Wall clock time and date at job start Mon Jan 13 2020 20:20:16 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 C 1.52997 * 109.47164 * 2 1 4 4 N 1.46494 * 109.47140 * 295.00115 * 3 2 1 5 5 S 1.65607 * 119.99944 * 165.00327 * 4 3 2 6 6 O 1.42098 * 106.40161 * 178.53820 * 5 4 3 7 7 O 1.42102 * 106.39817 * 311.45422 * 5 4 3 8 8 C 1.76201 * 107.21851 * 64.99604 * 5 4 3 9 9 C 1.38233 * 120.00107 * 270.27095 * 8 5 4 10 10 C 1.38229 * 120.00419 * 179.97438 * 9 8 5 11 11 C 1.38237 * 119.99810 * 359.97438 * 10 9 8 12 Xx 1.80996 * 120.00089 * 179.97438 * 11 10 9 13 12 F 9.79242 * 143.48796 * 351.86473 * 2 1 3 14 13 F 1.61007 * 90.00061 * 134.99714 * 12 11 10 15 14 F 1.60995 * 90.00194 * 314.99809 * 12 11 10 16 15 F 1.61004 * 90.00218 * 224.99867 * 12 11 10 17 16 F 1.61005 * 90.00125 * 44.99950 * 12 11 10 18 17 C 1.38239 * 120.00155 * 359.95127 * 11 10 9 19 18 C 1.38236 * 119.99692 * 359.86283 * 18 11 10 20 19 C 1.50699 * 109.46866 * 120.00044 * 2 1 3 21 20 O 1.21924 * 120.00047 * 139.99868 * 20 2 1 22 21 O 1.21929 * 120.00079 * 319.99773 * 20 2 1 23 22 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 24 23 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 25 24 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 26 25 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 27 26 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 28 27 H 1.09001 * 109.46992 * 174.99449 * 3 2 1 29 28 H 0.96992 * 120.00220 * 344.99278 * 4 3 2 30 29 H 1.08005 * 119.99627 * 359.97438 * 9 8 5 31 30 H 1.07997 * 120.00591 * 179.97438 * 10 9 8 32 31 H 1.07994 * 120.00278 * 180.02562 * 18 11 10 33 32 H 1.07998 * 120.00181 * 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 6 2.0401 1.4425 0.0000 4 7 1.6525 2.0974 -1.2517 5 16 1.7357 3.7461 -1.3839 6 8 1.3328 4.0633 -2.7091 7 8 1.0963 4.2739 -0.2298 8 6 3.4353 4.1942 -1.2598 9 6 3.9901 4.4654 -0.0231 10 6 5.3235 4.8164 0.0743 11 6 6.1024 4.8957 -1.0650 12 9 9.4005 5.7678 -0.8245 13 9 8.2357 4.1669 -1.9517 14 9 7.4608 6.5449 0.0765 15 9 7.6741 6.3614 -2.1830 16 9 8.0224 4.3505 0.3078 17 6 5.5480 4.6230 -2.3017 18 6 4.2155 4.2683 -2.3986 19 6 2.0323 -0.7104 1.2305 20 8 2.9981 -1.4508 1.1554 21 8 1.4729 -0.5448 2.3011 22 1 -0.3633 0.5139 -0.8900 23 1 -0.3633 -1.0276 0.0005 24 1 -0.3633 0.5138 0.8900 25 1 1.8934 -0.5138 -0.8900 26 1 1.6055 1.9816 0.8419 27 1 3.1264 1.4437 0.0897 28 1 1.3473 1.5655 -2.0032 29 1 3.3817 4.4030 0.8671 30 1 5.7569 5.0287 1.0405 31 1 6.1565 4.6845 -3.1917 32 1 3.7824 4.0548 -3.3647 RHF calculation, no. of doubly occupied orbitals= 61 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007576564.mol2 33 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 20:20:16 Heat of formation + Delta-G solvation = 198.604532 kcal Electronic energy + Delta-G solvation = -29569.357647 eV Core-core repulsion = 24053.298603 eV Total energy + Delta-G solvation = -5516.059044 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 11.45 seconds Orbital eigenvalues (eV) -44.20361 -41.63924 -40.60973 -40.12787 -40.10291 -40.04778 -40.00968 -39.38130 -38.69606 -38.27777 -37.07070 -33.99755 -32.50070 -32.12366 -28.12368 -25.72849 -24.03298 -23.87554 -22.46642 -21.06723 -19.70817 -19.53853 -19.28974 -18.88980 -18.09545 -17.53321 -16.74561 -16.48794 -16.19307 -15.70301 -15.44783 -14.86224 -14.65213 -14.47730 -14.44984 -14.23381 -13.72615 -13.38418 -13.33203 -13.25783 -13.22535 -12.81606 -12.62091 -12.59493 -12.13590 -12.08027 -11.30938 -11.05381 -10.99615 -10.96026 -10.66932 -10.53153 -10.50067 -10.29349 -10.09686 -9.97682 -9.79142 -9.64819 -9.29125 -8.67269 -8.53545 -5.92841 -2.81838 -1.09795 -0.89655 -0.63710 -0.46903 -0.11221 0.34944 1.71471 2.10354 2.16846 2.45596 2.59805 3.08174 3.11914 3.37633 3.48141 3.54394 3.73454 3.85309 3.96204 4.09993 4.14542 4.31604 4.35012 4.36087 4.46108 4.47527 4.64996 4.68898 5.01222 5.40102 5.50958 5.90459 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.014051 B = 0.003918 C = 0.003377 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1992.292675 B = 7144.590683 C = 8290.433915 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.194 4.194 2 C 0.084 3.916 3 C 0.048 3.952 4 N -1.072 6.072 5 S 2.767 3.233 6 O -0.946 6.946 7 O -0.938 6.938 8 C -0.712 4.712 9 C 0.038 3.962 10 C -0.185 4.185 11 C 0.469 3.531 12 F -0.282 7.282 13 F -0.585 7.585 14 F -0.598 7.598 15 F -0.598 7.598 16 F -0.589 7.589 17 C -0.187 4.187 18 C 0.042 3.958 19 C 0.536 3.464 20 O -0.149 6.149 21 O -0.149 6.149 22 H 0.227 0.773 23 H 0.148 0.852 24 H 0.128 0.872 25 H 0.270 0.730 26 H 0.156 0.844 27 H 0.124 0.876 28 H 0.452 0.548 29 H 0.229 0.771 30 H 0.128 0.872 31 H 0.122 0.878 32 H 0.218 0.782 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -59.120 -41.592 5.182 72.471 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 -0.247 4.247 2 C 0.063 3.937 3 C -0.078 4.078 4 N -0.843 5.843 5 S 2.847 3.153 6 O -0.936 6.936 7 O -0.928 6.928 8 C -0.790 4.790 9 C 0.020 3.980 10 C -0.204 4.204 11 C 0.459 3.541 12 F -0.282 7.282 13 F -0.582 7.582 14 F -0.596 7.596 15 F -0.595 7.595 16 F -0.585 7.585 17 C -0.206 4.206 18 C 0.023 3.977 19 C 0.340 3.660 20 O -0.047 6.047 21 O -0.047 6.047 22 H 0.241 0.759 23 H 0.166 0.834 24 H 0.147 0.853 25 H 0.286 0.714 26 H 0.174 0.826 27 H 0.142 0.858 28 H 0.295 0.705 29 H 0.245 0.755 30 H 0.146 0.854 31 H 0.140 0.860 32 H 0.235 0.765 Dipole moment (debyes) X Y Z Total from point charges -59.451 -41.175 5.708 72.542 hybrid contribution 4.147 0.652 0.214 4.203 sum -55.304 -40.523 5.922 68.816 Atomic orbital electron populations 1.24074 0.81816 1.10094 1.08701 1.27613 1.02025 0.93446 0.70607 1.22609 1.06229 0.88414 0.90515 1.55319 1.82442 1.25066 1.21495 1.00565 0.69492 0.72325 0.72929 1.93655 1.79657 1.81783 1.38528 1.93635 1.70557 1.76898 1.51688 1.31922 1.28967 1.20744 0.97401 1.21400 0.87166 0.89482 0.99979 1.21932 0.94739 1.05120 0.98597 1.25757 0.45405 0.87122 0.95857 1.99917 1.40021 1.99743 1.88508 1.99891 1.94237 1.93450 1.70657 1.99897 1.84018 1.78014 1.97701 1.99878 1.83234 1.94692 1.81732 1.99880 1.93245 1.89432 1.75932 1.21834 0.97583 1.04900 0.96310 1.21277 0.85190 0.89635 1.01554 1.23551 0.81281 0.77341 0.83856 1.91620 1.32101 1.37005 1.43996 1.91548 1.60719 1.57533 0.94931 0.75883 0.83352 0.85344 0.71425 0.82647 0.85822 0.70513 0.75485 0.85381 0.86034 0.76507 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 321. 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 -0.19 7.63 8.80 71.98 0.63 8.27 16 2 C 0.08 -2.99 2.80 -11.54 -0.03 -3.03 16 3 C 0.05 -1.14 5.59 86.38 0.48 -0.65 16 4 N -1.07 19.51 5.53 -187.50 -1.04 18.48 16 5 S 2.77 4.65 5.74 -56.49 -0.32 4.33 16 6 O -0.95 -7.73 17.28 -128.00 -2.21 -9.95 16 7 O -0.94 -4.33 16.76 -128.00 -2.15 -6.47 16 8 C -0.71 -14.66 5.95 22.27 0.13 -14.53 16 9 C 0.04 1.08 9.52 22.27 0.21 1.29 16 10 C -0.19 -10.56 8.62 22.27 0.19 -10.37 16 11 C 0.47 35.67 4.82 22.27 0.11 35.78 16 12 F -0.28 -34.13 16.66 44.97 0.75 -33.38 16 13 F -0.58 -64.43 15.32 44.97 0.69 -63.74 16 14 F -0.60 -67.36 15.31 44.97 0.69 -66.67 16 15 F -0.60 -67.71 15.31 44.97 0.69 -67.02 16 16 F -0.59 -64.33 15.32 44.97 0.69 -63.64 16 17 C -0.19 -11.08 8.62 22.27 0.19 -10.89 16 18 C 0.04 1.31 9.52 22.27 0.21 1.52 16 19 C 0.54 -15.00 6.99 71.24 0.50 -14.51 16 20 O -0.15 3.04 18.00 19.04 0.34 3.38 16 21 O -0.15 3.50 17.28 19.02 0.33 3.83 16 22 H 0.23 -9.56 7.54 -2.39 -0.02 -9.58 16 23 H 0.15 -6.31 8.14 -2.39 -0.02 -6.33 16 24 H 0.13 -4.81 7.87 -2.39 -0.02 -4.82 16 25 H 0.27 -12.08 8.14 -2.39 -0.02 -12.10 16 26 H 0.16 -4.11 7.75 -2.38 -0.02 -4.12 16 27 H 0.12 -2.58 8.14 -2.39 -0.02 -2.60 16 28 H 0.45 -12.53 8.37 -96.75 -0.81 -13.34 16 29 H 0.23 2.85 7.62 -2.91 -0.02 2.83 16 30 H 0.13 8.34 7.40 -2.91 -0.02 8.32 16 31 H 0.12 8.29 7.40 -2.91 -0.02 8.27 16 32 H 0.22 3.96 7.62 -2.91 -0.02 3.94 16 Total: -1.00 -317.59 315.73 0.08 -317.52 By element: Atomic # 1 Polarization: -28.53 SS G_CDS: -1.01 Total: -29.54 kcal Atomic # 6 Polarization: -9.75 SS G_CDS: 2.63 Total: -7.12 kcal Atomic # 7 Polarization: 19.51 SS G_CDS: -1.04 Total: 18.48 kcal Atomic # 8 Polarization: -5.52 SS G_CDS: -3.69 Total: -9.20 kcal Atomic # 9 Polarization: -297.96 SS G_CDS: 3.50 Total: -294.46 kcal Atomic # 16 Polarization: 4.65 SS G_CDS: -0.32 Total: 4.33 kcal Total: -317.59 0.08 -317.52 kcal The number of atoms in the molecule is 32 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. REAL300007576564.mol2 33 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 516.120 kcal (2) G-P(sol) polarization free energy of solvation -317.593 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 198.528 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.077 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -317.516 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.605 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.45 seconds