Wall clock time and date at job start Mon Jan 13 2020 18:32:27 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 1.21919 * 1 3 3 O 1.21925 * 119.99801 * 2 1 4 4 C 1.50700 * 120.00504 * 180.02562 * 2 1 3 5 5 C 1.52565 * 109.16366 * 139.99282 * 4 2 1 6 6 C 1.53352 * 109.81660 * 193.62281 * 5 4 2 7 7 S 1.82083 * 108.15725 * 299.35270 * 6 5 4 8 8 O 1.42093 * 113.83727 * 283.71279 * 7 6 5 9 9 N 1.49354 * 107.84621 * 164.48087 * 7 6 5 10 10 C 1.32415 * 120.00092 * 180.02562 * 9 7 6 11 11 O 1.21539 * 119.99900 * 0.02562 * 10 9 7 12 12 C 1.50708 * 119.99998 * 180.02562 * 10 9 7 13 13 O 1.42902 * 109.46884 * 185.00126 * 12 10 9 14 14 C 1.50693 * 109.46995 * 65.00122 * 12 10 9 15 15 C 1.38199 * 119.99550 * 95.25646 * 14 12 10 16 16 C 1.38240 * 120.03274 * 180.25698 * 15 14 12 17 17 C 1.38341 * 120.00626 * 359.76433 * 16 15 14 18 18 Cl 1.73606 * 120.00530 * 180.02562 * 17 16 15 19 19 C 1.38346 * 119.99101 * 359.97438 * 17 16 15 20 20 C 1.38316 * 119.97419 * 359.97438 * 19 17 16 21 21 Cl 1.73599 * 120.00703 * 180.02562 * 20 19 17 22 22 C 1.82084 * 105.62045 * 49.37586 * 7 6 5 23 23 C 1.52565 * 109.16044 * 261.56941 * 4 2 1 24 24 H 1.09011 * 109.10435 * 20.78217 * 4 2 1 25 25 H 1.09004 * 109.41158 * 73.51425 * 5 4 2 26 26 H 1.08999 * 109.35844 * 313.69506 * 5 4 2 27 27 H 1.09000 * 109.72529 * 179.69574 * 6 5 4 28 28 H 1.08994 * 109.76113 * 59.03960 * 6 5 4 29 29 H 1.09002 * 109.47183 * 305.00372 * 12 10 9 30 30 H 0.96693 * 114.00280 * 300.00146 * 13 12 10 31 31 H 1.08001 * 119.98465 * 359.97435 * 15 14 12 32 32 H 1.07993 * 120.00271 * 179.74481 * 16 15 14 33 33 H 1.08002 * 120.01528 * 180.02562 * 19 17 16 34 34 H 1.09005 * 109.72466 * 70.29376 * 22 7 6 35 35 H 1.09000 * 109.72264 * 190.95817 * 22 7 6 36 36 H 1.09005 * 109.41055 * 286.48457 * 23 4 2 37 37 H 1.09005 * 109.41431 * 46.26903 * 23 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 3.1792 -1.1863 -0.9270 6 6 3.7581 -2.5783 -1.2077 7 16 4.2812 -3.3055 0.3775 8 8 5.5001 -2.7743 0.8786 9 7 4.4822 -4.7702 0.1651 10 6 4.8673 -5.5386 1.1724 11 8 5.0567 -5.0521 2.2699 12 6 5.0707 -7.0164 0.9578 13 8 5.3687 -7.6425 2.2073 14 6 6.2156 -7.2323 0.0021 15 6 7.4871 -7.4683 0.4892 16 6 8.5389 -7.6611 -0.3869 17 6 8.3182 -7.6229 -1.7520 18 17 9.6390 -7.8658 -2.8522 19 6 7.0445 -7.3920 -2.2404 20 6 5.9924 -7.2002 -1.3633 21 17 4.3937 -6.9111 -1.9751 22 6 2.8667 -3.0942 1.5045 23 6 2.4062 -1.6336 1.4248 24 1 1.3172 -2.0954 -0.3664 25 1 3.9402 -0.5662 -0.4532 26 1 2.8700 -0.7265 -1.8656 27 1 4.6164 -2.4923 -1.8739 28 1 2.9968 -3.2081 -1.6679 29 1 4.1624 -7.4514 0.5409 30 1 6.1663 -7.3040 2.6365 31 1 7.6601 -7.4975 1.5549 32 1 9.5331 -7.8414 -0.0057 33 1 6.8717 -7.3625 -3.3061 34 1 2.0532 -3.7535 1.2015 35 1 3.1708 -3.3289 2.5245 36 1 3.2279 -0.9783 1.7138 37 1 1.5666 -1.4809 2.1031 RHF calculation, no. of doubly occupied orbitals= 63 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300005730207.mol2 37 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 18:32:27 Heat of formation + Delta-G solvation = -208.103773 kcal Electronic energy + Delta-G solvation = -30596.539924 eV Core-core repulsion = 25858.928223 eV Total energy + Delta-G solvation = -4737.611700 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 378.020 amu Computer time = 0.92 seconds Orbital eigenvalues (eV) -40.64143 -39.31172 -38.24587 -37.17471 -36.74540 -36.34060 -36.16276 -35.40667 -33.44643 -32.48346 -31.87001 -31.68361 -31.28499 -27.75086 -27.26468 -23.57479 -23.29061 -22.89759 -21.68268 -20.61881 -18.49730 -18.34064 -18.08509 -17.44506 -17.05900 -16.58914 -16.24085 -15.86474 -15.55692 -15.02343 -14.96816 -14.70397 -14.37311 -14.34220 -14.06359 -13.90580 -13.55843 -13.43553 -13.30791 -13.03176 -12.61149 -12.53889 -12.46003 -12.32353 -12.13221 -12.03466 -11.83635 -11.67892 -11.39562 -11.33851 -11.31294 -11.09477 -10.83822 -10.42385 -10.29453 -9.95075 -9.81244 -9.46070 -9.27946 -8.86636 -7.87846 -7.75659 -7.31396 -0.53508 0.55883 0.72597 1.53939 2.01746 2.13857 2.65837 2.91059 3.11689 3.93665 4.05437 4.22256 4.29235 4.44478 4.51915 4.55815 4.66835 4.73799 4.77515 4.83344 4.98106 5.01761 5.21330 5.26213 5.27904 5.39791 5.53457 5.60868 5.70083 5.78923 5.80579 5.86881 6.06708 6.12278 6.12897 6.45515 6.55935 6.57957 6.62040 7.19482 7.90328 10.30114 10.67116 Molecular weight = 378.02amu Principal moments of inertia in cm(-1) A = 0.014946 B = 0.003015 C = 0.002828 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1872.911781 B = 9285.713481 C = 9898.855987 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.504 3.496 3 O -0.688 6.688 4 C -0.187 4.187 5 C -0.099 4.099 6 C -0.473 4.473 7 S 2.280 3.720 8 O -0.928 6.928 9 N -1.123 6.123 10 C 0.530 3.470 11 O -0.567 6.567 12 C 0.158 3.842 13 O -0.533 6.533 14 C -0.094 4.094 15 C -0.086 4.086 16 C -0.106 4.106 17 C -0.023 4.023 18 Cl -0.061 7.061 19 C -0.106 4.106 20 C 0.004 3.996 21 Cl -0.031 7.031 22 C -0.555 4.555 23 C -0.096 4.096 24 H 0.080 0.920 25 H 0.086 0.914 26 H 0.103 0.897 27 H 0.146 0.854 28 H 0.150 0.850 29 H 0.145 0.855 30 H 0.381 0.619 31 H 0.142 0.858 32 H 0.142 0.858 33 H 0.146 0.854 34 H 0.137 0.863 35 H 0.141 0.859 36 H 0.078 0.922 37 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.841 -20.982 -4.789 25.588 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 -0.606 6.606 2 C 0.338 3.662 3 O -0.603 6.603 4 C -0.208 4.208 5 C -0.138 4.138 6 C -0.612 4.612 7 S 2.480 3.520 8 O -0.913 6.913 9 N -1.030 6.030 10 C 0.314 3.686 11 O -0.447 6.447 12 C 0.092 3.908 13 O -0.339 6.339 14 C -0.096 4.096 15 C -0.105 4.105 16 C -0.124 4.124 17 C -0.050 4.050 18 Cl -0.032 7.032 19 C -0.126 4.126 20 C -0.023 4.023 21 Cl -0.002 7.002 22 C -0.691 4.691 23 C -0.135 4.135 24 H 0.099 0.901 25 H 0.105 0.895 26 H 0.121 0.879 27 H 0.164 0.836 28 H 0.168 0.832 29 H 0.162 0.838 30 H 0.231 0.769 31 H 0.159 0.841 32 H 0.159 0.841 33 H 0.164 0.836 34 H 0.155 0.845 35 H 0.159 0.841 36 H 0.097 0.903 37 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges 13.927 -20.691 -4.667 25.374 hybrid contribution 0.269 0.050 0.216 0.349 sum 14.196 -20.641 -4.451 25.444 Atomic orbital electron populations 1.90671 1.17698 1.90056 1.62127 1.17822 0.86095 0.85480 0.76784 1.90666 1.73897 1.33792 1.61946 1.22689 0.98015 1.06918 0.93197 1.21458 0.98442 0.90448 1.03462 1.29210 1.12222 1.08219 1.11567 1.13514 0.80110 0.77498 0.80878 1.93518 1.37535 1.82549 1.77735 1.70583 1.63821 1.22059 1.46570 1.20158 0.74231 0.91111 0.83059 1.90895 1.51529 1.74796 1.27504 1.20445 0.97046 0.89895 0.83380 1.86635 1.50350 1.62824 1.34073 1.20152 0.95860 1.00548 0.93050 1.20848 0.90779 0.98288 1.00556 1.21064 1.00276 1.00250 0.90858 1.20777 0.89087 1.04106 0.91065 1.98388 1.46646 1.95126 1.63011 1.20906 0.89848 1.01096 1.00732 1.20481 0.88086 1.01480 0.92260 1.98401 1.20827 1.93931 1.87003 1.30121 1.16658 1.06906 1.15378 1.21277 1.03471 0.89687 0.99068 0.90122 0.89535 0.87876 0.83568 0.83187 0.83822 0.76939 0.84073 0.84066 0.83596 0.84463 0.84123 0.90315 0.88785 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 -0.69 -23.01 18.00 -20.22 -0.36 -23.37 16 2 C 0.50 14.91 6.85 36.01 0.25 15.15 16 3 O -0.69 -22.39 17.44 -20.23 -0.35 -22.74 16 4 C -0.19 -3.92 2.27 -92.22 -0.21 -4.13 16 5 C -0.10 -1.70 4.68 -26.77 -0.13 -1.83 16 6 C -0.47 -5.88 6.53 37.34 0.24 -5.64 16 7 S 2.28 34.71 3.79 -107.50 -0.41 34.30 16 8 O -0.93 -18.28 17.27 -52.04 -0.90 -19.17 16 9 N -1.12 -16.32 8.75 30.51 0.27 -16.06 16 10 C 0.53 8.29 6.73 -12.02 -0.08 8.21 16 11 O -0.57 -10.47 14.74 -23.04 -0.34 -10.81 16 12 C 0.16 1.99 3.23 -29.03 -0.09 1.90 16 13 O -0.53 -6.44 12.64 -55.07 -0.70 -7.14 16 14 C -0.09 -1.08 5.01 -104.59 -0.52 -1.60 16 15 C -0.09 -0.84 9.30 -39.59 -0.37 -1.21 16 16 C -0.11 -0.94 9.83 -39.54 -0.39 -1.33 16 17 C -0.02 -0.22 6.32 -39.50 -0.25 -0.47 16 18 Cl -0.06 -0.52 28.96 -51.86 -1.50 -2.02 16 19 C -0.11 -1.04 9.62 -39.51 -0.38 -1.42 16 20 C 0.00 0.05 6.29 -39.50 -0.25 -0.20 16 21 Cl -0.03 -0.33 26.03 -51.86 -1.35 -1.68 16 22 C -0.55 -8.35 6.07 37.34 0.23 -8.12 16 23 C -0.10 -1.79 5.09 -26.77 -0.14 -1.93 16 24 H 0.08 1.52 8.01 -51.92 -0.42 1.10 16 25 H 0.09 1.54 8.00 -51.93 -0.42 1.13 16 26 H 0.10 1.77 8.05 -51.93 -0.42 1.35 16 27 H 0.15 1.44 8.14 -51.93 -0.42 1.02 16 28 H 0.15 1.44 8.14 -51.93 -0.42 1.01 16 29 H 0.14 1.67 7.12 -51.93 -0.37 1.30 16 30 H 0.38 3.71 7.07 45.56 0.32 4.03 16 31 H 0.14 1.06 6.40 -52.49 -0.34 0.73 16 32 H 0.14 0.94 8.06 -52.49 -0.42 0.51 16 33 H 0.15 1.18 8.06 -52.49 -0.42 0.76 16 34 H 0.14 1.71 8.14 -51.93 -0.42 1.29 16 35 H 0.14 2.12 7.65 -51.93 -0.40 1.72 16 36 H 0.08 1.48 8.00 -51.93 -0.42 1.07 16 37 H 0.09 1.81 8.05 -51.93 -0.42 1.39 16 LS Contribution 344.33 15.07 5.19 5.19 Total: -1.00 -40.20 344.33 -7.52 -47.72 By element: Atomic # 1 Polarization: 23.38 SS G_CDS: -4.98 Total: 18.40 kcal Atomic # 6 Polarization: -0.53 SS G_CDS: -2.09 Total: -2.62 kcal Atomic # 7 Polarization: -16.32 SS G_CDS: 0.27 Total: -16.06 kcal Atomic # 8 Polarization: -80.58 SS G_CDS: -2.65 Total: -83.23 kcal Atomic # 16 Polarization: 34.71 SS G_CDS: -0.41 Total: 34.30 kcal Atomic # 17 Polarization: -0.85 SS G_CDS: -2.85 Total: -3.70 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -40.20 -7.52 -47.72 kcal The number of atoms in the molecule is 37 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. REAL300005730207.mol2 37 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 -160.389 kcal (2) G-P(sol) polarization free energy of solvation -40.195 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -200.584 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.520 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.715 kcal (6) G-S(sol) free energy of system = (1) + (5) -208.104 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.92 seconds