Wall clock time and date at job start Mon Jan 13 2020 20:19:20 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 1.21564 * 1 3 3 C 1.47783 * 119.99614 * 2 1 4 4 C 1.39294 * 120.09888 * 225.08800 * 3 2 1 5 5 C 1.39150 * 119.74640 * 180.02562 * 4 3 2 6 Xx 1.57003 * 120.03248 * 179.97438 * 5 4 3 7 6 O 1.42003 * 119.99768 * 359.97438 * 6 5 4 8 7 O 1.41997 * 120.00224 * 180.02562 * 6 5 4 9 8 C 1.39552 * 119.93626 * 0.25261 * 5 4 3 10 9 C 1.37998 * 120.19318 * 359.46935 * 9 5 4 11 10 C 1.38283 * 120.25547 * 0.55575 * 10 9 5 12 11 Cl 1.73606 * 119.96981 * 179.71731 * 11 10 9 13 12 N 1.34778 * 120.00272 * 180.02562 * 2 1 3 14 13 C 1.47023 * 125.64432 * 185.24834 * 13 2 1 15 14 C 1.54328 * 107.26529 * 178.89868 * 14 13 2 16 15 C 1.55156 * 102.94322 * 337.80736 * 15 14 13 17 16 C 1.52997 * 111.00517 * 153.57909 * 16 15 14 18 17 C 1.50696 * 109.47471 * 174.99840 * 17 16 15 19 18 N 1.32102 * 126.53703 * 269.68338 * 18 17 16 20 19 N 1.28937 * 107.64503 * 179.86984 * 19 18 17 21 20 N 1.28781 * 108.89244 * 0.39675 * 20 19 18 22 21 N 1.28945 * 108.89187 * 359.75469 * 21 20 19 23 22 C 1.47417 * 125.64591 * 4.92993 * 13 2 1 24 23 H 1.08003 * 120.12930 * 0.02562 * 4 3 2 25 24 H 0.96696 * 113.99857 * 180.02562 * 7 6 5 26 25 H 0.96705 * 113.99806 * 359.97438 * 8 6 5 27 26 H 1.08003 * 119.90422 * 179.74648 * 9 5 4 28 27 H 1.07998 * 119.87512 * 180.25731 * 10 9 5 29 28 H 1.08995 * 109.88268 * 298.31291 * 14 13 2 30 29 H 1.08994 * 109.88349 * 59.32756 * 14 13 2 31 30 H 1.09001 * 110.72186 * 96.17212 * 15 14 13 32 31 H 1.09002 * 110.72090 * 219.26214 * 15 14 13 33 32 H 1.09005 * 111.00151 * 277.42742 * 16 15 14 34 33 H 1.09009 * 109.46825 * 294.99861 * 17 16 15 35 34 H 1.09008 * 109.47479 * 54.99523 * 17 16 15 36 35 H 1.08999 * 110.37485 * 323.01139 * 23 13 2 37 36 H 1.09005 * 110.36215 * 85.33681 * 23 13 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 1.2156 0.0000 0.0000 3 6 1.9545 1.2799 0.0000 4 6 3.0406 1.4595 -0.8535 5 6 3.7313 2.6674 -0.8470 6 8 5.3612 1.8332 -2.6796 7 8 5.6616 4.1096 -1.7982 8 6 3.3373 3.6904 0.0166 9 6 2.2574 3.5118 0.8570 10 6 1.5655 2.3145 0.8575 11 17 0.2126 2.0951 1.9231 12 7 1.8896 -1.1672 -0.0005 13 6 3.3484 -1.3143 0.1087 14 6 3.6589 -2.8259 0.0917 15 6 2.3174 -3.4613 0.5435 16 6 2.1725 -4.8831 -0.0029 17 6 0.9209 -5.5104 0.5546 18 7 0.8233 -6.2161 1.6671 19 7 -0.4090 -6.5728 1.7967 20 7 -1.0817 -6.1195 0.7965 21 7 -0.2866 -5.4645 0.0211 22 6 1.2856 -2.5079 -0.1041 23 1 3.3454 0.6643 -1.5177 24 1 6.1244 2.0549 -3.2304 25 1 5.3135 4.7579 -1.1708 26 1 3.8764 4.6262 0.0241 27 1 1.9544 4.3084 1.5202 28 1 3.8344 -0.8265 -0.7362 29 1 3.6966 -0.8724 1.0422 30 1 3.9219 -3.1543 -0.9138 31 1 4.4573 -3.0635 0.7947 32 1 2.2262 -3.4507 1.6296 33 1 2.1088 -4.8496 -1.0906 34 1 3.0385 -5.4757 0.2922 35 1 0.3423 -2.5423 0.4410 36 1 1.1304 -2.7743 -1.1496 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) 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 REAL300019917438.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 20:19:20 Heat of formation + Delta-G solvation = 161.540570 kcal Electronic energy + Delta-G solvation = -26366.396073 eV Core-core repulsion = 22149.239761 eV Total energy + Delta-G solvation = -4217.156312 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.092 amu Computer time = 1.19 seconds Orbital eigenvalues (eV) -41.10093 -40.94133 -39.34561 -37.65484 -37.11007 -33.75098 -32.65558 -32.49049 -32.15261 -31.13337 -30.50724 -30.40696 -28.68696 -26.40775 -24.69873 -23.30078 -22.84559 -20.68614 -20.48384 -19.90015 -19.25762 -18.02021 -17.46243 -16.89223 -15.98986 -15.93202 -15.17216 -14.95122 -14.85471 -14.50407 -14.31494 -14.12828 -14.00716 -13.84128 -13.67900 -13.10488 -12.87112 -12.56583 -12.37696 -12.24944 -12.04380 -11.69182 -11.57250 -11.10340 -10.95066 -10.69272 -10.67571 -10.53788 -10.35975 -10.18762 -9.88015 -9.78082 -9.35684 -8.85408 -8.76917 -8.30381 -8.28826 -7.60276 -5.90182 -2.42243 -0.30098 -0.06161 1.33676 2.03449 2.48214 2.71105 3.51979 3.60030 3.80683 3.91427 4.20019 4.31074 4.49955 4.59711 4.62331 4.64724 4.81785 4.87835 4.96640 5.05732 5.21836 5.23533 5.37936 5.51125 5.77289 5.84460 5.88418 5.90624 6.06051 6.21648 6.25480 6.36653 6.59769 6.78426 7.09898 7.25244 7.54870 7.78388 8.05503 8.15020 8.65475 11.41435 Molecular weight = 323.09amu Principal moments of inertia in cm(-1) A = 0.015479 B = 0.003666 C = 0.003108 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1808.491894 B = 7636.084833 C = 9005.700495 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.497 6.497 2 C 0.570 3.430 3 C -0.073 4.073 4 C -0.070 4.070 5 C 0.238 3.762 6 O -0.547 6.547 7 O -0.634 6.634 8 C -0.094 4.094 9 C -0.079 4.079 10 C 0.003 3.997 11 Cl -0.003 7.003 12 N -0.606 5.606 13 C 0.090 3.910 14 C -0.127 4.127 15 C -0.087 4.087 16 C 0.011 3.989 17 C 0.050 3.950 18 N -0.390 5.390 19 N -0.200 5.200 20 N -0.198 5.198 21 N -0.386 5.386 22 C 0.119 3.881 23 H 0.179 0.821 24 H 0.356 0.644 25 H 0.318 0.682 26 H 0.174 0.826 27 H 0.176 0.824 28 H 0.072 0.928 29 H 0.071 0.929 30 H 0.082 0.918 31 H 0.086 0.914 32 H 0.086 0.914 33 H 0.071 0.929 34 H 0.075 0.925 35 H 0.086 0.914 36 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.172 23.353 -0.427 25.891 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 -0.371 6.371 2 C 0.355 3.645 3 C -0.077 4.077 4 C -0.088 4.088 5 C 0.221 3.779 6 O -0.380 6.380 7 O -0.453 6.453 8 C -0.112 4.112 9 C -0.097 4.097 10 C -0.026 4.026 11 Cl 0.026 6.974 12 N -0.339 5.339 13 C -0.033 4.033 14 C -0.165 4.165 15 C -0.108 4.108 16 C -0.031 4.031 17 C -0.232 4.232 18 N -0.255 5.255 19 N -0.191 5.191 20 N -0.190 5.190 21 N -0.251 5.251 22 C -0.002 4.002 23 H 0.196 0.804 24 H 0.193 0.807 25 H 0.151 0.849 26 H 0.191 0.809 27 H 0.193 0.807 28 H 0.090 0.910 29 H 0.089 0.911 30 H 0.101 0.899 31 H 0.105 0.895 32 H 0.104 0.896 33 H 0.089 0.911 34 H 0.093 0.907 35 H 0.104 0.896 36 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 9.173 22.272 -0.046 24.087 hybrid contribution 1.653 1.017 -0.749 2.080 sum 10.826 23.289 -0.794 25.695 Atomic orbital electron populations 1.90930 1.11933 1.85850 1.48424 1.17230 0.86722 0.81755 0.78771 1.19873 0.94552 0.96377 0.96894 1.21525 0.90933 0.97445 0.98936 1.29337 0.72631 0.93162 0.82726 1.93429 1.53479 1.30227 1.60857 1.93992 1.55353 1.34592 1.61378 1.21862 0.96116 1.00458 0.92784 1.21150 0.92838 0.96957 0.98792 1.21374 0.92774 0.94032 0.94378 1.98492 1.40613 1.96970 1.61298 1.48492 1.08230 1.06203 1.71017 1.22337 0.80345 0.98902 1.01683 1.22733 0.98369 0.92224 1.03145 1.22296 0.92793 0.94566 1.01140 1.19285 0.92952 0.91952 0.98862 1.25166 0.95529 1.06523 0.95969 1.74597 1.14545 1.17087 1.19273 1.77936 0.97643 1.22984 1.20567 1.77945 1.26561 1.13119 1.01373 1.74618 1.00601 1.21638 1.28215 1.22394 0.97787 0.78064 1.01928 0.80373 0.80730 0.84857 0.80898 0.80667 0.91007 0.91060 0.89926 0.89504 0.89592 0.91085 0.90671 0.89584 0.90256 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -0.50 -8.77 15.83 5.31 0.08 -8.68 16 2 C 0.57 7.91 6.98 -12.36 -0.09 7.82 16 3 C -0.07 -0.72 5.38 -104.98 -0.56 -1.28 16 4 C -0.07 -0.60 8.13 -38.85 -0.32 -0.92 16 5 C 0.24 1.88 9.79 -38.75 -0.38 1.50 16 6 O -0.55 -7.41 17.23 -57.73 -0.99 -8.40 16 7 O -0.63 -8.50 17.83 -57.73 -1.03 -9.53 16 8 C -0.09 -0.40 9.62 -39.18 -0.38 -0.78 16 9 C -0.08 -0.34 9.80 -39.65 -0.39 -0.73 16 10 C 0.00 0.02 6.34 -38.95 -0.25 -0.23 16 11 Cl 0.00 -0.04 27.00 -51.86 -1.40 -1.44 16 12 N -0.61 -8.19 3.33 -171.80 -0.57 -8.76 16 13 C 0.09 0.91 5.92 -3.06 -0.02 0.89 16 14 C -0.13 -1.36 6.42 -24.89 -0.16 -1.52 16 15 C -0.09 -1.38 2.98 -88.59 -0.26 -1.64 16 16 C 0.01 0.20 5.36 -27.89 -0.15 0.05 16 17 C 0.05 1.33 7.36 -156.73 -1.15 0.18 16 18 N -0.39 -11.53 12.43 32.43 0.40 -11.12 16 19 N -0.20 -6.33 13.47 60.35 0.81 -5.52 16 20 N -0.20 -6.29 13.47 60.35 0.81 -5.48 16 21 N -0.39 -11.33 12.43 32.43 0.40 -10.93 16 22 C 0.12 1.99 6.15 -2.65 -0.02 1.98 16 23 H 0.18 1.57 5.89 -52.48 -0.31 1.26 16 24 H 0.36 4.04 9.20 45.56 0.42 4.46 16 25 H 0.32 2.66 7.10 45.56 0.32 2.98 16 26 H 0.17 0.20 6.48 -52.48 -0.34 -0.14 16 27 H 0.18 0.19 8.06 -52.49 -0.42 -0.23 16 28 H 0.07 0.60 5.76 -51.93 -0.30 0.30 16 29 H 0.07 0.63 8.14 -51.93 -0.42 0.20 16 30 H 0.08 0.80 8.04 -51.93 -0.42 0.38 16 31 H 0.09 0.79 8.14 -51.93 -0.42 0.37 16 32 H 0.09 1.51 8.14 -51.93 -0.42 1.09 16 33 H 0.07 1.24 7.96 -51.92 -0.41 0.83 16 34 H 0.07 1.30 8.14 -51.92 -0.42 0.88 16 35 H 0.09 1.79 7.99 -51.93 -0.41 1.37 16 36 H 0.08 1.34 7.90 -51.93 -0.41 0.93 16 LS Contribution 330.20 15.07 4.98 4.98 Total: -1.00 -40.27 330.20 -4.60 -44.87 By element: Atomic # 1 Polarization: 18.66 SS G_CDS: -3.98 Total: 14.69 kcal Atomic # 6 Polarization: 9.45 SS G_CDS: -4.12 Total: 5.33 kcal Atomic # 7 Polarization: -43.67 SS G_CDS: 1.86 Total: -41.81 kcal Atomic # 8 Polarization: -24.68 SS G_CDS: -1.94 Total: -26.62 kcal Atomic # 17 Polarization: -0.04 SS G_CDS: -1.40 Total: -1.44 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -40.27 -4.60 -44.87 kcal The number of atoms in the molecule is 36 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. REAL300019917438.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 206.409 kcal (2) G-P(sol) polarization free energy of solvation -40.269 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.141 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.600 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.869 kcal (6) G-S(sol) free energy of system = (1) + (5) 161.541 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.19 seconds