Wall clock time and date at job start Tue Jan 14 2020 17:25:32 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 C 1.53006 * 1 3 3 H 1.09001 * 109.46998 * 2 1 4 4 N 1.46496 * 109.46995 * 120.00259 * 2 1 3 5 5 S 1.65605 * 119.99928 * 264.99900 * 4 2 1 6 6 O 1.42100 * 106.39989 * 178.54255 * 5 4 2 7 7 O 1.42093 * 106.40417 * 311.46301 * 5 4 2 8 8 C 1.76199 * 107.21621 * 65.00239 * 5 4 2 9 9 C 1.38229 * 120.00244 * 270.27313 * 8 5 4 10 10 C 1.38233 * 120.00047 * 180.02562 * 9 8 5 11 11 C 1.38237 * 120.00268 * 359.97438 * 10 9 8 12 Xx 1.80997 * 119.99919 * 179.97438 * 11 10 9 13 12 F 8.57698 * 47.32574 * 56.25013 * 2 1 3 14 13 F 1.61005 * 89.99704 * 134.99963 * 12 11 10 15 14 F 1.60992 * 90.00441 * 314.99951 * 12 11 10 16 15 F 1.60997 * 89.99976 * 224.99671 * 12 11 10 17 16 F 1.61006 * 90.00050 * 45.00197 * 12 11 10 18 17 C 1.38229 * 119.99498 * 359.95348 * 11 10 9 19 18 C 1.38232 * 120.00680 * 359.86290 * 18 11 10 20 19 C 1.50697 * 109.47239 * 240.00627 * 2 1 3 21 20 O 1.21926 * 120.00352 * 89.99561 * 20 2 1 22 21 O 1.21922 * 119.99654 * 270.00063 * 20 2 1 23 22 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 24 23 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 25 24 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 26 25 H 0.97000 * 120.00201 * 85.00286 * 4 2 1 27 26 H 1.07998 * 120.00107 * 359.97438 * 9 8 5 28 27 H 1.08003 * 119.99749 * 179.97438 * 10 9 8 29 28 H 1.08011 * 119.99731 * 180.02562 * 18 11 10 30 29 H 1.07996 * 120.00229 * 180.02562 * 19 18 11 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 6 1.5301 0.0000 0.0000 3 1 1.8934 1.0277 0.0000 4 7 2.0184 -0.6906 1.1961 5 16 2.4122 0.1771 2.5505 6 8 2.8124 -0.7699 3.5314 7 8 3.2436 1.2442 2.1157 8 6 0.9275 0.9146 3.1474 9 6 0.5487 2.1661 2.6992 10 6 -0.6159 2.7449 3.1679 11 6 -1.4019 2.0719 4.0845 12 9 -4.2837 3.5034 5.2432 13 9 -3.7025 1.4343 4.4951 14 9 -2.1503 4.2258 4.9023 15 9 -2.5380 2.3952 6.1994 16 9 -3.3148 3.2649 3.1979 17 6 -1.0239 0.8197 4.5316 18 6 0.1387 0.2393 4.0600 19 6 2.0324 -0.7103 -1.2305 20 8 2.2356 -0.0832 -2.2562 21 8 2.2356 -1.9120 -1.2004 22 1 -0.3633 -1.0277 -0.0005 23 1 -0.3633 0.5138 0.8899 24 1 -0.3633 0.5139 -0.8900 25 1 2.1110 -1.6562 1.1948 26 1 1.1629 2.6921 1.9834 27 1 -0.9116 3.7229 2.8180 28 1 -1.6382 0.2937 5.2474 29 1 0.4338 -0.7392 4.4091 RHF calculation, no. of doubly occupied orbitals= 58 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=WATER REAL300016313511.mol2 30 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 17:25:32 Heat of formation + Delta-G solvation = 162.821468 kcal Electronic energy + Delta-G solvation = -28023.857444 eV Core-core repulsion = 22661.784349 eV Total energy + Delta-G solvation = -5362.073095 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 17.90 seconds Orbital eigenvalues (eV) -44.39242 -44.27878 -44.16459 -44.10397 -43.62345 -41.21833 -39.94252 -38.52457 -37.14011 -36.26130 -34.85989 -33.14819 -32.90715 -30.71597 -24.98370 -24.74759 -24.49516 -20.90534 -20.50347 -19.55180 -18.60208 -17.68174 -17.20897 -16.57406 -16.44694 -16.14283 -15.97089 -15.69861 -15.48638 -15.43867 -15.14962 -14.79947 -14.78790 -14.50371 -14.41271 -14.28816 -14.17272 -14.04997 -14.00779 -13.91509 -13.71018 -13.61824 -13.39521 -13.34817 -13.27114 -13.13146 -13.08233 -12.59548 -12.50459 -12.27386 -11.90347 -11.56985 -11.37424 -10.99231 -10.85736 -10.37077 -10.24679 -9.43121 -5.27960 -4.82365 -3.43621 -1.41896 -0.87780 -0.67358 1.33283 1.85477 2.47123 2.50816 2.72557 2.79058 3.04859 3.34145 3.53465 3.77318 3.80078 3.94586 4.05076 4.27020 4.31367 4.35561 4.44990 4.52984 4.69720 4.79948 5.12176 5.25804 5.99476 8.03193 8.31085 Molecular weight = 322.04amu Principal moments of inertia in cm(-1) A = 0.019636 B = 0.004392 C = 0.004028 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1425.584431 B = 6373.530624 C = 6949.458725 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C 0.090 3.910 3 H 0.106 0.894 4 N -1.088 6.088 5 S 2.718 3.282 6 O -0.957 6.957 7 O -0.967 6.967 8 C -0.671 4.671 9 C 0.047 3.953 10 C -0.124 4.124 11 C 0.390 3.610 12 F -0.203 7.203 13 F -0.160 7.160 14 F -0.164 7.164 15 F -0.162 7.162 16 F -0.160 7.160 17 C -0.123 4.123 18 C 0.061 3.939 19 C 0.474 3.526 20 O -0.737 6.737 21 O -0.721 6.721 22 H 0.059 0.941 23 H 0.090 0.910 24 H 0.065 0.935 25 H 0.426 0.574 26 H 0.216 0.784 27 H 0.209 0.791 28 H 0.212 0.788 29 H 0.226 0.774 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.677 4.690 15.586 16.935 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 -0.210 4.210 2 C -0.020 4.020 3 H 0.124 0.876 4 N -0.851 5.851 5 S 2.804 3.196 6 O -0.948 6.948 7 O -0.957 6.957 8 C -0.755 4.755 9 C 0.029 3.971 10 C -0.142 4.142 11 C 0.385 3.615 12 F -0.203 7.203 13 F -0.159 7.159 14 F -0.162 7.162 15 F -0.161 7.161 16 F -0.159 7.159 17 C -0.140 4.140 18 C 0.043 3.957 19 C 0.311 3.689 20 O -0.655 6.655 21 O -0.638 6.638 22 H 0.079 0.921 23 H 0.109 0.891 24 H 0.084 0.916 25 H 0.264 0.736 26 H 0.232 0.768 27 H 0.226 0.774 28 H 0.229 0.771 29 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges -3.710 4.756 15.589 16.716 hybrid contribution -2.007 0.479 0.331 2.090 sum -5.718 5.235 15.920 17.708 Atomic orbital electron populations 1.22082 0.92228 1.03255 1.03396 1.21726 0.96862 0.97155 0.86276 0.87593 1.55167 1.83555 1.20894 1.25510 1.01382 0.73346 0.72924 0.71912 1.93604 1.80544 1.61584 1.59031 1.93611 1.63269 1.57220 1.81590 1.31777 1.25068 1.07414 1.11269 1.21641 0.89484 0.91304 0.94705 1.22235 0.90892 1.05911 0.95164 1.28063 0.52029 0.87012 0.94443 2.00000 1.81530 1.84851 1.53963 1.99921 1.89987 1.58914 1.67048 1.99921 1.57484 1.77193 1.81645 1.99921 1.66683 1.99264 1.50244 1.99921 1.94639 1.92235 1.29102 1.22328 0.97431 0.90447 1.03819 1.21658 0.85063 1.00141 0.88872 1.19162 0.76677 0.86016 0.87020 1.90652 1.64162 1.72708 1.37956 1.90589 1.63594 1.20882 1.88707 0.92142 0.89108 0.91571 0.73627 0.76789 0.77441 0.77115 0.75730 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 615. 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 -0.15 -4.29 9.50 71.98 0.68 -3.60 15 2 C 0.09 3.32 3.37 44.25 0.15 3.47 15 3 H 0.11 3.55 7.50 -2.39 -0.02 3.53 15 4 N -1.09 -32.38 5.44 -172.52 -0.94 -33.32 15 5 S 2.72 59.34 5.72 -56.49 -0.32 59.02 15 6 O -0.96 -22.80 17.28 -128.00 -2.21 -25.02 15 7 O -0.97 -26.91 16.63 -128.00 -2.13 -29.04 15 8 C -0.67 -8.43 5.07 22.27 0.11 -8.31 15 9 C 0.05 0.48 8.56 22.27 0.19 0.67 15 10 C -0.12 -1.41 8.62 22.27 0.19 -1.21 15 11 C 0.39 6.12 4.82 22.27 0.11 6.22 15 12 F -0.20 -7.69 16.66 44.97 0.75 -6.94 15 13 F -0.16 -4.56 15.31 44.97 0.69 -3.87 15 14 F -0.16 -4.68 15.32 44.97 0.69 -3.99 15 15 F -0.16 -4.54 15.32 44.97 0.69 -3.85 15 16 F -0.16 -4.68 15.31 44.97 0.69 -4.00 15 17 C -0.12 -1.19 8.62 22.27 0.19 -1.00 15 18 C 0.06 0.48 9.52 22.27 0.21 0.69 15 19 C 0.47 26.99 7.23 71.23 0.52 27.51 15 20 O -0.74 -48.38 18.00 19.04 0.34 -48.04 15 21 O -0.72 -45.15 17.09 19.05 0.33 -44.82 15 22 H 0.06 1.79 8.14 -2.39 -0.02 1.77 15 23 H 0.09 1.60 6.15 -2.39 -0.01 1.59 15 24 H 0.07 1.99 8.14 -2.39 -0.02 1.97 15 25 H 0.43 13.29 8.15 -96.74 -0.79 12.50 15 26 H 0.22 1.47 7.62 -2.91 -0.02 1.45 15 27 H 0.21 1.81 7.40 -2.91 -0.02 1.79 15 28 H 0.21 1.36 7.40 -2.90 -0.02 1.34 15 29 H 0.23 0.45 7.62 -2.91 -0.02 0.43 15 Total: -1.00 -93.05 291.50 -0.02 -93.07 By element: Atomic # 1 Polarization: 27.32 SS G_CDS: -0.95 Total: 26.37 kcal Atomic # 6 Polarization: 22.07 SS G_CDS: 2.35 Total: 24.43 kcal Atomic # 7 Polarization: -32.38 SS G_CDS: -0.94 Total: -33.32 kcal Atomic # 8 Polarization: -143.25 SS G_CDS: -3.67 Total: -146.92 kcal Atomic # 9 Polarization: -26.15 SS G_CDS: 3.50 Total: -22.65 kcal Atomic # 16 Polarization: 59.34 SS G_CDS: -0.32 Total: 59.02 kcal Total: -93.05 -0.02 -93.07 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300016313511.mol2 30 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 255.894 kcal (2) G-P(sol) polarization free energy of solvation -93.050 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 162.844 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.022 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -93.072 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.821 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.90 seconds