Wall clock time and date at job start Mon Jan 13 2020 22:35:21 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09011 * 112.84773 * 279.66735 * 4 2 1 6 6 C 1.53781 * 113.61419 * 50.85939 * 4 2 1 7 7 C 1.53786 * 87.08069 * 139.98791 * 6 4 2 8 8 H 1.09001 * 113.62007 * 89.11774 * 7 6 4 9 9 N 1.46496 * 113.61098 * 219.93796 * 7 6 4 10 10 S 1.65607 * 119.99753 * 214.99486 * 9 7 6 11 11 O 1.42099 * 106.40149 * 178.53883 * 10 9 7 12 12 O 1.42097 * 106.40247 * 311.46089 * 10 9 7 13 13 C 1.76197 * 107.21706 * 65.00184 * 10 9 7 14 14 C 1.38242 * 120.00160 * 270.27628 * 13 10 9 15 15 C 1.38233 * 120.00110 * 180.02562 * 14 13 10 16 16 C 1.38237 * 120.00152 * 359.96709 * 15 14 13 17 Xx 1.80993 * 119.99748 * 179.97438 * 16 15 14 18 17 F 9.87791 * 120.22567 * 189.18973 * 4 1 2 19 18 F 1.61007 * 89.99932 * 135.00472 * 17 16 15 20 19 F 1.60997 * 90.00448 * 315.00141 * 17 16 15 21 20 F 1.61010 * 89.99856 * 225.00306 * 17 16 15 22 21 F 1.60997 * 90.00384 * 45.00352 * 17 16 15 23 22 C 1.38230 * 119.99763 * 359.96281 * 16 15 14 24 23 C 1.38235 * 120.00287 * 89.99860 * 13 10 9 25 24 C 1.53781 * 113.61876 * 148.46991 * 4 2 1 26 25 H 1.09001 * 113.61554 * 254.52912 * 6 4 2 27 26 H 1.08993 * 113.61697 * 25.43488 * 6 4 2 28 27 H 0.97002 * 120.00542 * 34.99657 * 9 7 6 29 28 H 1.07998 * 119.99284 * 359.97235 * 14 13 10 30 29 H 1.07999 * 119.99459 * 179.97438 * 15 14 13 31 30 H 1.08004 * 119.99881 * 180.02562 * 23 16 15 32 31 H 1.08007 * 119.99615 * 0.20738 * 24 13 10 33 32 H 1.09000 * 113.57353 * 334.56213 * 25 4 2 34 33 H 1.09000 * 113.70238 * 105.51689 * 25 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 0.0061 5 1 2.0384 -1.7512 0.9986 6 6 1.5106 -2.2883 -1.0821 7 6 2.9940 -2.6411 -1.2826 8 1 3.3402 -3.4529 -0.6429 9 7 3.3690 -2.8239 -2.6869 10 16 4.5035 -3.9574 -3.1001 11 8 4.6171 -3.9138 -4.5159 12 8 5.6057 -3.7592 -2.2255 13 6 3.8312 -5.5370 -2.7034 14 6 4.0361 -6.0801 -1.4488 15 6 3.5091 -7.3196 -1.1378 16 6 2.7766 -8.0158 -2.0810 17 9 1.4718 -11.0818 -1.3110 18 9 0.6876 -9.2132 -2.3463 19 9 3.4867 -10.0649 -1.0016 20 9 2.5944 -10.2099 -3.0913 21 9 1.5799 -9.0682 -0.2565 22 6 2.5704 -7.4720 -3.3351 23 6 3.0939 -6.2306 -3.6448 24 6 3.3209 -1.2414 -0.7310 25 1 0.9133 -3.1153 -0.6982 26 1 1.0568 -1.8022 -1.9456 27 1 2.9528 -2.2812 -3.3748 28 1 4.6087 -5.5364 -0.7121 29 1 3.6696 -7.7441 -0.1577 30 1 1.9978 -8.0157 -4.0719 31 1 2.9329 -5.8058 -4.6247 32 1 3.3622 -0.4683 -1.4983 33 1 4.1839 -1.2251 -0.0654 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) 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007753043.mol2 34 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 22:35:21 Heat of formation + Delta-G solvation = 218.972970 kcal Electronic energy + Delta-G solvation = -30949.004968 eV Core-core repulsion = 25305.603025 eV Total energy + Delta-G solvation = -5643.401943 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 18.15 seconds Orbital eigenvalues (eV) -44.01085 -41.58903 -40.76809 -40.57156 -40.11880 -40.08526 -39.99793 -39.96681 -39.00529 -38.39301 -37.01956 -34.72589 -32.48139 -32.09945 -28.31791 -27.45488 -24.04358 -23.85075 -23.23872 -21.71305 -20.88897 -19.72015 -19.21406 -18.98539 -18.65486 -18.46675 -17.16283 -16.76827 -16.46087 -16.17479 -15.71366 -15.45511 -14.88403 -14.82857 -14.44198 -14.23398 -14.12172 -13.94679 -13.59995 -13.25619 -13.19699 -12.87008 -12.72290 -12.68006 -12.56904 -12.48308 -12.09533 -12.03326 -11.28149 -11.00082 -10.95707 -10.89435 -10.63172 -10.50435 -10.47128 -10.26707 -10.08785 -9.93166 -9.76560 -9.60272 -9.25128 -8.64102 -8.50687 -5.67198 -2.78720 -1.05515 -0.77858 -0.45035 -0.36081 -0.09266 0.62904 1.73407 1.78586 2.15526 2.21203 2.62266 2.93630 3.11358 3.22030 3.39829 3.41291 3.57845 3.75172 3.77831 3.84843 3.94545 4.15049 4.21211 4.38045 4.38732 4.48338 4.64131 4.66199 4.71555 4.74855 4.81547 5.41485 5.53405 5.97495 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.013562 B = 0.003411 C = 0.002981 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2064.054794 B = 8206.264446 C = 9389.234417 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.190 6.190 2 C 0.557 3.443 3 O -0.191 6.191 4 C 0.058 3.942 5 H 0.306 0.694 6 C -0.165 4.165 7 C 0.121 3.879 8 H 0.187 0.813 9 N -1.074 6.074 10 S 2.756 3.244 11 O -0.964 6.964 12 O -0.942 6.942 13 C -0.709 4.709 14 C 0.039 3.961 15 C -0.179 4.179 16 C 0.470 3.530 17 F -0.285 7.285 18 F -0.580 7.580 19 F -0.598 7.598 20 F -0.607 7.607 21 F -0.583 7.583 22 C -0.187 4.187 23 C 0.038 3.962 24 C -0.149 4.149 25 H 0.169 0.831 26 H 0.185 0.815 27 H 0.447 0.553 28 H 0.235 0.765 29 H 0.133 0.867 30 H 0.119 0.881 31 H 0.210 0.790 32 H 0.182 0.818 33 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.945 70.367 6.422 70.832 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 -0.089 6.089 2 C 0.361 3.639 3 O -0.090 6.090 4 C 0.040 3.960 5 H 0.320 0.680 6 C -0.202 4.202 7 C 0.013 3.987 8 H 0.203 0.797 9 N -0.839 5.839 10 S 2.837 3.163 11 O -0.954 6.954 12 O -0.931 6.931 13 C -0.788 4.788 14 C 0.021 3.979 15 C -0.198 4.198 16 C 0.459 3.541 17 F -0.285 7.285 18 F -0.578 7.578 19 F -0.596 7.596 20 F -0.604 7.604 21 F -0.578 7.578 22 C -0.206 4.206 23 C 0.020 3.980 24 C -0.186 4.186 25 H 0.186 0.814 26 H 0.201 0.799 27 H 0.289 0.711 28 H 0.251 0.749 29 H 0.151 0.849 30 H 0.137 0.863 31 H 0.227 0.773 32 H 0.199 0.801 33 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges 5.535 70.796 6.182 71.281 hybrid contribution -2.039 -3.142 0.140 3.748 sum 3.496 67.654 6.321 68.039 Atomic orbital electron populations 1.91569 1.08814 1.42747 1.65776 1.22916 0.86574 0.82985 0.71423 1.91531 1.58753 0.93512 1.65241 1.30079 0.90620 0.62563 1.12764 0.68017 1.25612 0.99515 0.95056 1.00007 1.23025 0.94250 0.97584 0.83809 0.79682 1.55351 1.62124 1.52305 1.14089 1.00773 0.72629 0.70518 0.72422 1.93625 1.85290 1.85920 1.30541 1.93627 1.47598 1.84156 1.67734 1.31870 1.17396 1.28090 1.01435 1.21437 0.91568 0.88304 0.96559 1.21940 1.00001 0.96215 1.01634 1.25722 0.84694 0.50849 0.92793 1.99918 1.83378 1.70739 1.74459 1.99890 1.88098 1.93600 1.76189 1.99897 1.67341 1.95942 1.96386 1.99879 1.94317 1.92074 1.74139 1.99879 1.93849 1.97961 1.66137 1.21788 1.05593 0.98156 0.95101 1.21183 0.89257 0.86772 1.00804 1.25767 0.93085 0.96036 1.03731 0.81376 0.79878 0.71136 0.74895 0.84907 0.86331 0.77347 0.80087 0.79066 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 405. 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 -0.19 4.30 17.85 19.05 0.34 4.64 16 2 C 0.56 -16.81 7.46 71.23 0.53 -16.27 16 3 O -0.19 4.87 17.46 19.04 0.33 5.21 16 4 C 0.06 -2.11 4.22 -11.02 -0.05 -2.16 16 5 H 0.31 -13.89 8.14 -2.38 -0.02 -13.91 16 6 C -0.16 4.81 7.31 31.12 0.23 5.03 16 7 C 0.12 -2.83 4.35 45.58 0.20 -2.63 16 8 H 0.19 -4.44 7.76 -2.39 -0.02 -4.46 16 9 N -1.07 14.85 5.79 -166.94 -0.97 13.89 16 10 S 2.76 12.11 5.68 -56.49 -0.32 11.79 16 11 O -0.96 -12.09 17.28 -128.00 -2.21 -14.31 16 12 O -0.94 -5.90 17.05 -128.00 -2.18 -8.08 16 13 C -0.71 -14.80 5.95 22.27 0.13 -14.67 16 14 C 0.04 1.04 9.24 22.27 0.21 1.25 16 15 C -0.18 -9.82 8.62 22.27 0.19 -9.62 16 16 C 0.47 35.14 4.82 22.27 0.11 35.25 16 17 F -0.28 -34.22 16.66 44.97 0.75 -33.47 16 18 F -0.58 -63.27 15.31 44.97 0.69 -62.58 16 19 F -0.60 -66.46 15.32 44.97 0.69 -65.78 16 20 F -0.61 -68.54 15.32 44.97 0.69 -67.85 16 21 F -0.58 -62.26 15.31 44.97 0.69 -61.58 16 22 C -0.19 -11.09 8.62 22.27 0.19 -10.89 16 23 C 0.04 1.23 9.52 22.27 0.21 1.45 16 24 C -0.15 5.02 7.13 31.18 0.22 5.24 16 25 H 0.17 -4.43 8.14 -2.39 -0.02 -4.45 16 26 H 0.18 -5.93 8.09 -2.39 -0.02 -5.95 16 27 H 0.45 -8.91 8.94 -96.74 -0.87 -9.77 16 28 H 0.23 2.20 7.62 -2.91 -0.02 2.18 16 29 H 0.13 8.25 7.40 -2.91 -0.02 8.23 16 30 H 0.12 8.14 7.40 -2.91 -0.02 8.12 16 31 H 0.21 4.33 7.62 -2.91 -0.02 4.31 16 32 H 0.18 -6.57 8.01 -2.39 -0.02 -6.59 16 33 H 0.19 -7.06 8.14 -2.39 -0.02 -7.08 16 Total: -1.00 -315.14 323.52 -0.40 -315.54 By element: Atomic # 1 Polarization: -28.31 SS G_CDS: -1.07 Total: -29.38 kcal Atomic # 6 Polarization: -10.21 SS G_CDS: 2.17 Total: -8.03 kcal Atomic # 7 Polarization: 14.85 SS G_CDS: -0.97 Total: 13.89 kcal Atomic # 8 Polarization: -8.83 SS G_CDS: -3.72 Total: -12.55 kcal Atomic # 9 Polarization: -294.76 SS G_CDS: 3.50 Total: -291.25 kcal Atomic # 16 Polarization: 12.11 SS G_CDS: -0.32 Total: 11.79 kcal Total: -315.14 -0.40 -315.54 kcal The number of atoms in the molecule is 33 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. REAL300007753043.mol2 34 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 534.511 kcal (2) G-P(sol) polarization free energy of solvation -315.138 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.372 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.399 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -315.538 kcal (6) G-S(sol) free energy of system = (1) + (5) 218.973 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.15 seconds