Wall clock time and date at job start Tue Jan 14 2020 12:16:51 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 1.52999 * 109.46623 * 119.99792 * 2 1 3 5 5 N 1.46504 * 109.46795 * 174.99907 * 4 2 1 6 6 C 1.34774 * 120.00039 * 180.02562 * 5 4 2 7 7 O 1.21287 * 120.00216 * 0.02562 * 6 5 4 8 8 C 1.50700 * 120.00355 * 179.97438 * 6 5 4 9 9 S 1.80994 * 109.47495 * 179.97438 * 8 6 5 10 10 C 1.76205 * 100.00225 * 180.02562 * 9 8 6 11 11 N 1.30184 * 125.67233 * 0.31041 * 10 9 8 12 12 N 1.40169 * 108.02886 * 179.97438 * 11 10 9 13 13 C 1.34906 * 107.41146 * 359.97438 * 12 11 10 14 14 O 1.21829 * 126.21423 * 179.97438 * 13 12 11 15 15 N 1.34787 * 107.57436 * 359.73153 * 13 12 11 16 16 N 1.46496 * 109.46995 * 239.99855 * 2 1 3 17 17 C 1.34779 * 119.99965 * 85.00573 * 16 2 1 18 18 O 1.21276 * 120.00091 * 359.97438 * 17 16 2 19 19 C 1.50698 * 119.99670 * 179.97438 * 17 16 2 20 Xx 1.81008 * 109.46889 * 179.97438 * 19 17 16 21 20 F 6.49537 * 100.95711 * 283.31634 * 2 1 3 22 21 F 1.61000 * 89.99602 * 45.00153 * 20 19 17 23 22 F 1.60998 * 90.00047 * 225.00171 * 20 19 17 24 23 F 1.61004 * 89.99733 * 134.99962 * 20 19 17 25 24 F 1.61005 * 89.99916 * 315.00018 * 20 19 17 26 25 H 1.09001 * 109.47002 * 59.99846 * 1 2 3 27 26 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47050 * 300.00112 * 1 2 3 29 28 H 1.08997 * 109.47756 * 294.99575 * 4 2 1 30 29 H 1.09001 * 109.47317 * 55.00458 * 4 2 1 31 30 H 0.97002 * 120.00414 * 359.97438 * 5 4 2 32 31 H 1.08999 * 109.47131 * 300.00410 * 8 6 5 33 32 H 1.09005 * 109.46978 * 60.00111 * 8 6 5 34 33 H 0.97007 * 126.29678 * 179.97438 * 12 11 10 35 34 H 0.97003 * 119.99991 * 264.99646 * 16 2 1 36 35 H 1.08999 * 109.47222 * 299.99529 * 19 17 16 37 36 H 1.09005 * 109.47434 * 60.00122 * 19 17 16 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 2.0399 -0.7212 1.2493 5 7 3.5000 -0.8264 1.1907 6 6 4.1729 -1.4292 2.1908 7 8 3.5697 -1.8850 3.1392 8 6 5.6748 -1.5379 2.1302 9 16 6.2781 -2.3910 3.6082 10 6 8.0099 -2.3781 3.2834 11 7 8.5819 -1.8601 2.2350 12 7 9.9647 -2.0557 2.3541 13 6 10.1816 -2.7087 3.5145 14 8 11.2640 -3.0521 3.9558 15 7 8.9837 -2.9075 4.0996 16 7 2.0184 -0.6906 -1.1961 17 6 2.1472 -0.0183 -2.3571 18 8 1.8584 1.1584 -2.4117 19 6 2.6500 -0.7286 -3.5874 20 9 2.7647 1.4688 -6.2055 21 9 3.3898 1.5376 -4.0177 22 9 2.0306 -0.6692 -5.9286 23 9 4.1688 -0.1178 -5.3730 24 9 1.2516 0.9863 -4.5733 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5139 0.8900 28 1 1.7517 -0.1583 2.1370 29 1 1.6053 -1.7198 1.2952 30 1 3.9824 -0.4629 0.4317 31 1 5.9628 -2.1007 1.2424 32 1 6.1098 -0.5395 2.0845 33 1 10.6414 -1.7734 1.7189 34 1 2.2491 -1.6318 -1.1525 35 1 3.6493 -1.1204 -3.3977 36 1 1.9777 -1.5509 -3.8325 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300025009934.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:16:51 Heat of formation + Delta-G solvation = 239.930039 kcal Electronic energy + Delta-G solvation = -32552.496938 eV Core-core repulsion = 26628.595594 eV Total energy + Delta-G solvation = -5923.901344 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 16.06 seconds Orbital eigenvalues (eV) -44.24883 -44.08867 -43.87321 -43.78869 -43.17939 -41.57975 -41.52891 -40.60955 -37.74611 -37.32442 -35.13242 -33.23346 -32.28872 -31.36082 -30.09004 -29.84145 -26.92453 -23.36793 -22.97598 -21.99038 -21.92615 -21.42695 -19.14120 -18.70953 -18.05345 -17.79506 -17.38928 -17.21687 -16.74212 -16.52260 -16.28028 -15.79388 -15.63197 -15.10804 -15.02934 -14.94196 -14.65567 -14.50827 -14.45714 -14.28040 -14.06273 -14.00131 -13.88306 -13.83592 -13.68692 -13.59307 -13.55810 -13.40692 -13.37330 -13.32279 -13.12887 -12.98930 -12.97484 -12.17791 -12.10244 -11.64044 -11.55242 -11.52784 -11.15381 -11.04214 -10.83304 -10.69591 -10.60013 -10.20305 -10.20001 -8.91813 -8.35182 -4.99522 -4.52644 -2.81801 0.36596 0.85001 1.11404 1.25893 1.50076 1.55462 2.09839 2.67049 2.82180 2.88547 3.10964 3.18474 3.49197 3.69425 4.01675 4.12671 4.20611 4.45070 4.50717 4.64097 4.78572 4.81182 4.91436 5.14146 5.26495 5.36430 5.37269 5.89456 5.97115 6.35477 6.40365 6.59337 7.09940 7.74311 7.92436 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.011045 B = 0.002217 C = 0.001905 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2534.383864 B =12628.112929 C =14691.741328 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C 0.146 3.854 3 H 0.094 0.906 4 C 0.115 3.885 5 N -0.710 5.710 6 C 0.547 3.453 7 O -0.555 6.555 8 C -0.146 4.146 9 S 0.055 5.945 10 C 0.190 3.810 11 N -0.374 5.374 12 N -0.576 5.576 13 C 0.555 3.445 14 O -0.688 6.688 15 N -0.693 5.693 16 N -0.685 5.685 17 C 0.468 3.532 18 O -0.503 6.503 19 C 0.371 3.629 20 F -0.244 7.244 21 F -0.129 7.129 22 F -0.190 7.190 23 F -0.190 7.190 24 F -0.130 7.130 25 H 0.054 0.946 26 H 0.084 0.916 27 H 0.080 0.920 28 H 0.087 0.913 29 H 0.097 0.903 30 H 0.417 0.583 31 H 0.139 0.861 32 H 0.127 0.873 33 H 0.420 0.580 34 H 0.433 0.567 35 H 0.246 0.754 36 H 0.250 0.750 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -27.322 1.636 -14.788 31.110 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 -0.221 4.221 2 C 0.043 3.957 3 H 0.112 0.888 4 C -0.009 4.009 5 N -0.365 5.365 6 C 0.331 3.669 7 O -0.433 6.433 8 C -0.298 4.298 9 S 0.280 5.720 10 C -0.201 4.201 11 N -0.217 5.217 12 N -0.326 5.326 13 C 0.246 3.754 14 O -0.576 6.576 15 N -0.467 5.467 16 N -0.342 5.342 17 C 0.252 3.748 18 O -0.379 6.379 19 C 0.328 3.672 20 F -0.244 7.244 21 F -0.128 7.128 22 F -0.189 7.189 23 F -0.189 7.189 24 F -0.128 7.128 25 H 0.073 0.927 26 H 0.103 0.897 27 H 0.099 0.901 28 H 0.105 0.895 29 H 0.115 0.885 30 H 0.254 0.746 31 H 0.157 0.843 32 H 0.145 0.855 33 H 0.263 0.737 34 H 0.274 0.726 35 H 0.263 0.737 36 H 0.266 0.734 Dipole moment (debyes) X Y Z Total from point charges -28.198 1.584 -12.992 31.087 hybrid contribution 2.356 1.120 -2.233 3.434 sum -25.842 2.704 -15.225 30.115 Atomic orbital electron populations 1.22126 0.92319 1.04296 1.03384 1.21340 0.95896 0.97448 0.81033 0.88820 1.21846 0.78803 1.02919 0.97330 1.45642 1.07913 1.59497 1.23422 1.19480 0.87486 0.77458 0.82443 1.90779 1.69951 1.48460 1.34094 1.23638 0.96141 1.07307 1.02701 1.85771 0.85967 1.73247 1.27008 1.26845 1.01728 0.98226 0.93315 1.76819 0.88533 1.32555 1.23744 1.48436 1.05817 1.55688 1.22619 1.19716 0.89621 0.83596 0.82454 1.90640 1.28205 1.66167 1.72570 1.74241 0.97793 1.42200 1.32433 1.45767 1.66221 1.15691 1.06557 1.20618 0.80324 0.88709 0.85192 1.91080 1.47412 1.16536 1.82837 1.32625 1.15473 0.64028 0.55031 2.00000 1.91073 1.66488 1.66818 1.99920 1.96194 1.75237 1.41420 1.99919 1.98746 1.37167 1.83022 1.99919 1.77461 1.51086 1.90420 1.99920 1.80655 1.81934 1.50310 0.92661 0.89683 0.90085 0.89456 0.88516 0.74571 0.84303 0.85524 0.73695 0.72631 0.73737 0.73402 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 326. 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 -0.01 9.48 71.98 0.68 0.68 16 2 C 0.15 -0.09 2.73 44.99 0.12 0.03 16 3 H 0.09 0.33 7.58 -2.39 -0.02 0.32 16 4 C 0.11 0.23 5.23 86.38 0.45 0.69 16 5 N -0.71 -3.91 5.39 -463.05 -2.49 -6.41 16 6 C 0.55 9.21 7.85 87.66 0.69 9.90 16 7 O -0.55 -14.03 15.86 -3.05 -0.05 -14.08 16 8 C -0.15 -3.17 5.67 71.24 0.40 -2.77 16 9 S 0.06 2.01 21.45 -56.49 -1.21 0.79 16 10 C 0.19 9.35 8.33 179.50 1.49 10.85 16 11 N -0.37 -17.46 11.98 -56.73 -0.68 -18.14 16 12 N -0.58 -29.72 7.39 -184.36 -1.36 -31.08 16 13 C 0.55 34.64 9.41 179.01 1.68 36.32 16 14 O -0.69 -47.33 18.06 -4.76 -0.09 -47.42 16 15 N -0.69 -41.96 11.63 -323.75 -3.77 -45.73 16 16 N -0.69 4.28 4.52 -442.54 -2.00 2.28 16 17 C 0.47 0.09 7.12 87.66 0.62 0.71 16 18 O -0.50 -6.84 12.13 -3.02 -0.04 -6.88 16 19 C 0.37 -1.83 5.47 71.24 0.39 -1.44 16 20 F -0.24 -8.55 16.66 44.97 0.75 -7.80 16 21 F -0.13 -3.09 13.71 44.97 0.62 -2.47 16 22 F -0.19 -3.60 15.88 44.97 0.71 -2.88 16 23 F -0.19 -3.85 15.87 44.97 0.71 -3.14 16 24 F -0.13 -2.96 13.71 44.97 0.62 -2.34 16 25 H 0.05 0.24 8.14 -2.39 -0.02 0.22 16 26 H 0.08 -0.26 8.14 -2.39 -0.02 -0.28 16 27 H 0.08 0.04 8.14 -2.39 -0.02 0.02 16 28 H 0.09 0.45 8.14 -2.39 -0.02 0.43 16 29 H 0.10 0.05 8.14 -2.39 -0.02 0.03 16 30 H 0.42 0.21 8.14 -92.71 -0.75 -0.55 16 31 H 0.14 2.47 8.14 -2.40 -0.02 2.46 16 32 H 0.13 2.63 8.14 -2.39 -0.02 2.61 16 33 H 0.42 18.60 8.96 -213.27 -1.91 16.69 16 34 H 0.43 -6.20 8.60 -92.71 -0.80 -7.00 16 35 H 0.25 -4.00 7.65 -2.39 -0.02 -4.02 16 36 H 0.25 -4.33 7.65 -2.38 -0.02 -4.35 16 Total: -1.00 -118.34 351.10 -5.39 -123.73 By element: Atomic # 1 Polarization: 10.24 SS G_CDS: -3.65 Total: 6.58 kcal Atomic # 6 Polarization: 48.43 SS G_CDS: 6.54 Total: 54.97 kcal Atomic # 7 Polarization: -88.78 SS G_CDS: -10.30 Total: -99.08 kcal Atomic # 8 Polarization: -68.20 SS G_CDS: -0.17 Total: -68.37 kcal Atomic # 9 Polarization: -22.04 SS G_CDS: 3.41 Total: -18.63 kcal Atomic # 16 Polarization: 2.01 SS G_CDS: -1.21 Total: 0.79 kcal Total: -118.34 -5.39 -123.73 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. REAL300025009934.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 363.661 kcal (2) G-P(sol) polarization free energy of solvation -118.344 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 245.317 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.387 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.731 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.930 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.07 seconds