Wall clock time and date at job start Mon Jan 13 2020 20:07:36 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.53002 * 109.47623 * 84.99672 * 3 2 1 5 5 C 1.52995 * 109.47532 * 179.97438 * 4 3 2 6 6 C 1.50698 * 109.47226 * 180.02562 * 5 4 3 7 7 O 1.21921 * 119.99809 * 359.97438 * 6 5 4 8 8 O 1.21926 * 119.99968 * 180.02562 * 6 5 4 9 9 S 1.65599 * 120.00145 * 179.97438 * 2 1 3 10 10 O 1.42101 * 106.40069 * 203.54073 * 9 2 1 11 11 O 1.42101 * 106.40241 * 336.46277 * 9 2 1 12 12 C 1.76196 * 107.21563 * 90.00239 * 9 2 1 13 13 C 1.38236 * 120.00306 * 270.27260 * 12 9 2 14 14 C 1.38235 * 120.00340 * 180.02562 * 13 12 9 15 15 C 1.38233 * 119.99928 * 359.97438 * 14 13 12 16 Xx 1.81002 * 119.99933 * 179.97438 * 15 14 13 17 16 F 8.58396 * 103.50529 * 245.41763 * 2 1 3 18 17 F 1.60992 * 89.99793 * 134.99829 * 16 15 14 19 18 F 1.61007 * 89.99914 * 315.00012 * 16 15 14 20 19 F 1.61000 * 90.00024 * 225.00209 * 16 15 14 21 20 F 1.61007 * 90.00023 * 44.99777 * 16 15 14 22 21 C 1.38226 * 119.99931 * 359.95662 * 15 14 13 23 22 C 1.38234 * 120.00193 * 90.00169 * 12 9 2 24 23 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 25 24 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 26 25 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 27 26 H 1.08995 * 109.47319 * 204.99907 * 3 2 1 28 27 H 1.09007 * 109.47165 * 324.99657 * 3 2 1 29 28 H 1.09004 * 109.46736 * 300.00451 * 4 3 2 30 29 H 1.09007 * 109.46862 * 59.99799 * 4 3 2 31 30 H 1.08997 * 109.46871 * 300.00102 * 5 4 3 32 31 H 1.09000 * 109.46839 * 59.99856 * 5 4 3 33 32 H 1.08012 * 119.99652 * 359.97438 * 13 12 9 34 33 H 1.07999 * 119.99649 * 179.97438 * 14 13 12 35 34 H 1.08005 * 120.00272 * 180.02562 * 22 15 14 36 35 H 1.07998 * 120.00042 * 0.20509 * 23 12 9 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 2.1975 1.2687 0.0000 4 6 2.3436 1.7734 1.4370 5 6 3.1091 3.0981 1.4370 6 6 3.2535 3.5948 2.8524 7 8 2.7869 2.9493 3.7755 8 8 3.8361 4.6427 3.0743 9 16 2.2931 -1.4341 0.0006 10 8 3.5760 -1.1564 0.5450 11 8 1.4114 -2.4063 0.5455 12 6 2.5539 -1.8864 -1.6822 13 6 1.6168 -2.6578 -2.3438 14 6 1.8217 -3.0131 -3.6639 15 6 2.9634 -2.5966 -4.3226 16 9 3.4697 -3.4722 -7.5901 17 9 3.6808 -1.5535 -6.3878 18 9 2.7831 -4.5715 -5.7139 19 9 4.7596 -3.4412 -5.7114 20 9 1.7043 -2.6839 -6.3903 21 6 3.8998 -1.8242 -3.6614 22 6 3.6930 -1.4653 -2.3425 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3633 -0.8900 0.5139 25 1 -0.3634 0.8900 0.5138 26 1 3.1857 1.1178 -0.4343 27 1 1.6501 2.0043 -0.5895 28 1 1.3552 1.9244 1.8712 29 1 2.8910 1.0378 2.0265 30 1 4.0973 2.9466 1.0029 31 1 2.5621 3.8338 0.8474 32 1 0.7249 -2.9835 -1.8291 33 1 1.0897 -3.6161 -4.1806 34 1 4.7917 -1.4984 -4.1761 35 1 4.4246 -0.8618 -1.8260 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300007569212.mol2 36 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 20:07:36 Heat of formation + Delta-G solvation = 162.120684 kcal Electronic energy + Delta-G solvation = -31341.364684 eV Core-core repulsion = 25668.185963 eV Total energy + Delta-G solvation = -5673.178721 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 22.97 seconds Orbital eigenvalues (eV) -44.41176 -44.29774 -44.18018 -44.11539 -43.64530 -41.19054 -39.70615 -38.61340 -37.78858 -37.11429 -34.92356 -33.57907 -33.14343 -32.89331 -28.58203 -26.12112 -24.74311 -24.47382 -22.81899 -20.60188 -19.97461 -19.22891 -18.60049 -17.70314 -16.97015 -16.60724 -16.48938 -16.43138 -16.19161 -15.85070 -15.51248 -15.46830 -15.22674 -15.16606 -14.88165 -14.82024 -14.74803 -14.49023 -14.42842 -14.22843 -14.18846 -14.00568 -13.93234 -13.76374 -13.72695 -13.63246 -13.40079 -13.37537 -13.08887 -13.05488 -12.63301 -12.60482 -12.47129 -12.30919 -12.18317 -11.92215 -11.58589 -11.47779 -11.38002 -11.00472 -10.39219 -10.24592 -10.11790 -9.48568 -5.29811 -4.84214 -3.42685 -1.42300 -0.93175 -0.67907 1.31636 1.83194 2.46331 2.52549 2.71225 2.77097 3.09890 3.34613 3.44720 3.73066 3.78877 3.93725 4.03693 4.05450 4.22450 4.27775 4.42324 4.44327 4.66955 4.68731 4.70015 4.78070 4.87600 4.98054 5.05368 5.15335 5.38587 5.50199 5.59364 8.07443 8.36346 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.018478 B = 0.002812 C = 0.002649 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1514.947274 B = 9953.695480 C =10568.062768 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.066 3.934 2 N -0.991 5.991 3 C 0.126 3.874 4 C -0.112 4.112 5 C -0.163 4.163 6 C 0.456 3.544 7 O -0.736 6.736 8 O -0.755 6.755 9 S 2.700 3.300 10 O -0.964 6.964 11 O -0.956 6.956 12 C -0.668 4.668 13 C 0.057 3.943 14 C -0.123 4.123 15 C 0.386 3.614 16 F -0.202 7.202 17 F -0.161 7.161 18 F -0.164 7.164 19 F -0.168 7.168 20 F -0.157 7.157 21 C -0.127 4.127 22 C 0.050 3.950 23 H 0.096 0.904 24 H 0.086 0.914 25 H 0.079 0.921 26 H 0.104 0.896 27 H 0.116 0.884 28 H 0.052 0.948 29 H 0.039 0.961 30 H 0.083 0.917 31 H 0.089 0.911 32 H 0.227 0.773 33 H 0.211 0.789 34 H 0.205 0.795 35 H 0.216 0.784 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.729 -16.712 -18.276 25.943 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 -0.078 4.078 2 N -0.830 5.830 3 C 0.001 3.999 4 C -0.152 4.152 5 C -0.203 4.203 6 C 0.297 3.703 7 O -0.654 6.654 8 O -0.675 6.675 9 S 2.788 3.212 10 O -0.954 6.954 11 O -0.946 6.946 12 C -0.751 4.751 13 C 0.039 3.961 14 C -0.141 4.141 15 C 0.381 3.619 16 F -0.202 7.202 17 F -0.159 7.159 18 F -0.162 7.162 19 F -0.166 7.166 20 F -0.156 7.156 21 C -0.145 4.145 22 C 0.032 3.968 23 H 0.115 0.885 24 H 0.105 0.895 25 H 0.098 0.902 26 H 0.123 0.877 27 H 0.134 0.866 28 H 0.071 0.929 29 H 0.058 0.942 30 H 0.102 0.898 31 H 0.107 0.893 32 H 0.243 0.757 33 H 0.227 0.773 34 H 0.222 0.778 35 H 0.233 0.767 Dipole moment (debyes) X Y Z Total from point charges -7.463 -17.049 -17.169 25.320 hybrid contribution 0.476 -0.144 -1.969 2.030 sum -6.987 -17.192 -19.137 26.658 Atomic orbital electron populations 1.22010 0.76080 1.05108 1.04599 1.57231 1.16712 1.20296 1.88768 1.21562 0.97982 0.84953 0.95379 1.21611 0.99918 0.95638 0.98021 1.22107 1.01871 0.98400 0.97912 1.19678 0.77422 0.82774 0.90439 1.90558 1.59863 1.64769 1.50259 1.90574 1.55036 1.32651 1.89250 1.01976 0.73033 0.72687 0.73527 1.93650 1.41589 1.84518 1.75614 1.93593 1.66019 1.59404 1.75626 1.31874 1.03691 1.11379 1.28187 1.21690 0.98959 0.89138 0.86334 1.22342 0.96505 1.02890 0.92376 1.28096 0.97686 0.98878 0.37241 2.00000 1.81338 1.42624 1.96273 1.99920 1.94427 1.23457 1.98122 1.99922 1.96848 1.40086 1.79375 1.99922 1.66078 1.71469 1.79162 1.99920 1.58440 1.59108 1.98119 1.22273 1.02425 0.97399 0.92388 1.21621 0.95422 0.93110 0.86627 0.88535 0.89528 0.90207 0.87736 0.86569 0.92873 0.94226 0.89818 0.89253 0.75664 0.77280 0.77781 0.76725 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 519. 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 0.07 0.64 10.68 127.77 1.36 2.00 16 2 N -0.99 -14.41 3.18 -539.11 -1.72 -16.12 16 3 C 0.13 2.36 5.32 86.38 0.46 2.82 16 4 C -0.11 -3.97 4.82 30.59 0.15 -3.82 16 5 C -0.16 -7.11 5.78 29.85 0.17 -6.94 16 6 C 0.46 29.54 8.05 71.24 0.57 30.12 16 7 O -0.74 -52.20 16.88 19.05 0.32 -51.88 16 8 O -0.76 -54.92 18.00 19.04 0.34 -54.58 16 9 S 2.70 40.17 5.65 -56.49 -0.32 39.85 16 10 O -0.96 -22.16 16.25 -128.00 -2.08 -24.24 16 11 O -0.96 -17.33 15.89 -128.00 -2.03 -19.37 16 12 C -0.67 -4.11 5.97 22.27 0.13 -3.97 16 13 C 0.06 0.12 9.52 22.27 0.21 0.33 16 14 C -0.12 -0.64 8.62 22.27 0.19 -0.45 16 15 C 0.39 4.55 4.82 22.27 0.11 4.66 16 16 F -0.20 -7.15 16.67 44.97 0.75 -6.40 16 17 F -0.16 -4.15 15.30 44.97 0.69 -3.46 16 18 F -0.16 -4.16 15.32 44.97 0.69 -3.47 16 19 F -0.17 -4.43 15.32 44.97 0.69 -3.74 16 20 F -0.16 -3.89 15.31 44.97 0.69 -3.20 16 21 C -0.13 -0.90 8.62 22.27 0.19 -0.71 16 22 C 0.05 0.24 9.52 22.27 0.21 0.45 16 23 H 0.10 0.19 8.14 -2.39 -0.02 0.17 16 24 H 0.09 0.82 7.02 -2.38 -0.02 0.80 16 25 H 0.08 0.95 8.07 -2.39 -0.02 0.93 16 26 H 0.10 1.47 7.61 -2.39 -0.02 1.45 16 27 H 0.12 1.50 8.11 -2.38 -0.02 1.48 16 28 H 0.05 1.99 8.10 -2.38 -0.02 1.97 16 29 H 0.04 1.62 8.10 -2.38 -0.02 1.60 16 30 H 0.08 3.28 8.14 -2.39 -0.02 3.26 16 31 H 0.09 3.37 8.14 -2.39 -0.02 3.35 16 32 H 0.23 -0.94 7.62 -2.90 -0.02 -0.97 16 33 H 0.21 0.47 7.40 -2.91 -0.02 0.45 16 34 H 0.21 1.09 7.40 -2.91 -0.02 1.06 16 35 H 0.22 0.20 7.62 -2.91 -0.02 0.18 16 Total: -1.00 -107.92 336.98 1.53 -106.39 By element: Atomic # 1 Polarization: 15.99 SS G_CDS: -0.26 Total: 15.74 kcal Atomic # 6 Polarization: 20.72 SS G_CDS: 3.77 Total: 24.49 kcal Atomic # 7 Polarization: -14.41 SS G_CDS: -1.72 Total: -16.12 kcal Atomic # 8 Polarization: -146.61 SS G_CDS: -3.45 Total: -150.07 kcal Atomic # 9 Polarization: -23.78 SS G_CDS: 3.50 Total: -20.28 kcal Atomic # 16 Polarization: 40.17 SS G_CDS: -0.32 Total: 39.85 kcal Total: -107.92 1.53 -106.39 kcal The number of atoms in the molecule is 35 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. REAL300007569212.mol2 36 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 268.512 kcal (2) G-P(sol) polarization free energy of solvation -107.919 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 160.593 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.527 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.391 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.121 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.97 seconds