997 * 109.46083 * 301.36155 * 10 9 8 27 26 H 1.08997 * 109.49722 * 58.61318 * 11 10 9 28 27 H 0.96704 * 113.99756 * 180.02562 * 13 12 11 29 28 H 0.96699 * 113.99739 * 179.97438 * 14 12 11 30 29 H 1.09003 * 109.58768 * 246.45255 * 15 7 5 31 30 H 1.09002 * 109.58651 * 6.87689 * 15 7 5 32 31 H 1.09007 * 109.38999 * 311.12546 * 16 4 2 33 32 H 1.08997 * 109.39204 * 70.82351 * 16 4 2 34 33 H 1.09004 * 109.57414 * 177.16798 * 17 16 4 35 34 H 1.08996 * 109.68110 * 56.84865 * 17 16 4 36 35 H 1.09009 * 109.57643 * 186.92473 * 19 18 17 37 36 H 1.09003 * 109.68721 * 66.59976 * 19 18 17 38 37 H 1.09001 * 109.38425 * 289.18854 * 20 4 2 39 38 H 1.08994 * 109.39641 * 48.99113 * 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 0.9885 -2.4462 -0.0005 6 8 0.9145 -3.1831 0.9600 7 7 0.1905 -2.6480 -1.0677 8 6 0.1658 -1.6844 -2.1767 9 6 -1.2847 -1.2619 -2.4304 10 6 -2.1419 -2.5086 -2.6616 11 6 -2.1077 -3.3921 -1.4125 12 8 -3.7051 -4.8211 -2.8675 13 8 -3.1440 -5.6275 -0.6127 14 6 -0.6665 -3.8387 -1.1472 15 6 2.8359 -1.3854 -1.2562 16 6 3.3945 -2.8018 -1.4165 17 16 4.4751 -3.1699 -0.0024 18 6 3.3952 -2.8036 1.4127 19 6 2.8365 -1.3870 1.2546 20 1 0.7606 -0.8096 -1.9140 21 1 0.5732 -2.1498 -3.0742 22 1 -1.6615 -0.7167 -1.5651 23 1 -1.3284 -0.6218 -3.3116 24 1 -3.1698 -2.2094 -2.8668 25 1 -1.7495 -3.0666 -3.5117 26 1 -2.4773 -2.8269 -0.5569 27 1 -4.2376 -5.6271 -2.9129 28 1 -3.7226 -6.3671 -0.8435 29 1 -0.3270 -4.4797 -1.9608 30 1 -0.6208 -4.3853 -0.2052 31 1 2.2312 -1.1341 -2.1277 32 1 3.6611 -0.6781 -1.1740 33 1 3.9684 -2.8656 -2.3410 34 1 2.5741 -3.5188 -1.4458 35 1 3.9696 -2.8686 2.3369 36 1 2.5734 -3.5191 1.4424 37 1 3.6616 -0.6796 1.1728 38 1 2.2319 -1.1386 2.1268 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 REAL300009850832.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 22:38:50 Heat of formation + Delta-G solvation = -67.757440 kcal Electronic energy + Delta-G solvation = -25594.415538 eV Core-core repulsion = 21797.974360 eV Total energy + Delta-G solvation = -3796.441179 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 = 2.52 seconds Orbital eigenvalues (eV) -41.13556 -38.20116 -37.41371 -35.09341 -33.33858 -32.76184 -31.49286 -31.29353 -30.77703 -30.76298 -27.84540 -25.72053 -23.50519 -22.59892 -22.09475 -20.67391 -19.65330 -18.54761 -16.75096 -16.57068 -15.89330 -15.46431 -14.99571 -14.76963 -14.31208 -14.26172 -14.03326 -13.92837 -13.72495 -13.49160 -13.44602 -13.15033 -12.93624 -12.62270 -12.58101 -12.28861 -12.20166 -11.91220 -11.66733 -11.38663 -11.27622 -11.10430 -10.85532 -9.97981 -9.80104 -9.50347 -9.40983 -9.19349 -8.84951 -8.37099 -8.17763 -8.04014 -7.71271 -7.30565 -4.79415 -1.22149 2.06292 2.70854 2.81091 2.87710 3.77196 3.87419 4.19576 4.50618 4.61455 4.66945 4.70861 5.00241 5.03615 5.08164 5.23333 5.29331 5.36701 5.40288 5.44900 5.51512 5.61321 5.65089 5.69597 5.72513 5.82448 6.04661 6.10979 6.13493 6.21204 6.29734 6.42148 6.51205 6.63151 7.26352 8.03335 8.20584 8.25348 9.91923 10.30394 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.018642 B = 0.007125 C = 0.006143 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1501.634575 B = 3928.849623 C = 4557.007475 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.680 6.680 2 C 0.514 3.486 3 O -0.666 6.666 4 C -0.154 4.154 5 C 0.563 3.437 6 O -0.530 6.530 7 N -0.588 5.588 8 C 0.089 3.911 9 C -0.112 4.112 10 C -0.163 4.163 11 C 0.389 3.611 12 O -0.743 6.743 13 O -0.724 6.724 14 C 0.065 3.935 15 C -0.108 4.108 16 C -0.082 4.082 17 S -0.287 6.287 18 C -0.102 4.102 19 C -0.077 4.077 20 H 0.131 0.869 21 H 0.073 0.927 22 H 0.108 0.892 23 H 0.112 0.888 24 H 0.111 0.889 25 H 0.106 0.894 26 H 0.151 0.849 27 H 0.318 0.682 28 H 0.321 0.679 29 H 0.102 0.898 30 H 0.129 0.871 31 H 0.082 0.918 32 H 0.093 0.907 33 H 0.104 0.896 34 H 0.076 0.924 35 H 0.096 0.904 36 H 0.126 0.874 37 H 0.084 0.916 38 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.878 -3.308 -6.104 7.516 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 -0.596 6.596 2 C 0.346 3.654 3 O -0.579 6.579 4 C -0.160 4.160 5 C 0.355 3.645 6 O -0.407 6.407 7 N -0.323 5.323 8 C -0.033 4.033 9 C -0.150 4.150 10 C -0.200 4.200 11 C 0.361 3.639 12 O -0.572 6.572 13 O -0.553 6.553 14 C -0.056 4.056 15 C -0.146 4.146 16 C -0.231 4.231 17 S -0.062 6.062 18 C -0.249 4.249 19 C -0.116 4.116 20 H 0.148 0.852 21 H 0.091 0.909 22 H 0.126 0.874 23 H 0.130 0.870 24 H 0.129 0.871 25 H 0.124 0.876 26 H 0.169 0.831 27 H 0.151 0.849 28 H 0.154 0.846 29 H 0.120 0.880 30 H 0.147 0.853 31 H 0.101 0.899 32 H 0.111 0.889 33 H 0.122 0.878 34 H 0.095 0.905 35 H 0.114 0.886 36 H 0.143 0.857 37 H 0.103 0.897 38 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 4.649 -2.449 -5.340 7.492 hybrid contribution -2.309 -1.451 -0.254 2.739 sum 2.340 -3.900 -5.594 7.209 Atomic orbital electron populations 1.90671 1.16865 1.89699 1.62320 1.17575 0.86094 0.84627 0.77100 1.90726 1.73754 1.32263 1.61170 1.22439 0.96453 0.99638 0.97462 1.20814 0.79877 0.83857 0.79905 1.90461 1.69089 1.48121 1.32989 1.48291 1.39193 1.23052 1.21790 1.22511 0.97983 0.94303 0.88502 1.22416 0.92636 0.93494 1.06436 1.22876 1.04885 0.94520 0.97765 1.32625 0.77599 0.54262 0.99379 1.93517 1.71672 1.41269 1.50726 1.93520 1.69925 1.44888 1.46996 1.22202 0.84931 0.90455 1.08021 1.21874 1.00447 0.95462 0.96865 1.23505 1.01095 0.99908 0.98545 1.86447 1.26675 1.89273 1.03766 1.24215 1.01926 1.02280 0.96472 1.21240 0.98930 0.95103 0.96366 0.85154 0.90921 0.87393 0.87022 0.87075 0.87583 0.83140 0.84943 0.84573 0.88028 0.85282 0.89946 0.88861 0.87793 0.90496 0.88587 0.85651 0.89740 0.90809 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 -0.68 -18.15 14.01 -20.23 -0.28 -18.43 16 2 C 0.51 13.11 5.00 36.00 0.18 13.29 16 3 O -0.67 -19.38 17.76 -20.23 -0.36 -19.74 16 4 C -0.15 -3.12 0.42 -157.25 -0.07 -3.19 16 5 C 0.56 10.87 3.86 -10.98 -0.04 10.83 16 6 O -0.53 -11.15 12.57 5.55 0.07 -11.08 16 7 N -0.59 -9.27 2.56 -172.76 -0.44 -9.72 16 8 C 0.09 1.21 3.77 -3.71 -0.01 1.20 16 9 C -0.11 -1.33 5.93 -26.61 -0.16 -1.49 16 10 C -0.16 -1.88 4.65 -26.68 -0.12 -2.00 16 11 C 0.39 5.57 5.91 -26.61 -0.16 5.41 16 12 O -0.74 -14.98 16.79 -57.73 -0.97 -15.95 16 13 O -0.72 -15.59 17.67 -57.73 -1.02 -16.61 16 14 C 0.07 0.95 6.31 -3.71 -0.02 0.93 16 15 C -0.11 -1.80 4.10 -26.90 -0.11 -1.91 16 16 C -0.08 -1.21 6.15 37.21 0.23 -0.98 16 17 S -0.29 -4.66 22.33 -107.50 -2.40 -7.06 16 18 C -0.10 -1.77 6.06 37.21 0.23 -1.54 16 19 C -0.08 -1.52 4.29 -26.89 -0.12 -1.63 16 20 H 0.13 2.22 2.98 -51.93 -0.15 2.06 16 21 H 0.07 0.74 8.11 -51.93 -0.42 0.32 16 22 H 0.11 1.60 6.95 -51.93 -0.36 1.24 16 23 H 0.11 1.03 8.14 -51.93 -0.42 0.60 16 24 H 0.11 1.25 8.13 -51.93 -0.42 0.83 16 25 H 0.11 1.15 8.14 -51.93 -0.42 0.73 16 26 H 0.15 2.04 8.14 -51.93 -0.42 1.62 16 27 H 0.32 5.81 8.90 45.56 0.41 6.21 16 28 H 0.32 6.07 8.90 45.56 0.41 6.48 16 29 H 0.10 1.28 8.14 -51.93 -0.42 0.86 16 30 H 0.13 2.15 7.00 -51.93 -0.36 1.78 16 31 H 0.08 1.24 4.80 -51.92 -0.25 1.00 16 32 H 0.09 1.65 8.06 -51.93 -0.42 1.23 16 33 H 0.10 1.27 8.14 -51.93 -0.42 0.84 16 34 H 0.08 1.14 6.63 -51.93 -0.34 0.79 16 35 H 0.10 1.49 8.14 -51.92 -0.42 1.07 16 36 H 0.13 2.38 4.80 -52.48 -0.25 2.12 16 37 H 0.08 1.67 8.06 -51.93 -0.42 1.25 16 38 H 0.07 1.55 8.09 -51.93 -0.42 1.13 16 LS Contribution 300.40 15.07 4.53 4.53 Total: -1.00 -36.37 300.40 -6.61 -42.98 By element: Atomic # 1 Polarization: 37.72 SS G_CDS: -5.55 Total: 32.17 kcal Atomic # 6 Polarization: 19.08 SS G_CDS: -0.18 Total: 18.91 kcal Atomic # 7 Polarization: -9.27 SS G_CDS: -0.44 Total: -9.72 kcal Atomic # 8 Polarization: -79.25 SS G_CDS: -2.56 Total: -81.81 kcal Atomic # 16 Polarization: -4.66 SS G_CDS: -2.40 Total: -7.06 kcal Total LS contribution 4.53 Total: 4.53 kcal Total: -36.37 -6.61 -42.98 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. REAL300009850832.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 -24.777 kcal (2) G-P(sol) polarization free energy of solvation -36.375 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -61.152 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.605 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.980 kcal (6) G-S(sol) free energy of system = (1) + (5) -67.757 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.52 seconds