Wall clock time and date at job start Mon Jan 13 2020 20:25:15 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 1.53003 * 1 3 3 C 1.53006 * 117.49566 * 2 1 4 4 H 1.09000 * 117.49240 * 214.97389 * 3 2 1 5 5 C 1.52996 * 117.50126 * 359.97210 * 3 2 1 6 6 C 1.53001 * 59.99915 * 107.48248 * 3 2 1 7 7 N 1.46506 * 117.49753 * 107.48865 * 6 3 2 8 8 S 1.65602 * 119.99981 * 54.38759 * 7 6 3 9 9 O 1.42103 * 106.39942 * 177.02737 * 8 7 6 10 10 O 1.42099 * 106.40510 * 309.95193 * 8 7 6 11 11 C 1.76202 * 107.21331 * 63.49030 * 8 7 6 12 12 C 1.38234 * 119.99904 * 270.26724 * 11 8 7 13 13 C 1.38231 * 119.99950 * 180.02562 * 12 11 8 14 14 C 1.38238 * 120.00499 * 359.97438 * 13 12 11 15 Xx 1.80993 * 120.00389 * 179.97438 * 14 13 12 16 15 F 9.96516 * 102.25500 * 53.75648 * 2 1 3 17 16 F 1.61007 * 90.00037 * 135.00079 * 15 14 13 18 17 F 1.60996 * 90.00074 * 314.99801 * 15 14 13 19 18 F 1.61003 * 90.00023 * 224.99643 * 15 14 13 20 19 F 1.60995 * 90.00088 * 45.00048 * 15 14 13 21 20 C 1.38239 * 119.99104 * 359.95353 * 14 13 12 22 21 C 1.38228 * 120.00692 * 359.86026 * 21 14 13 23 22 C 1.50694 * 117.49957 * 252.50108 * 6 3 2 24 23 O 1.21923 * 119.99745 * 61.16937 * 23 6 3 25 24 O 1.21916 * 120.00593 * 241.16671 * 23 6 3 26 25 H 1.08999 * 109.47022 * 352.83680 * 1 2 3 27 26 H 1.09001 * 109.46738 * 112.83464 * 1 2 3 28 27 H 1.08993 * 109.47196 * 232.83198 * 1 2 3 29 28 H 1.08993 * 115.55438 * 214.28898 * 2 1 3 30 29 H 1.09001 * 109.47320 * 53.28599 * 5 3 2 31 30 H 1.08994 * 109.47326 * 173.29667 * 5 3 2 32 31 H 1.09003 * 109.46782 * 293.29214 * 5 3 2 33 32 H 0.96994 * 119.99843 * 234.39898 * 7 6 3 34 33 H 1.07999 * 119.99921 * 359.97438 * 12 11 8 35 34 H 1.08003 * 119.99897 * 179.97438 * 13 12 11 36 35 H 1.08009 * 119.99158 * 180.02562 * 21 14 13 37 36 H 1.07996 * 120.00376 * 180.02562 * 22 21 14 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 1.5300 0.0000 0.0000 3 6 2.2364 1.3572 0.0000 4 1 3.1715 1.4378 -0.5542 5 6 1.3588 2.6105 -0.0007 6 6 2.2363 0.4948 1.2638 7 7 3.4932 -0.1593 1.6365 8 16 4.8728 0.7390 1.8156 9 8 5.8856 -0.1619 2.2421 10 8 4.9858 1.5384 0.6462 11 6 4.6004 1.8516 3.1545 12 6 4.0575 3.1003 2.9160 13 6 3.8443 3.9733 3.9662 14 6 4.1735 3.5976 5.2552 15 9 3.6453 5.7573 7.8539 16 9 3.2635 3.5419 7.4995 17 9 4.5266 5.9401 5.7612 18 9 5.3551 4.3949 7.2139 19 9 2.4350 5.0871 6.0468 20 6 4.7151 2.3483 5.4938 21 6 4.9248 1.4738 4.4441 22 6 1.3719 0.9449 2.4132 23 8 0.1647 1.0356 2.2690 24 8 1.8797 1.2183 3.4874 25 1 -0.3633 1.0196 0.1281 26 1 -0.3633 -0.3988 -0.9472 27 1 -0.3633 -0.6208 0.8189 28 1 2.0002 -0.8124 -0.5540 29 1 0.6468 2.5559 0.8228 30 1 1.9863 3.4935 0.1194 31 1 0.8180 2.6747 -0.9449 32 1 3.5172 -1.1186 1.7781 33 1 3.8006 3.3940 1.9089 34 1 3.4205 4.9491 3.7798 35 1 4.9720 2.0546 6.5010 36 1 5.3475 0.4976 4.6306 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300008266672.mol2 37 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 20:25:15 Heat of formation + Delta-G solvation = 203.841499 kcal Electronic energy + Delta-G solvation = -35089.241976 eV Core-core repulsion = 29289.646265 eV Total energy + Delta-G solvation = -5799.595712 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 38.84 seconds Orbital eigenvalues (eV) -44.41637 -44.26857 -44.22496 -44.12696 -43.58725 -41.02770 -40.73661 -38.47008 -37.61213 -37.09480 -34.99385 -33.56070 -33.02284 -32.72693 -30.00727 -27.95077 -24.68537 -24.44076 -24.01356 -21.06505 -20.44552 -19.82381 -19.07829 -18.40833 -17.84201 -17.32526 -16.56105 -16.42009 -16.19346 -15.88902 -15.45074 -15.40596 -15.34466 -15.14744 -15.00052 -14.78238 -14.65053 -14.40519 -14.33762 -14.21451 -14.18071 -14.05372 -13.99512 -13.94058 -13.70713 -13.64854 -13.47629 -13.36323 -13.30695 -13.20676 -13.06576 -12.91555 -12.69042 -12.55252 -12.33267 -11.97665 -11.75843 -11.56402 -11.43961 -11.23706 -10.86743 -10.83179 -10.55045 -9.80252 -9.75412 -8.98598 -5.29709 -4.83657 -3.35787 -1.22207 -0.71093 -0.51035 1.47047 1.79522 2.45281 2.58901 2.64352 2.81654 2.95630 3.49817 3.51255 3.55572 3.79410 3.85845 3.93509 3.94317 4.09814 4.17621 4.23036 4.45062 4.51624 4.63959 4.77749 4.80075 4.91737 5.02071 5.07451 5.16784 5.23448 5.31477 5.59555 5.85511 6.03472 8.33958 8.68097 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013962 B = 0.004378 C = 0.003843 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2004.986424 B = 6394.095092 C = 7284.331064 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.099 4.099 2 C -0.117 4.117 3 C -0.130 4.130 4 H 0.141 0.859 5 C -0.140 4.140 6 C 0.012 3.988 7 N -1.054 6.054 8 S 2.726 3.274 9 O -0.961 6.961 10 O -0.952 6.952 11 C -0.647 4.647 12 C 0.060 3.940 13 C -0.129 4.129 14 C 0.385 3.615 15 F -0.212 7.212 16 F -0.162 7.162 17 F -0.159 7.159 18 F -0.155 7.155 19 F -0.163 7.163 20 C -0.126 4.126 21 C 0.057 3.943 22 C 0.509 3.491 23 O -0.706 6.706 24 O -0.701 6.701 25 H 0.056 0.944 26 H 0.065 0.935 27 H 0.035 0.965 28 H 0.129 0.871 29 H 0.051 0.949 30 H 0.071 0.929 31 H 0.079 0.921 32 H 0.426 0.574 33 H 0.199 0.801 34 H 0.192 0.808 35 H 0.203 0.797 36 H 0.220 0.780 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.649 -3.417 -7.854 12.902 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 -0.156 4.156 2 C -0.138 4.138 3 C -0.149 4.149 4 H 0.159 0.841 5 C -0.197 4.197 6 C -0.080 4.080 7 N -0.814 5.814 8 S 2.812 3.188 9 O -0.951 6.951 10 O -0.942 6.942 11 C -0.730 4.730 12 C 0.041 3.959 13 C -0.147 4.147 14 C 0.380 3.620 15 F -0.212 7.212 16 F -0.161 7.161 17 F -0.158 7.158 18 F -0.153 7.153 19 F -0.162 7.162 20 C -0.144 4.144 21 C 0.039 3.961 22 C 0.344 3.656 23 O -0.622 6.622 24 O -0.618 6.618 25 H 0.074 0.926 26 H 0.084 0.916 27 H 0.054 0.946 28 H 0.147 0.853 29 H 0.070 0.930 30 H 0.090 0.910 31 H 0.098 0.902 32 H 0.263 0.737 33 H 0.216 0.784 34 H 0.209 0.791 35 H 0.220 0.780 36 H 0.237 0.763 Dipole moment (debyes) X Y Z Total from point charges 10.167 -3.174 -8.030 13.339 hybrid contribution -0.955 0.802 2.109 2.450 sum 9.212 -2.372 -5.921 11.205 Atomic orbital electron populations 1.21218 0.92301 1.02594 0.99513 1.22727 0.96061 0.97989 0.97019 1.23136 1.02527 0.92752 0.96492 0.84124 1.21566 0.99547 0.95466 1.03078 1.22719 0.88245 1.04575 0.92458 1.54329 1.22702 1.19558 1.84843 1.01305 0.71612 0.72733 0.73185 1.93591 1.55205 1.63092 1.83252 1.93563 1.85746 1.70650 1.44291 1.31712 1.10815 1.12495 1.17968 1.21268 0.88408 0.88428 0.97771 1.21945 1.02512 1.05557 0.84699 1.27978 1.03174 0.72149 0.58742 2.00000 1.89521 1.64748 1.66972 1.99918 1.97881 1.37473 1.80783 1.99919 1.99431 1.69474 1.46961 1.99918 1.68928 1.61264 1.85237 1.99921 1.75219 1.86748 1.54307 1.22095 1.00660 0.86655 1.05016 1.21478 0.90717 0.98050 0.85830 1.17986 0.85650 0.76759 0.85189 1.90660 1.19575 1.64901 1.87080 1.90602 1.78909 1.61500 1.30753 0.92553 0.91643 0.94620 0.85345 0.92972 0.91044 0.90221 0.73660 0.78393 0.79100 0.78048 0.76328 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 828. 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 -0.10 -3.42 8.28 71.98 0.60 -2.82 16 2 C -0.12 -3.71 6.33 -10.79 -0.07 -3.78 16 3 C -0.13 -4.02 5.52 -10.79 -0.06 -4.08 16 4 H 0.14 3.87 6.32 -2.39 -0.02 3.86 16 5 C -0.14 -4.36 8.56 71.98 0.62 -3.74 16 6 C 0.01 0.45 2.71 2.86 0.01 0.45 16 7 N -1.05 -30.23 5.76 -155.18 -0.89 -31.12 16 8 S 2.73 70.25 5.73 -56.49 -0.32 69.93 16 9 O -0.96 -25.19 17.28 -128.00 -2.21 -27.40 16 10 O -0.95 -25.87 14.63 -128.00 -1.87 -27.74 16 11 C -0.65 -17.07 4.21 22.27 0.09 -16.97 16 12 C 0.06 1.59 8.58 22.27 0.19 1.78 16 13 C -0.13 -3.69 8.62 22.27 0.19 -3.50 16 14 C 0.38 12.17 4.82 22.27 0.11 12.28 16 15 F -0.21 -10.08 16.66 44.97 0.75 -9.33 16 16 F -0.16 -6.89 15.31 44.97 0.69 -6.20 16 17 F -0.16 -6.18 15.32 44.97 0.69 -5.50 16 18 F -0.15 -5.84 15.32 44.97 0.69 -5.15 16 19 F -0.16 -7.23 15.31 44.97 0.69 -6.55 16 20 C -0.13 -3.23 8.62 22.27 0.19 -3.04 16 21 C 0.06 1.32 9.52 22.27 0.21 1.53 16 22 C 0.51 24.91 6.72 71.23 0.48 25.39 16 23 O -0.71 -39.72 12.66 19.05 0.24 -39.48 16 24 O -0.70 -35.92 15.01 19.07 0.29 -35.64 16 25 H 0.06 2.17 5.07 -2.39 -0.01 2.16 16 26 H 0.06 1.77 8.14 -2.39 -0.02 1.75 16 27 H 0.03 1.42 7.38 -2.39 -0.02 1.40 16 28 H 0.13 3.22 8.14 -2.39 -0.02 3.20 16 29 H 0.05 2.09 4.79 -2.39 -0.01 2.08 16 30 H 0.07 1.88 8.14 -2.39 -0.02 1.86 16 31 H 0.08 2.12 8.14 -2.39 -0.02 2.10 16 32 H 0.43 10.19 8.96 -96.75 -0.87 9.33 16 33 H 0.20 4.43 7.62 -2.91 -0.02 4.41 16 34 H 0.19 4.90 7.40 -2.91 -0.02 4.88 16 35 H 0.20 4.21 7.40 -2.91 -0.02 4.19 16 36 H 0.22 3.32 7.62 -2.91 -0.02 3.30 16 Total: -1.00 -76.38 326.60 0.20 -76.18 By element: Atomic # 1 Polarization: 45.59 SS G_CDS: -1.09 Total: 44.50 kcal Atomic # 6 Polarization: 0.93 SS G_CDS: 2.56 Total: 3.49 kcal Atomic # 7 Polarization: -30.23 SS G_CDS: -0.89 Total: -31.12 kcal Atomic # 8 Polarization: -126.70 SS G_CDS: -3.56 Total: -130.26 kcal Atomic # 9 Polarization: -36.23 SS G_CDS: 3.50 Total: -32.72 kcal Atomic # 16 Polarization: 70.25 SS G_CDS: -0.32 Total: 69.93 kcal Total: -76.38 0.20 -76.18 kcal The number of atoms in the molecule is 36 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. REAL300008266672.mol2 37 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 280.025 kcal (2) G-P(sol) polarization free energy of solvation -76.384 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.642 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.200 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -76.184 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.841 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.84 seconds