Wall clock time and date at job start Mon Jan 13 2020 21:08:27 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 * 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 N 1.46496 * 109.46995 * 2 1 4 4 S 1.65605 * 119.99928 * 264.99900 * 3 2 1 5 5 O 1.42100 * 106.39989 * 178.54255 * 4 3 2 6 6 O 1.42093 * 106.40417 * 311.46301 * 4 3 2 7 7 C 1.76199 * 107.21621 * 65.00239 * 4 3 2 8 8 C 1.38205 * 120.00162 * 270.27115 * 7 4 3 9 9 C 1.38254 * 120.00142 * 179.97438 * 8 7 4 10 10 C 1.38220 * 120.00150 * 359.97438 * 9 8 7 11 11 C 1.38251 * 119.99951 * 359.97249 * 10 9 8 12 Xx 1.80992 * 120.00292 * 179.97438 * 11 10 9 13 12 F 8.19636 * 56.70991 * 337.08847 * 2 1 3 14 13 F 1.60994 * 89.99999 * 314.99950 * 12 11 10 15 14 F 1.60997 * 90.00405 * 135.00227 * 12 11 10 16 15 F 1.60993 * 90.00147 * 45.00128 * 12 11 10 17 16 F 1.61001 * 90.00257 * 225.00015 * 12 11 10 18 17 C 1.38224 * 119.99763 * 359.81731 * 11 10 9 19 18 C 1.50697 * 109.47239 * 120.00369 * 2 1 3 20 19 O 1.21926 * 120.00352 * 89.99561 * 19 2 1 21 20 O 1.21922 * 119.99654 * 270.00063 * 19 2 1 22 21 H 1.09001 * 109.47002 * 299.99701 * 1 2 3 23 22 H 1.08993 * 109.46955 * 60.00138 * 1 2 3 24 23 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 25 24 H 1.09001 * 109.46998 * 239.99741 * 2 1 3 26 25 H 0.97000 * 120.00201 * 85.00286 * 3 2 1 27 26 H 1.07998 * 120.00190 * 359.97438 * 8 7 4 28 27 H 1.08005 * 120.00361 * 179.97438 * 9 8 7 29 28 H 1.08004 * 120.00037 * 179.97438 * 10 9 8 30 29 H 1.08003 * 119.99791 * 180.02562 * 18 11 10 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 7 2.0184 1.3812 0.0000 4 16 2.4122 2.1202 -1.4287 5 8 2.8124 3.4432 -1.0991 6 8 3.2436 1.2100 -2.1354 7 6 0.9275 2.2683 -2.3659 8 6 0.5488 1.2545 -3.2255 9 6 -0.6165 1.3706 -3.9604 10 6 -1.4030 2.5002 -3.8351 11 6 -1.0248 3.5139 -2.9744 12 9 -2.9687 6.3108 -2.6673 13 9 -2.2060 5.0650 -4.4120 14 9 -1.9027 4.9221 -1.2096 15 9 -3.3697 4.0690 -2.7275 16 9 -0.7389 5.9181 -2.8941 17 6 0.1380 3.3959 -2.2364 18 6 2.0324 -0.7105 1.2304 19 8 2.2356 -1.9123 1.2002 20 8 2.2356 -0.0834 2.2561 21 1 -0.3633 0.5138 0.8900 22 1 -0.3633 0.5138 -0.8899 23 1 -0.3633 -1.0277 -0.0005 24 1 1.8934 -0.5139 -0.8900 25 1 2.1110 1.8629 0.8368 26 1 1.1631 0.3717 -3.3231 27 1 -0.9123 0.5785 -4.6325 28 1 -2.3131 2.5910 -4.4096 29 1 0.4332 4.1876 -1.5638 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007635376.mol2 30 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 21:08:27 Heat of formation + Delta-G solvation = 203.891635 kcal Electronic energy + Delta-G solvation = -28334.699605 eV Core-core repulsion = 22974.407446 eV Total energy + Delta-G solvation = -5360.292159 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 23.07 seconds Orbital eigenvalues (eV) -43.87520 -41.57308 -40.69629 -40.10676 -40.03788 -40.02361 -39.94974 -39.29722 -39.03789 -38.49792 -37.71037 -32.88159 -32.45416 -31.91669 -26.92759 -24.67663 -23.67184 -23.03643 -21.98822 -20.47140 -19.71188 -19.07541 -18.91094 -18.55908 -17.49163 -17.40717 -16.88037 -16.17499 -15.71155 -15.28646 -14.81088 -14.35067 -14.06495 -14.01839 -13.97397 -13.86049 -13.82097 -13.64032 -13.62141 -13.45728 -12.63327 -12.22549 -12.06691 -12.01575 -11.26484 -10.98035 -10.93484 -10.72885 -10.65078 -10.42182 -10.26771 -10.01115 -9.95539 -9.67162 -9.58662 -9.21506 -8.59605 -8.48885 -5.85614 -2.75970 -1.87807 -0.94813 -0.76007 -0.42527 -0.05377 0.31938 0.65227 1.73923 2.02943 2.12980 2.31609 2.66152 2.74897 3.39968 3.51819 3.66830 3.76847 3.89990 3.96952 4.10429 4.18853 4.35489 4.43103 4.48690 4.61818 4.79313 4.93634 5.38741 5.47208 Molecular weight = 322.04amu Principal moments of inertia in cm(-1) A = 0.018710 B = 0.004744 C = 0.004659 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1496.163915 B = 5901.372945 C = 6008.754181 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.185 4.185 2 C 0.270 3.730 3 N -0.962 5.962 4 S 2.712 3.288 5 O -0.928 6.928 6 O -0.870 6.870 7 C -0.661 4.661 8 C -0.015 4.015 9 C -0.064 4.064 10 C -0.096 4.096 11 C 0.392 3.608 12 F -0.284 7.284 13 F -0.593 7.593 14 F -0.595 7.595 15 F -0.580 7.580 16 F -0.598 7.598 17 C -0.054 4.054 18 C 0.538 3.462 19 O -0.205 6.205 20 O -0.243 6.243 21 H 0.131 0.869 22 H 0.187 0.813 23 H 0.195 0.805 24 H 0.285 0.715 25 H 0.472 0.528 26 H 0.267 0.733 27 H 0.231 0.769 28 H 0.121 0.879 29 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.787 -47.021 15.441 57.255 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 -0.240 4.240 2 C 0.140 3.860 3 N -0.733 5.733 4 S 2.799 3.201 5 O -0.919 6.919 6 O -0.859 6.859 7 C -0.745 4.745 8 C -0.033 4.033 9 C -0.082 4.082 10 C -0.115 4.115 11 C 0.381 3.619 12 F -0.284 7.284 13 F -0.591 7.591 14 F -0.593 7.593 15 F -0.577 7.577 16 F -0.593 7.593 17 C -0.073 4.073 18 C 0.341 3.659 19 O -0.093 6.093 20 O -0.133 6.133 21 H 0.149 0.851 22 H 0.202 0.798 23 H 0.212 0.788 24 H 0.300 0.700 25 H 0.317 0.683 26 H 0.283 0.717 27 H 0.248 0.752 28 H 0.139 0.861 29 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges 29.861 -47.132 15.678 57.956 hybrid contribution -2.232 3.210 0.597 3.955 sum 27.629 -43.922 16.275 54.382 Atomic orbital electron populations 1.24657 0.76375 1.14349 1.08607 1.27929 0.94058 0.78756 0.85238 1.58457 1.65616 1.17807 1.31375 1.02548 0.71927 0.73511 0.72127 1.93785 1.78879 1.37291 1.81904 1.93751 1.59010 1.63788 1.69365 1.30914 1.22538 1.00245 1.20838 1.22269 0.94145 0.98164 0.88725 1.22097 0.92573 0.93176 1.00320 1.22376 1.02781 0.91540 0.94779 1.25114 0.79486 0.60250 0.97083 1.99920 1.98204 1.30570 1.99688 1.99895 1.96531 1.87374 1.75254 1.99894 1.98812 1.81961 1.78592 1.99874 1.89047 1.69080 1.99707 1.99886 1.84834 1.74728 1.99882 1.21002 0.89740 0.98290 0.98264 1.22771 0.73214 0.87057 0.82815 1.91521 1.59958 1.09555 1.48298 1.91517 1.60858 1.58960 1.01940 0.85072 0.79770 0.78761 0.69950 0.68287 0.71721 0.75213 0.86130 0.85078 Number of geometries 1 Number of calculations of the screened coulomb radii 13 The total number of SCF iterations 803. 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 -0.18 3.99 9.50 71.98 0.68 4.68 15 2 C 0.27 -6.28 3.37 44.25 0.15 -6.13 15 3 N -0.96 11.65 5.44 -172.52 -0.94 10.72 15 4 S 2.71 9.08 5.72 -56.49 -0.32 8.75 15 5 O -0.93 -18.21 17.28 -128.00 -2.21 -20.43 15 6 O -0.87 2.20 16.63 -128.00 -2.13 0.07 15 7 C -0.66 -11.25 5.07 22.27 0.11 -11.14 15 8 C -0.02 -0.08 8.56 22.27 0.19 0.11 15 9 C -0.06 -1.11 10.05 22.27 0.22 -0.88 15 10 C -0.10 -4.61 8.62 22.27 0.19 -4.42 15 11 C 0.39 25.89 4.82 22.27 0.11 25.99 15 12 F -0.28 -32.96 16.66 44.97 0.75 -32.21 15 13 F -0.59 -63.28 15.31 44.97 0.69 -62.59 15 14 F -0.59 -60.39 15.31 44.97 0.69 -59.70 15 15 F -0.58 -59.66 15.32 44.97 0.69 -58.97 15 16 F -0.60 -63.75 15.31 44.97 0.69 -63.06 15 17 C -0.05 -2.49 8.10 22.27 0.18 -2.31 15 18 C 0.54 -10.88 7.23 71.23 0.52 -10.37 15 19 O -0.20 3.70 18.00 19.04 0.34 4.05 15 20 O -0.24 3.24 17.09 19.05 0.33 3.57 15 21 H 0.13 -2.47 8.14 -2.39 -0.02 -2.49 15 22 H 0.19 -2.99 6.15 -2.39 -0.01 -3.00 15 23 H 0.19 -6.02 8.14 -2.39 -0.02 -6.04 15 24 H 0.29 -10.33 7.50 -2.39 -0.02 -10.35 15 25 H 0.47 -6.60 8.15 -96.74 -0.79 -7.39 15 26 H 0.27 -4.33 7.62 -2.91 -0.02 -4.36 15 27 H 0.23 0.74 8.06 -2.91 -0.02 0.72 15 28 H 0.12 7.03 7.40 -2.91 -0.02 7.01 15 29 H 0.13 7.37 6.96 -2.91 -0.02 7.35 15 Total: -1.00 -292.77 291.50 -0.02 -292.79 By element: Atomic # 1 Polarization: -17.59 SS G_CDS: -0.95 Total: -18.53 kcal Atomic # 6 Polarization: -6.81 SS G_CDS: 2.36 Total: -4.46 kcal Atomic # 7 Polarization: 11.65 SS G_CDS: -0.94 Total: 10.72 kcal Atomic # 8 Polarization: -9.07 SS G_CDS: -3.67 Total: -12.74 kcal Atomic # 9 Polarization: -280.03 SS G_CDS: 3.50 Total: -276.53 kcal Atomic # 16 Polarization: 9.08 SS G_CDS: -0.32 Total: 8.75 kcal Total: -292.77 -0.02 -292.79 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. REAL300007635376.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 496.682 kcal (2) G-P(sol) polarization free energy of solvation -292.768 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.914 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) -292.790 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.892 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.07 seconds