Wall clock time and date at job start Mon Jan 13 2020 18:46:11 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 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.53780 * 113.61106 * 87.50351 * 5 4 2 7 7 C 1.53779 * 87.07944 * 139.98735 * 6 5 4 8 8 N 1.46503 * 113.61285 * 220.02059 * 7 6 5 9 9 S 1.65603 * 119.99932 * 214.99922 * 8 7 6 10 10 O 1.42108 * 106.40068 * 178.53988 * 9 8 7 11 11 O 1.42097 * 106.40250 * 311.45744 * 9 8 7 12 12 C 1.76200 * 107.21704 * 65.00060 * 9 8 7 13 13 C 1.38213 * 119.99705 * 270.27024 * 12 9 8 14 14 C 1.38257 * 120.00011 * 180.02562 * 13 12 9 15 15 C 1.38213 * 119.99796 * 359.97438 * 14 13 12 16 16 C 1.38263 * 120.00347 * 359.97438 * 15 14 13 17 Xx 1.80994 * 120.00219 * 179.97438 * 16 15 14 18 17 F 9.79422 * 104.06274 * 232.76053 * 5 1 2 19 18 F 1.61004 * 90.00205 * 315.00304 * 17 16 15 20 19 F 1.61004 * 89.99795 * 135.00304 * 17 16 15 21 20 F 1.61001 * 89.99879 * 45.00365 * 17 16 15 22 21 F 1.61001 * 90.00121 * 225.00365 * 17 16 15 23 22 C 1.38217 * 119.99582 * 359.81918 * 16 15 14 24 23 C 1.53775 * 113.61812 * 185.00301 * 5 4 2 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09003 * 112.84823 * 316.20347 * 5 4 2 28 27 H 1.09001 * 113.61629 * 254.53155 * 6 5 4 29 28 H 1.08998 * 113.61684 * 25.43317 * 6 5 4 30 29 H 1.08998 * 113.61881 * 89.20159 * 7 6 5 31 30 H 0.97002 * 120.00198 * 35.00129 * 8 7 6 32 31 H 1.08000 * 120.00013 * 359.97438 * 13 12 9 33 32 H 1.07996 * 119.99914 * 179.97438 * 14 13 12 34 33 H 1.08004 * 119.99902 * 179.97438 * 15 14 13 35 34 H 1.07996 * 119.99640 * 179.97438 * 23 16 15 36 35 H 1.09000 * 113.61313 * 334.56709 * 24 5 4 37 36 H 1.09000 * 113.61856 * 105.47316 * 24 5 4 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 6 0.9787 -2.4680 0.0123 6 6 0.5313 -2.9032 -1.3932 7 6 0.6194 -4.3526 -0.8867 8 7 1.1817 -5.2839 -1.8679 9 16 0.6212 -6.8401 -1.9481 10 8 1.3316 -7.4684 -3.0065 11 8 0.6152 -7.3337 -0.6156 12 6 -1.0638 -6.7620 -2.4574 13 6 -2.0673 -6.6612 -1.5125 14 6 -3.3895 -6.6004 -1.9120 15 6 -3.7077 -6.6399 -3.2564 16 6 -2.7037 -6.7397 -4.2018 17 9 -3.4885 -6.8370 -7.5298 18 9 -4.2926 -7.8517 -5.6535 19 9 -1.9482 -5.7325 -6.2713 20 9 -4.1600 -5.5808 -5.7524 21 9 -2.0808 -8.0034 -6.1724 22 6 -1.3817 -6.7961 -3.8025 23 6 1.6453 -3.8477 0.1417 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.1528 -2.3152 0.7070 27 1 -0.4817 -2.5898 -1.6455 28 1 1.2548 -2.6687 -2.1739 29 1 -0.3060 -4.7161 -0.4399 30 1 1.8823 -4.9891 -2.4705 31 1 -1.8187 -6.6308 -0.4619 32 1 -4.1737 -6.5221 -1.1736 33 1 -4.7405 -6.5929 -3.5686 34 1 -0.5975 -6.8745 -4.5410 35 1 2.6735 -3.8714 -0.2195 36 1 1.5318 -4.2967 1.1283 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008004642.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 18:46:11 Heat of formation + Delta-G solvation = 178.741221 kcal Electronic energy + Delta-G solvation = -33170.838178 eV Core-core repulsion = 27370.154036 eV Total energy + Delta-G solvation = -5800.684141 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 12.08 seconds Orbital eigenvalues (eV) -44.44073 -44.30536 -44.22101 -44.12604 -43.66158 -41.16066 -40.53566 -39.08991 -38.51257 -37.16742 -34.90905 -34.37087 -33.30953 -32.64721 -30.14773 -26.49258 -25.15635 -24.24454 -23.88370 -21.06496 -20.45377 -19.92863 -19.25158 -18.60231 -17.73703 -17.62983 -17.05148 -16.60337 -16.12481 -16.01812 -15.76250 -15.57562 -15.47295 -15.38721 -15.24017 -15.12190 -14.82476 -14.49281 -14.26997 -14.25233 -14.18824 -14.15575 -13.97198 -13.81413 -13.74462 -13.65625 -13.62009 -13.59034 -13.40240 -13.34172 -13.26927 -13.22233 -12.73993 -12.48553 -12.33287 -11.94260 -11.65095 -11.54289 -11.44440 -11.36112 -11.18289 -11.00214 -10.43053 -10.27087 -10.20508 -9.43927 -5.31947 -4.86540 -3.36887 -1.23554 -0.91874 -0.83640 1.43086 1.78769 2.41436 2.50317 2.68399 3.11025 3.11780 3.22519 3.36714 3.57646 3.62453 3.72624 3.90647 4.01367 4.03659 4.08799 4.12151 4.42264 4.48413 4.50965 4.81737 4.88204 4.88840 4.93467 4.97735 5.07470 5.14153 5.30920 5.33606 5.74739 5.96000 8.10235 8.40526 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011503 B = 0.003210 C = 0.002849 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2433.650748 B = 8720.573312 C = 9824.331034 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.725 6.725 2 C 0.461 3.539 3 O -0.762 6.762 4 C -0.157 4.157 5 C -0.097 4.097 6 C -0.140 4.140 7 C 0.140 3.860 8 N -1.089 6.089 9 S 2.714 3.286 10 O -0.971 6.971 11 O -0.940 6.940 12 C -0.631 4.631 13 C 0.001 3.999 14 C -0.041 4.041 15 C -0.057 4.057 16 C 0.313 3.687 17 F -0.203 7.203 18 F -0.155 7.155 19 F -0.171 7.171 20 F -0.155 7.155 21 F -0.170 7.170 22 C -0.028 4.028 23 C -0.136 4.136 24 H 0.072 0.928 25 H 0.071 0.929 26 H 0.081 0.919 27 H 0.065 0.935 28 H 0.082 0.918 29 H 0.149 0.851 30 H 0.431 0.569 31 H 0.221 0.779 32 H 0.245 0.755 33 H 0.209 0.791 34 H 0.186 0.814 35 H 0.094 0.906 36 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.280 -24.898 1.614 26.289 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 -0.643 6.643 2 C 0.302 3.698 3 O -0.682 6.682 4 C -0.196 4.196 5 C -0.117 4.117 6 C -0.179 4.179 7 C 0.033 3.967 8 N -0.850 5.850 9 S 2.799 3.201 10 O -0.961 6.961 11 O -0.930 6.930 12 C -0.713 4.713 13 C -0.017 4.017 14 C -0.058 4.058 15 C -0.074 4.074 16 C 0.308 3.692 17 F -0.203 7.203 18 F -0.153 7.153 19 F -0.170 7.170 20 F -0.154 7.154 21 F -0.169 7.169 22 C -0.047 4.047 23 C -0.176 4.176 24 H 0.091 0.909 25 H 0.090 0.910 26 H 0.100 0.900 27 H 0.084 0.916 28 H 0.100 0.900 29 H 0.167 0.833 30 H 0.269 0.731 31 H 0.237 0.763 32 H 0.261 0.739 33 H 0.226 0.774 34 H 0.203 0.797 35 H 0.112 0.888 36 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges -8.179 -25.404 1.923 26.758 hybrid contribution -0.294 0.939 -2.540 2.724 sum -8.473 -24.465 -0.616 25.898 Atomic orbital electron populations 1.90525 1.19618 1.91680 1.62471 1.19548 0.86554 0.88899 0.74827 1.90578 1.74793 1.38508 1.64341 1.22172 0.99249 0.96222 1.01980 1.22068 0.98030 0.92864 0.98714 1.23395 1.02283 0.95229 0.97042 1.22430 0.98135 0.87554 0.88572 1.55403 1.51199 1.30395 1.48048 1.01678 0.72501 0.72486 0.73398 1.93636 1.70635 1.74006 1.57815 1.93660 1.85689 1.77932 1.35733 1.31855 1.28096 1.17268 0.94125 1.22356 0.91650 0.84862 1.02803 1.22470 0.99002 0.95642 0.88732 1.22832 1.03269 0.93529 0.87777 1.27646 0.93621 1.14574 0.33377 2.00000 1.99724 1.20703 1.99916 1.99920 1.93392 1.31466 1.90563 1.99921 1.88812 1.31994 1.96237 1.99922 1.97097 1.24412 1.93974 1.99920 1.94236 1.28606 1.94108 1.21398 0.94932 0.92925 0.95429 1.23534 0.99713 0.93686 1.00651 0.90927 0.91009 0.90040 0.91580 0.89991 0.83348 0.73100 0.76282 0.73874 0.77427 0.79685 0.88795 0.88773 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 251. 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 -0.73 -48.81 16.65 19.05 0.32 -48.49 16 2 C 0.46 29.26 8.05 71.23 0.57 29.84 16 3 O -0.76 -55.41 18.00 19.04 0.34 -55.07 16 4 C -0.16 -6.97 5.62 29.85 0.17 -6.80 16 5 C -0.10 -3.19 3.15 -10.27 -0.03 -3.22 16 6 C -0.14 -3.68 7.42 31.12 0.23 -3.44 16 7 C 0.14 2.18 4.35 45.52 0.20 2.38 16 8 N -1.09 -13.43 5.79 -167.19 -0.97 -14.39 16 9 S 2.71 33.02 5.68 -56.49 -0.32 32.70 16 10 O -0.97 -18.62 17.28 -128.00 -2.21 -20.83 16 11 O -0.94 -13.57 17.05 -128.00 -2.18 -15.75 16 12 C -0.63 -5.08 5.95 22.27 0.13 -4.95 16 13 C 0.00 0.00 9.24 22.27 0.21 0.21 16 14 C -0.04 0.13 10.05 22.27 0.22 0.35 16 15 C -0.06 -0.29 8.62 22.27 0.19 -0.10 16 16 C 0.31 4.85 4.82 22.27 0.11 4.96 16 17 F -0.20 -8.01 16.67 44.97 0.75 -7.26 16 18 F -0.15 -4.25 15.32 44.97 0.69 -3.57 16 19 F -0.17 -5.55 15.30 44.97 0.69 -4.87 16 20 F -0.16 -4.51 15.31 44.97 0.69 -3.82 16 21 F -0.17 -5.34 15.32 44.97 0.69 -4.65 16 22 C -0.03 -0.38 8.10 22.27 0.18 -0.20 16 23 C -0.14 -2.81 7.44 31.12 0.23 -2.58 16 24 H 0.07 2.99 7.84 -2.39 -0.02 2.97 16 25 H 0.07 2.99 8.14 -2.39 -0.02 2.97 16 26 H 0.08 2.95 7.67 -2.39 -0.02 2.93 16 27 H 0.07 1.85 8.14 -2.39 -0.02 1.83 16 28 H 0.08 2.17 7.90 -2.39 -0.02 2.15 16 29 H 0.15 1.15 7.76 -2.39 -0.02 1.13 16 30 H 0.43 4.65 8.94 -96.74 -0.87 3.79 16 31 H 0.22 -1.36 7.62 -2.91 -0.02 -1.38 16 32 H 0.25 -3.24 8.06 -2.91 -0.02 -3.26 16 33 H 0.21 0.46 7.40 -2.91 -0.02 0.44 16 34 H 0.19 2.91 6.96 -2.91 -0.02 2.89 16 35 H 0.09 1.83 8.10 -2.39 -0.02 1.81 16 36 H 0.09 1.61 8.14 -2.39 -0.02 1.59 16 Total: -1.00 -109.48 343.84 -0.21 -109.69 By element: Atomic # 1 Polarization: 20.96 SS G_CDS: -1.10 Total: 19.86 kcal Atomic # 6 Polarization: 14.03 SS G_CDS: 2.41 Total: 16.44 kcal Atomic # 7 Polarization: -13.43 SS G_CDS: -0.97 Total: -14.39 kcal Atomic # 8 Polarization: -136.40 SS G_CDS: -3.73 Total: -140.13 kcal Atomic # 9 Polarization: -27.67 SS G_CDS: 3.50 Total: -24.17 kcal Atomic # 16 Polarization: 33.02 SS G_CDS: -0.32 Total: 32.70 kcal Total: -109.48 -0.21 -109.69 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. REAL300008004642.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 288.433 kcal (2) G-P(sol) polarization free energy of solvation -109.479 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 178.954 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.213 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.692 kcal (6) G-S(sol) free energy of system = (1) + (5) 178.741 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.08 seconds