Wall clock time and date at job start Thu Jan 16 2020 19:49:22 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 1.08994 * 109.87277 * 2 1 4 4 C 1.54331 * 109.88023 * 238.98113 * 2 1 3 5 5 H 1.09002 * 110.71925 * 336.75849 * 4 2 1 6 6 N 1.46501 * 110.71448 * 99.84746 * 4 2 1 7 7 C 1.34773 * 119.99613 * 204.99552 * 6 4 2 8 8 O 1.21590 * 120.00459 * 0.02562 * 7 6 4 9 9 C 1.47514 * 119.99929 * 179.97438 * 7 6 4 10 10 N 1.31170 * 122.57986 * 0.29903 * 9 7 6 11 11 S 1.56197 * 108.93914 * 179.97438 * 10 9 7 12 12 N 1.69342 * 97.39746 * 0.02562 * 11 10 9 13 13 C 1.30923 * 106.30015 * 359.74860 * 12 11 10 14 14 O 1.35797 * 123.74302 * 179.97438 * 13 12 11 15 15 C 1.55151 * 102.94039 * 218.38985 * 4 2 1 16 16 C 1.54911 * 101.58468 * 35.50377 * 15 4 2 17 17 N 1.47019 * 109.88115 * 121.01647 * 2 1 3 18 18 C 1.34779 * 125.82529 * 298.39498 * 17 2 1 19 19 O 1.21279 * 119.99469 * 359.87998 * 18 17 2 20 20 C 1.50696 * 120.00031 * 179.87166 * 18 17 2 21 Xx 1.81007 * 109.47023 * 180.02562 * 20 18 17 22 21 F 6.59551 * 89.74304 * 88.49154 * 2 1 3 23 22 F 1.61005 * 89.99697 * 135.00136 * 21 20 18 24 23 F 1.61001 * 90.00059 * 315.00553 * 21 20 18 25 24 F 1.60996 * 90.00038 * 225.00594 * 21 20 18 26 25 F 1.61001 * 89.99586 * 45.00311 * 21 20 18 27 26 H 1.09001 * 109.47002 * 300.69946 * 1 2 3 28 27 H 1.08993 * 109.46955 * 60.70383 * 1 2 3 29 28 H 1.09000 * 109.47050 * 180.70212 * 1 2 3 30 29 H 0.97000 * 120.00314 * 25.00174 * 6 4 2 31 30 H 1.09003 * 110.99905 * 153.58240 * 15 4 2 32 31 H 1.09005 * 111.00526 * 277.42749 * 15 4 2 33 32 H 1.08996 * 110.36540 * 81.82469 * 16 15 4 34 33 H 1.08993 * 110.36566 * 204.15165 * 16 15 4 35 34 H 1.08993 * 109.47495 * 300.00258 * 20 18 17 36 35 H 1.08999 * 109.46809 * 60.01244 * 20 18 17 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 1.9006 1.0250 0.0000 4 6 2.0549 -0.7479 -1.2438 5 1 1.3051 -1.4437 -1.6203 6 7 2.4515 0.1991 -2.2889 7 6 2.4532 -0.1849 -3.5807 8 8 2.1252 -1.3171 -3.8789 9 6 2.8520 0.7687 -4.6331 10 7 3.2193 1.9998 -4.3684 11 16 3.5715 2.7228 -5.7074 12 7 3.2527 1.4244 -6.7467 13 6 2.8724 0.4293 -5.9856 14 8 2.5272 -0.7949 -6.4611 15 6 3.2876 -1.5133 -0.6945 16 6 2.8145 -1.8805 0.7342 17 7 2.0300 -0.7124 1.1849 18 6 1.8096 -0.3619 2.4675 19 8 1.1477 0.6220 2.7220 20 6 2.3854 -1.1925 3.5852 21 9 1.5005 0.1736 6.5932 22 9 1.5393 -1.9340 5.7306 23 9 2.2937 0.9942 4.6237 24 9 3.4251 -0.6582 5.7070 25 9 0.4080 -0.2815 4.6473 26 1 -0.3633 0.5247 0.8837 27 1 -0.3633 0.5028 -0.8962 28 1 -0.3633 -1.0276 0.0126 29 1 2.7129 1.1024 -2.0510 30 1 3.4851 -2.4093 -1.2830 31 1 4.1654 -0.8680 -0.6616 32 1 2.1886 -2.7724 0.7090 33 1 3.6716 -2.0358 1.3894 34 1 1.9974 -2.2090 3.5197 35 1 3.4719 -1.2121 3.5008 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033540465.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:49:22 Heat of formation + Delta-G solvation = 238.043415 kcal Electronic energy + Delta-G solvation = -33221.041814 eV Core-core repulsion = 27389.796049 eV Total energy + Delta-G solvation = -5831.245765 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 26.04 seconds Orbital eigenvalues (eV) -44.27372 -44.02974 -44.02176 -43.85545 -43.33319 -41.89853 -41.13569 -39.66624 -38.59241 -35.63710 -34.65884 -33.07335 -32.38352 -32.03754 -29.99366 -27.75198 -26.17454 -24.11721 -22.96108 -21.88050 -20.98635 -20.30027 -19.56267 -18.71781 -18.42626 -17.87959 -17.13048 -16.79998 -16.58365 -15.78186 -15.58398 -15.26122 -15.07384 -14.98847 -14.90824 -14.70983 -14.65653 -14.46794 -14.29794 -14.09294 -14.04843 -13.84741 -13.74248 -13.67940 -13.57291 -13.46018 -13.42311 -13.40484 -13.27464 -13.07941 -12.70501 -12.57938 -12.38464 -12.30722 -12.11127 -11.87215 -11.71597 -11.41081 -11.33004 -11.22321 -10.99936 -10.57191 -10.17565 -10.03936 -9.86455 -8.56743 -5.05496 -4.60738 -2.89026 -0.41700 0.76410 0.93629 0.97650 1.31963 1.56985 2.09493 2.47032 2.51732 3.00750 3.12378 3.23528 3.47528 3.84881 3.86793 3.99058 4.12675 4.14972 4.26363 4.40716 4.55376 4.63298 4.68315 4.84537 4.93972 5.06932 5.10942 5.17318 5.44126 5.91805 6.18874 6.48004 6.52472 7.10672 7.21414 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.022823 B = 0.002236 C = 0.002167 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1226.546132 B =12520.238396 C =12918.330652 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.162 4.162 2 C 0.147 3.853 3 H 0.087 0.913 4 C 0.133 3.867 5 H 0.099 0.901 6 N -0.697 5.697 7 C 0.612 3.388 8 O -0.544 6.544 9 C -0.083 4.083 10 N -0.472 5.472 11 S 0.508 5.492 12 N -0.644 5.644 13 C 0.355 3.645 14 O -0.729 6.729 15 C -0.145 4.145 16 C 0.080 3.920 17 N -0.594 5.594 18 C 0.474 3.526 19 O -0.505 6.505 20 C 0.377 3.623 21 F -0.224 7.224 22 F -0.179 7.179 23 F -0.133 7.133 24 F -0.178 7.178 25 F -0.133 7.133 26 H 0.062 0.938 27 H 0.062 0.938 28 H 0.073 0.927 29 H 0.414 0.586 30 H 0.094 0.906 31 H 0.091 0.909 32 H 0.120 0.880 33 H 0.142 0.858 34 H 0.247 0.753 35 H 0.246 0.754 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.145 -4.444 20.735 21.608 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 0.043 3.957 3 H 0.105 0.895 4 C 0.027 3.973 5 H 0.117 0.883 6 N -0.351 5.351 7 C 0.393 3.607 8 O -0.419 6.419 9 C -0.272 4.272 10 N -0.322 5.322 11 S 0.548 5.452 12 N -0.518 5.518 13 C 0.139 3.861 14 O -0.642 6.642 15 C -0.184 4.184 16 C -0.040 4.040 17 N -0.330 5.330 18 C 0.259 3.741 19 O -0.378 6.378 20 C 0.334 3.666 21 F -0.224 7.224 22 F -0.178 7.178 23 F -0.132 7.132 24 F -0.177 7.177 25 F -0.132 7.132 26 H 0.081 0.919 27 H 0.081 0.919 28 H 0.092 0.908 29 H 0.251 0.749 30 H 0.112 0.888 31 H 0.109 0.891 32 H 0.138 0.862 33 H 0.160 0.840 34 H 0.263 0.737 35 H 0.263 0.737 Dipole moment (debyes) X Y Z Total from point charges 3.992 -3.392 20.068 20.740 hybrid contribution -0.836 -0.448 0.494 1.069 sum 3.156 -3.839 20.561 21.154 Atomic orbital electron populations 1.22119 0.93783 1.03406 1.02707 1.21601 0.95057 0.96549 0.82465 0.89495 1.22123 0.98660 0.91008 0.85464 0.88259 1.45508 1.68885 1.16805 1.03872 1.16762 0.76928 0.85089 0.81873 1.90785 1.48244 1.20541 1.82352 1.22615 1.15454 0.92498 0.96606 1.71971 1.15191 1.10220 1.34771 1.81072 1.55711 1.22692 0.85743 1.77104 1.40735 1.05864 1.28066 1.21193 0.85949 0.90968 0.87999 1.93853 1.68755 1.18818 1.82743 1.23253 0.97368 1.01975 0.95820 1.23251 0.97263 0.87687 0.95789 1.48347 1.52860 1.30164 1.01638 1.20141 0.83637 0.87352 0.82961 1.91100 1.37960 1.26743 1.82036 1.32794 1.05031 0.89516 0.39299 2.00000 1.45819 1.76683 1.99873 1.99919 1.72498 1.48326 1.97071 1.99910 1.54834 1.66822 1.91586 1.99919 1.25656 1.95608 1.96546 1.99911 1.38332 1.81458 1.93471 0.91919 0.91870 0.90763 0.74857 0.88775 0.89069 0.86183 0.84004 0.73674 0.73730 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 529. 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 -2.71 9.10 71.98 0.66 -2.05 16 2 C 0.15 2.03 3.21 45.35 0.15 2.17 16 3 H 0.09 1.36 7.72 -2.39 -0.02 1.34 16 4 C 0.13 2.41 2.84 46.18 0.13 2.54 16 5 H 0.10 2.18 7.25 -2.39 -0.02 2.16 16 6 N -0.70 -19.11 5.18 -440.09 -2.28 -21.39 16 7 C 0.61 25.97 7.81 86.69 0.68 26.65 16 8 O -0.54 -27.50 15.36 13.49 0.21 -27.29 16 9 C -0.08 -4.01 6.69 41.98 0.28 -3.73 16 10 N -0.47 -18.97 10.83 -77.88 -0.84 -19.81 16 11 S 0.51 20.00 24.20 -56.49 -1.37 18.63 16 12 N -0.64 -35.41 12.18 -177.20 -2.16 -37.56 16 13 C 0.36 21.49 8.19 85.12 0.70 22.19 16 14 O -0.73 -52.91 17.64 -73.78 -1.30 -54.21 16 15 C -0.15 -1.40 6.77 31.98 0.22 -1.19 16 16 C 0.08 -0.14 6.70 86.79 0.58 0.45 16 17 N -0.59 -3.45 3.07 -787.24 -2.42 -5.87 16 18 C 0.47 4.07 6.97 87.66 0.61 4.68 16 19 O -0.51 -10.78 11.53 -3.03 -0.03 -10.81 16 20 C 0.38 -0.05 4.48 71.23 0.32 0.27 16 21 F -0.22 -7.88 16.66 44.97 0.75 -7.13 16 22 F -0.18 -3.57 15.88 44.97 0.71 -2.85 16 23 F -0.13 -3.54 13.71 44.97 0.62 -2.92 16 24 F -0.18 -3.55 15.87 44.97 0.71 -2.84 16 25 F -0.13 -3.53 13.71 44.97 0.62 -2.91 16 26 H 0.06 1.23 6.91 -2.39 -0.02 1.22 16 27 H 0.06 1.23 8.14 -2.39 -0.02 1.21 16 28 H 0.07 1.06 8.14 -2.39 -0.02 1.04 16 29 H 0.41 10.04 7.86 -92.71 -0.73 9.31 16 30 H 0.09 1.15 8.14 -2.39 -0.02 1.13 16 31 H 0.09 0.87 8.14 -2.38 -0.02 0.85 16 32 H 0.12 -0.69 8.14 -2.39 -0.02 -0.71 16 33 H 0.14 -1.75 7.48 -2.39 -0.02 -1.76 16 34 H 0.25 -3.08 7.65 -2.39 -0.02 -3.10 16 35 H 0.25 -3.11 7.35 -2.39 -0.02 -3.13 16 Total: -1.00 -112.03 331.51 -3.40 -115.43 By element: Atomic # 1 Polarization: 10.49 SS G_CDS: -0.93 Total: 9.56 kcal Atomic # 6 Polarization: 47.66 SS G_CDS: 4.31 Total: 51.98 kcal Atomic # 7 Polarization: -76.94 SS G_CDS: -7.70 Total: -84.64 kcal Atomic # 8 Polarization: -91.18 SS G_CDS: -1.13 Total: -92.31 kcal Atomic # 9 Polarization: -22.06 SS G_CDS: 3.41 Total: -18.65 kcal Atomic # 16 Polarization: 20.00 SS G_CDS: -1.37 Total: 18.63 kcal Total: -112.03 -3.40 -115.43 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. REAL300033540465.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 353.476 kcal (2) G-P(sol) polarization free energy of solvation -112.029 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 241.447 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.403 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.432 kcal (6) G-S(sol) free energy of system = (1) + (5) 238.043 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.04 seconds