Wall clock time and date at job start Wed Jan 15 2020 14:30:24 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 H 1.09001 * 109.46801 * 2 1 4 4 C 1.52997 * 109.47127 * 239.99728 * 2 1 3 5 5 N 1.46503 * 109.47014 * 184.99892 * 4 2 1 6 6 C 1.34778 * 119.99700 * 179.97438 * 5 4 2 7 7 O 1.21276 * 119.99972 * 0.02562 * 6 5 4 8 8 C 1.50695 * 119.99824 * 180.02562 * 6 5 4 9 Xx 1.81005 * 109.47392 * 180.02562 * 8 6 5 10 9 F 7.87926 * 132.12457 * 237.39128 * 2 1 3 11 10 F 1.61002 * 89.99531 * 45.00358 * 9 8 6 12 11 F 1.61002 * 89.99894 * 225.00581 * 9 8 6 13 12 F 1.60992 * 89.99871 * 135.00390 * 9 8 6 14 13 F 1.60998 * 89.99555 * 315.00406 * 9 8 6 15 14 N 1.46500 * 109.46998 * 119.99942 * 2 1 3 16 15 C 1.34773 * 119.99910 * 275.00232 * 15 2 1 17 16 O 1.21600 * 120.00400 * 359.97438 * 16 15 2 18 17 C 1.47513 * 120.00021 * 179.97438 * 16 15 2 19 18 N 1.31175 * 122.57877 * 0.28757 * 18 16 15 20 19 S 1.56199 * 108.93462 * 179.97438 * 19 18 16 21 20 N 1.69341 * 97.40046 * 359.97438 * 20 19 18 22 21 C 1.30929 * 106.29713 * 359.75113 * 21 20 19 23 22 O 1.35787 * 123.73267 * 179.97438 * 22 21 20 24 23 H 1.09001 * 109.47002 * 59.99846 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00112 * 1 2 3 27 26 H 1.08998 * 109.47192 * 305.00392 * 4 2 1 28 27 H 1.08998 * 109.46934 * 65.00238 * 4 2 1 29 28 H 0.96997 * 120.00215 * 0.02562 * 5 4 2 30 29 H 1.08998 * 109.47446 * 300.00685 * 8 6 5 31 30 H 1.09008 * 109.46819 * 60.00695 * 8 6 5 32 31 H 0.96995 * 120.00293 * 94.99410 * 15 2 1 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 1 1.8933 1.0277 0.0000 4 6 2.0401 -0.7213 -1.2492 5 7 3.5001 -0.8264 -1.1905 6 6 4.1731 -1.4292 -2.1906 7 8 3.5699 -1.8843 -3.1393 8 6 5.6749 -1.5379 -2.1300 9 9 6.8150 -3.1493 -4.9228 10 9 5.3031 -1.4949 -4.5233 11 9 7.2534 -3.2872 -2.6924 12 9 7.4415 -1.2897 -3.7688 13 9 5.1150 -3.4924 -3.4469 14 7 2.0184 -0.6906 1.1962 15 6 2.1470 -0.0182 2.3571 16 8 1.8582 1.1617 2.4117 17 6 2.6382 -0.7137 3.5617 18 7 2.9692 -1.9830 3.5589 19 16 3.4432 -2.3864 4.9915 20 7 3.2370 -0.8735 5.7236 21 6 2.7928 -0.0707 4.7894 22 8 2.5053 1.2402 4.9957 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5139 0.8900 26 1 1.6054 -1.7198 -1.2951 27 1 1.7517 -0.1584 -2.1369 28 1 3.9825 -0.4628 -0.4316 29 1 6.1099 -0.5395 -2.0842 30 1 5.9629 -2.1008 -1.2421 31 1 2.2490 -1.6317 1.1527 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 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 REAL300032548055.mol2 32 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:30:24 Heat of formation + Delta-G solvation = 220.782772 kcal Electronic energy + Delta-G solvation = -29407.415478 eV Core-core repulsion = 23859.184995 eV Total energy + Delta-G solvation = -5548.230483 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 337.053 amu Computer time = 24.61 seconds Orbital eigenvalues (eV) -44.25738 -44.09685 -43.88308 -43.79834 -43.19653 -41.56760 -41.06892 -39.55394 -37.53656 -35.36144 -34.67549 -32.63755 -31.94631 -30.89982 -27.33674 -26.87982 -23.33591 -22.10886 -21.71089 -20.87776 -19.54176 -19.05854 -18.31594 -17.68988 -17.41950 -16.98685 -16.55386 -15.69787 -15.51287 -15.20568 -15.12522 -14.97754 -14.78997 -14.60368 -14.51090 -14.16809 -14.06496 -13.97717 -13.86804 -13.71126 -13.64159 -13.58613 -13.49810 -13.41093 -13.33446 -13.14084 -12.95380 -12.54351 -12.31805 -12.21910 -12.07591 -11.64946 -11.56887 -11.28941 -11.05748 -10.95562 -10.56401 -10.53734 -10.19842 -9.83108 -8.53502 -5.00723 -4.53730 -2.87767 -0.37143 0.81382 0.82685 1.11695 1.35435 1.61611 2.11348 2.54234 2.78948 3.06902 3.13980 3.46206 3.91421 4.02127 4.14500 4.24202 4.54379 4.60576 4.69085 4.72809 4.86262 5.00006 5.30797 5.46353 5.81751 6.24143 6.49022 6.59038 7.15079 7.27689 Molecular weight = 337.05amu Principal moments of inertia in cm(-1) A = 0.014761 B = 0.003194 C = 0.002849 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1896.484691 B = 8764.810753 C = 9825.233020 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.134 3.866 3 H 0.094 0.906 4 C 0.126 3.874 5 N -0.691 5.691 6 C 0.470 3.530 7 O -0.503 6.503 8 C 0.377 3.623 9 F -0.242 7.242 10 F -0.130 7.130 11 F -0.190 7.190 12 F -0.191 7.191 13 F -0.128 7.128 14 N -0.702 5.702 15 C 0.610 3.390 16 O -0.546 6.546 17 C -0.081 4.081 18 N -0.466 5.466 19 S 0.507 5.493 20 N -0.648 5.648 21 C 0.354 3.646 22 O -0.732 6.732 23 H 0.095 0.905 24 H 0.073 0.927 25 H 0.037 0.963 26 H 0.095 0.905 27 H 0.111 0.889 28 H 0.425 0.575 29 H 0.247 0.753 30 H 0.244 0.756 31 H 0.416 0.584 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.292 -5.729 -13.189 14.561 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 -0.220 4.220 2 C 0.030 3.970 3 H 0.112 0.888 4 C 0.003 3.997 5 N -0.346 5.346 6 C 0.254 3.746 7 O -0.379 6.379 8 C 0.334 3.666 9 F -0.242 7.242 10 F -0.128 7.128 11 F -0.188 7.188 12 F -0.190 7.190 13 F -0.127 7.127 14 N -0.358 5.358 15 C 0.392 3.608 16 O -0.421 6.421 17 C -0.271 4.271 18 N -0.315 5.315 19 S 0.547 5.453 20 N -0.521 5.521 21 C 0.137 3.863 22 O -0.645 6.645 23 H 0.114 0.886 24 H 0.092 0.908 25 H 0.056 0.944 26 H 0.113 0.887 27 H 0.129 0.871 28 H 0.264 0.736 29 H 0.263 0.737 30 H 0.260 0.740 31 H 0.253 0.747 Dipole moment (debyes) X Y Z Total from point charges 2.099 -6.309 -12.941 14.549 hybrid contribution -0.106 0.896 -0.548 1.056 sum 1.992 -5.413 -13.489 14.670 Atomic orbital electron populations 1.22111 0.93409 1.03453 1.03032 1.21339 0.95706 0.97773 0.82182 0.88826 1.21928 0.76964 1.03166 0.97619 1.45674 1.08604 1.57949 1.22377 1.20504 0.89189 0.80538 0.84416 1.91052 1.68388 1.45680 1.32766 1.32563 0.91036 0.95105 0.47907 2.00000 1.29639 1.99797 1.94720 1.99919 1.20297 1.96906 1.95723 1.99919 1.49993 1.98538 1.70387 1.99919 1.45351 1.87785 1.85955 1.99920 1.16146 1.97492 1.99127 1.45759 1.67642 1.14541 1.07861 1.16810 0.77041 0.85091 0.81891 1.90819 1.50144 1.16831 1.84306 1.22588 1.15302 0.90159 0.99014 1.71980 1.15001 1.15891 1.28665 1.81150 1.54130 1.18107 0.91961 1.77119 1.40910 1.04338 1.29765 1.21243 0.85789 0.92262 0.86977 1.93862 1.70863 1.09897 1.89867 0.88624 0.90838 0.94353 0.88709 0.87108 0.73617 0.73712 0.74006 0.74669 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 722. 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 -0.16 -2.63 9.48 71.98 0.68 -1.95 16 2 C 0.13 2.07 2.73 44.99 0.12 2.19 16 3 H 0.09 1.68 7.58 -2.39 -0.02 1.67 16 4 C 0.13 1.05 5.23 86.38 0.45 1.50 16 5 N -0.69 -3.34 5.39 -463.07 -2.50 -5.84 16 6 C 0.47 3.80 7.15 87.66 0.63 4.43 16 7 O -0.50 -9.83 12.46 -3.02 -0.04 -9.87 16 8 C 0.38 0.88 5.47 71.23 0.39 1.27 16 9 F -0.24 -9.16 16.66 44.97 0.75 -8.41 16 10 F -0.13 -3.56 13.71 44.97 0.62 -2.95 16 11 F -0.19 -4.55 15.88 44.97 0.71 -3.84 16 12 F -0.19 -4.52 15.87 44.97 0.71 -3.81 16 13 F -0.13 -3.56 13.71 44.97 0.62 -2.95 16 14 N -0.70 -15.60 4.51 -445.71 -2.01 -17.61 16 15 C 0.61 23.32 7.77 86.69 0.67 23.99 16 16 O -0.55 -26.16 15.38 13.46 0.21 -25.96 16 17 C -0.08 -3.62 6.69 41.98 0.28 -3.34 16 18 N -0.47 -16.50 10.83 -77.89 -0.84 -17.35 16 19 S 0.51 18.24 24.20 -56.49 -1.37 16.87 16 20 N -0.65 -33.91 12.18 -177.22 -2.16 -36.06 16 21 C 0.35 20.36 8.19 85.12 0.70 21.05 16 22 O -0.73 -51.66 17.64 -73.67 -1.30 -52.96 16 23 H 0.10 1.06 8.14 -2.39 -0.02 1.04 16 24 H 0.07 1.03 8.14 -2.39 -0.02 1.01 16 25 H 0.04 0.93 8.14 -2.39 -0.02 0.91 16 26 H 0.09 0.79 8.14 -2.39 -0.02 0.77 16 27 H 0.11 0.77 8.14 -2.39 -0.02 0.75 16 28 H 0.43 0.54 8.14 -92.71 -0.75 -0.21 16 29 H 0.25 -2.26 7.65 -2.39 -0.02 -2.28 16 30 H 0.24 -2.03 7.65 -2.38 -0.02 -2.04 16 31 H 0.42 7.45 8.09 -92.71 -0.75 6.70 16 Total: -1.00 -108.93 310.95 -4.33 -113.25 By element: Atomic # 1 Polarization: 9.97 SS G_CDS: -1.66 Total: 8.31 kcal Atomic # 6 Polarization: 45.23 SS G_CDS: 3.93 Total: 49.15 kcal Atomic # 7 Polarization: -69.35 SS G_CDS: -7.51 Total: -76.86 kcal Atomic # 8 Polarization: -87.65 SS G_CDS: -1.13 Total: -88.78 kcal Atomic # 9 Polarization: -25.36 SS G_CDS: 3.41 Total: -21.95 kcal Atomic # 16 Polarization: 18.24 SS G_CDS: -1.37 Total: 16.87 kcal Total: -108.93 -4.33 -113.25 kcal The number of atoms in the molecule is 31 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. REAL300032548055.mol2 32 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 334.034 kcal (2) G-P(sol) polarization free energy of solvation -108.925 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 225.109 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.326 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.251 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.783 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.61 seconds