Wall clock time and date at job start Thu Jan 16 2020 20:10:34 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 C 2 2 N 1.46507 * 1 3 3 C 1.46496 * 120.00035 * 2 1 4 4 C 1.50695 * 113.00388 * 78.46669 * 3 2 1 5 5 O 1.21922 * 119.99792 * 5.25036 * 4 3 2 6 6 O 1.21923 * 120.00296 * 185.24929 * 4 3 2 7 7 C 1.54032 * 113.81308 * 210.45802 * 3 2 1 8 8 O 1.44174 * 85.52402 * 91.64236 * 7 3 2 9 9 C 1.44181 * 93.33454 * 24.19129 * 8 7 3 10 10 S 1.65597 * 119.99735 * 179.97438 * 2 1 3 11 11 O 1.42096 * 106.40439 * 203.86504 * 10 2 1 12 12 O 1.42101 * 106.40653 * 336.78846 * 10 2 1 13 13 C 1.76206 * 107.21545 * 90.32629 * 10 2 1 14 14 C 1.38213 * 119.99672 * 277.39444 * 13 10 2 15 15 C 1.38261 * 119.99698 * 179.97438 * 14 13 10 16 16 C 1.38220 * 120.00120 * 359.97438 * 15 14 13 17 17 C 1.38259 * 119.99704 * 359.97438 * 16 15 14 18 Xx 1.80996 * 119.99780 * 179.97438 * 17 16 15 19 18 F 7.61036 * 136.28810 * 256.57093 * 2 1 3 20 19 F 1.60997 * 90.00310 * 314.99982 * 18 17 16 21 20 F 1.60995 * 90.00006 * 135.00131 * 18 17 16 22 21 F 1.60994 * 90.00214 * 45.00235 * 18 17 16 23 22 F 1.60999 * 90.00102 * 225.00301 * 18 17 16 24 23 C 1.38212 * 120.00094 * 359.82057 * 17 16 15 25 24 H 1.09002 * 109.46856 * 90.00310 * 1 2 3 26 25 H 1.09003 * 109.47255 * 210.00490 * 1 2 3 27 26 H 1.08995 * 109.47095 * 330.00434 * 1 2 3 28 27 H 1.09007 * 113.86359 * 205.79325 * 7 3 2 29 28 H 1.08996 * 113.86853 * 337.49385 * 7 3 2 30 29 H 1.09002 * 113.86262 * 221.65675 * 9 8 7 31 30 H 1.09000 * 113.86530 * 89.96176 * 9 8 7 32 31 H 1.07990 * 120.00377 * 359.97438 * 14 13 10 33 32 H 1.07998 * 119.99950 * 179.97438 * 15 14 13 34 33 H 1.07990 * 120.00160 * 179.97438 * 16 15 14 35 34 H 1.08005 * 119.99934 * 180.02562 * 24 17 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4651 0.0000 0.0000 3 6 2.1976 1.2687 0.0000 4 6 2.2518 1.9174 1.3591 5 8 1.8007 1.3353 2.3308 6 8 2.7469 3.0242 1.4871 7 6 3.5605 1.1999 -0.7143 8 8 2.8366 1.6089 -1.8922 9 6 1.7802 2.2278 -1.1307 10 16 2.2930 -1.4342 0.0006 11 8 3.5732 -1.1582 0.5520 12 8 1.4087 -2.4079 0.5383 13 6 2.5620 -1.8818 -1.6823 14 6 1.5662 -2.5232 -2.3943 15 6 1.7771 -2.8740 -3.7150 16 6 2.9836 -2.5827 -4.3232 17 6 3.9793 -1.9400 -3.6111 18 9 6.9660 -1.2214 -5.1152 19 9 5.5978 -3.0394 -5.0394 20 9 5.5212 -0.0790 -3.7754 21 9 4.7753 -1.0243 -5.7077 22 9 6.3437 -2.0942 -3.1070 23 6 3.7669 -1.5856 -2.2922 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3634 -0.8900 0.5139 26 1 -0.3633 0.8900 0.5137 27 1 4.2812 1.9376 -0.3612 28 1 3.9746 0.1937 -0.7784 29 1 0.7822 2.0368 -1.5252 30 1 1.9572 3.2793 -0.9049 31 1 0.6234 -2.7505 -1.9193 32 1 0.9991 -3.3756 -4.2713 33 1 3.1484 -2.8570 -5.3546 34 1 4.5446 -1.0833 -1.7361 RHF calculation, no. of doubly occupied orbitals= 66 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300017273150.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:10:34 Heat of formation + Delta-G solvation = 226.532808 kcal Electronic energy + Delta-G solvation = -35948.859660 eV Core-core repulsion = 29987.103344 eV Total energy + Delta-G solvation = -5961.756316 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 28.16 seconds Orbital eigenvalues (eV) -43.06336 -42.86743 -42.80672 -42.67214 -42.44447 -40.58974 -40.31979 -37.45688 -36.74863 -35.96811 -34.86492 -32.64721 -32.41702 -31.97160 -28.76798 -26.66498 -25.25117 -24.37785 -23.51897 -21.55583 -19.55963 -18.88133 -18.13250 -17.09436 -16.89576 -16.84954 -16.26862 -15.59275 -15.24647 -15.20094 -15.00160 -14.58249 -14.18888 -13.95510 -13.82471 -13.71435 -13.41585 -13.28475 -13.14836 -13.09377 -13.05490 -13.01170 -12.93853 -12.77088 -12.60793 -12.53190 -12.51383 -12.39802 -12.36073 -12.22017 -12.18447 -11.87177 -11.63605 -11.47823 -11.11708 -11.01232 -10.70954 -10.53404 -10.42319 -10.29983 -10.01725 -9.56033 -9.33916 -7.89917 -7.77148 -7.10843 -3.94448 -3.45020 -2.58521 -0.51182 -0.14941 0.11928 2.10263 2.81073 3.20380 3.39217 3.58576 3.83766 3.89489 3.95966 3.99688 4.21773 4.45208 4.55259 4.76207 4.94290 4.98315 5.04950 5.26393 5.38841 5.50929 5.62868 5.78074 5.88052 5.90236 6.02911 6.23123 6.30104 6.35503 6.47005 6.79262 10.23681 10.62142 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.013926 B = 0.004902 C = 0.004295 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2010.176314 B = 5710.925531 C = 6518.250959 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.089 3.911 2 N -0.938 5.938 3 C 0.039 3.961 4 C 0.501 3.499 5 O -0.672 6.672 6 O -0.678 6.678 7 C 0.030 3.970 8 O -0.388 6.388 9 C 0.053 3.947 10 S 2.687 3.313 11 O -0.925 6.925 12 O -0.935 6.935 13 C -0.628 4.628 14 C -0.006 4.006 15 C -0.082 4.082 16 C -0.063 4.063 17 C 0.360 3.640 18 F -0.136 7.136 19 F -0.189 7.189 20 F -0.131 7.131 21 F -0.180 7.180 22 F -0.165 7.165 23 C -0.013 4.013 24 H 0.050 0.950 25 H 0.084 0.916 26 H 0.089 0.911 27 H 0.112 0.888 28 H 0.091 0.909 29 H 0.088 0.912 30 H 0.102 0.898 31 H 0.179 0.821 32 H 0.186 0.814 33 H 0.190 0.810 34 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.265 -12.009 -12.982 19.521 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 C -0.056 4.056 2 N -0.778 5.778 3 C -0.051 4.051 4 C 0.332 3.668 5 O -0.585 6.585 6 O -0.593 6.593 7 C -0.047 4.047 8 O -0.307 6.307 9 C -0.025 4.025 10 S 2.769 3.231 11 O -0.914 6.914 12 O -0.925 6.925 13 C -0.706 4.706 14 C -0.024 4.024 15 C -0.100 4.100 16 C -0.080 4.080 17 C 0.353 3.647 18 F -0.136 7.136 19 F -0.187 7.187 20 F -0.129 7.129 21 F -0.178 7.178 22 F -0.163 7.163 23 C -0.032 4.032 24 H 0.069 0.931 25 H 0.103 0.897 26 H 0.107 0.893 27 H 0.130 0.870 28 H 0.108 0.892 29 H 0.106 0.894 30 H 0.120 0.880 31 H 0.197 0.803 32 H 0.203 0.797 33 H 0.207 0.793 34 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges -7.974 -12.359 -12.195 19.106 hybrid contribution 1.249 0.298 -1.670 2.107 sum -6.725 -12.061 -13.864 19.568 Atomic orbital electron populations 1.21576 0.77586 1.05585 1.00893 1.56545 1.15166 1.18976 1.87092 1.24999 0.91380 0.84179 1.04576 1.18020 0.79192 0.84568 0.84972 1.90656 1.57325 1.69926 1.40629 1.90706 1.56458 1.24998 1.87128 1.24633 0.94616 1.02296 0.83169 1.89560 1.37824 1.75830 1.27478 1.24140 0.91887 0.98306 0.88156 1.02942 0.74240 0.72976 0.72960 1.93621 1.40178 1.83911 1.73734 1.93583 1.65650 1.59007 1.74260 1.32592 0.96368 1.12624 1.29031 1.21566 0.98594 0.88689 0.93580 1.21639 0.93170 1.00577 0.94640 1.22164 0.87343 0.93805 1.04728 1.26711 0.49535 1.04504 0.83948 2.00000 1.87578 1.32479 1.93502 1.99918 1.98543 1.22999 1.97281 1.99925 1.83101 1.30318 1.99570 1.99920 1.68151 1.66397 1.83374 1.99922 1.91057 1.54110 1.71191 1.21589 0.97123 0.94368 0.90084 0.93136 0.89714 0.89269 0.86962 0.89159 0.89389 0.87966 0.80344 0.79681 0.79280 0.78704 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 631. 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 C 0.09 1.21 9.81 59.85 0.59 1.80 16 2 N -0.94 -16.71 2.84 -115.78 -0.33 -17.04 16 3 C 0.04 0.85 0.94 -131.90 -0.12 0.73 16 4 C 0.50 14.61 7.37 36.00 0.27 14.88 16 5 O -0.67 -21.55 17.54 -20.23 -0.35 -21.90 16 6 O -0.68 -21.76 17.18 -20.23 -0.35 -22.11 16 7 C 0.03 0.62 7.56 37.61 0.28 0.90 16 8 O -0.39 -7.20 12.45 -35.23 -0.44 -7.64 16 9 C 0.05 0.98 8.30 37.61 0.31 1.29 16 10 S 2.69 43.85 5.10 -107.50 -0.55 43.30 16 11 O -0.92 -18.49 14.25 -57.17 -0.81 -19.31 16 12 O -0.94 -15.11 16.09 -57.17 -0.92 -16.03 16 13 C -0.63 -7.22 5.91 -39.58 -0.23 -7.46 16 14 C -0.01 -0.04 9.52 -39.58 -0.38 -0.42 16 15 C -0.08 -0.35 10.05 -39.58 -0.40 -0.75 16 16 C -0.06 -0.47 8.62 -39.58 -0.34 -0.81 16 17 C 0.36 4.48 4.82 -39.58 -0.19 4.29 16 18 F -0.14 -2.84 16.67 2.25 0.04 -2.80 16 19 F -0.19 -3.17 15.31 2.25 0.03 -3.14 16 20 F -0.13 -2.53 15.31 2.25 0.03 -2.50 16 21 F -0.18 -3.10 15.31 2.25 0.03 -3.06 16 22 F -0.16 -3.07 15.31 2.25 0.03 -3.04 16 23 C -0.01 -0.18 7.22 -39.58 -0.29 -0.46 16 24 H 0.05 0.46 8.14 -51.93 -0.42 0.03 16 25 H 0.08 1.04 7.02 -51.93 -0.36 0.68 16 26 H 0.09 1.36 8.07 -51.93 -0.42 0.94 16 27 H 0.11 2.42 7.94 -51.93 -0.41 2.01 16 28 H 0.09 1.69 2.09 -51.93 -0.11 1.58 16 29 H 0.09 1.28 7.48 -51.93 -0.39 0.89 16 30 H 0.10 1.99 7.69 -51.93 -0.40 1.59 16 31 H 0.18 0.66 7.80 -52.49 -0.41 0.25 16 32 H 0.19 -0.11 8.06 -52.49 -0.42 -0.53 16 33 H 0.19 1.04 7.40 -52.49 -0.39 0.66 16 34 H 0.20 2.85 5.15 -52.48 -0.27 2.58 16 LS Contribution 320.32 15.07 4.83 4.83 Total: -1.00 -42.50 320.32 -3.26 -45.76 By element: Atomic # 1 Polarization: 14.69 SS G_CDS: -4.01 Total: 10.68 kcal Atomic # 6 Polarization: 14.50 SS G_CDS: -0.50 Total: 14.00 kcal Atomic # 7 Polarization: -16.71 SS G_CDS: -0.33 Total: -17.04 kcal Atomic # 8 Polarization: -84.11 SS G_CDS: -2.88 Total: -86.98 kcal Atomic # 9 Polarization: -14.71 SS G_CDS: 0.18 Total: -14.54 kcal Atomic # 16 Polarization: 43.85 SS G_CDS: -0.55 Total: 43.30 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -42.50 -3.26 -45.76 kcal The number of atoms in the molecule is 34 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. REAL300017273150.mol2 35 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 272.289 kcal (2) G-P(sol) polarization free energy of solvation -42.499 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 229.791 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.258 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.756 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.533 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.16 seconds