Wall clock time and date at job start Thu Jan 16 2020 20:14:48 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 N 1.46499 * 109.47025 * 359.97438 * 4 2 1 6 6 S 1.65596 * 120.00448 * 265.00287 * 5 4 2 7 7 O 1.42098 * 106.40638 * 178.53774 * 6 5 4 8 8 O 1.42103 * 106.40394 * 311.46213 * 6 5 4 9 9 C 1.76200 * 107.21907 * 64.99791 * 6 5 4 10 10 C 1.38235 * 120.00381 * 270.27979 * 9 6 5 11 11 C 1.38233 * 120.00135 * 179.97438 * 10 9 6 12 12 C 1.38228 * 120.00283 * 359.97438 * 11 10 9 13 Xx 1.80996 * 120.00105 * 179.97438 * 12 11 10 14 13 F 7.63637 * 53.25531 * 67.29457 * 2 1 3 15 14 F 1.61000 * 90.00175 * 135.00250 * 13 12 11 16 15 F 1.61003 * 90.00188 * 314.99917 * 13 12 11 17 16 F 1.61001 * 89.99938 * 224.99978 * 13 12 11 18 17 F 1.61001 * 90.00062 * 44.99978 * 13 12 11 19 18 C 1.38233 * 120.00033 * 359.95625 * 12 11 10 20 19 C 1.38236 * 119.99994 * 89.99905 * 9 6 5 21 20 C 1.52997 * 109.47605 * 119.99662 * 4 2 1 22 21 C 1.53000 * 117.49746 * 356.38415 * 21 4 2 23 22 C 1.52996 * 60.00162 * 107.48587 * 22 21 4 24 23 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 25 24 H 0.97004 * 120.00021 * 85.00555 * 5 4 2 26 25 H 1.08005 * 119.99485 * 359.96934 * 10 9 6 27 26 H 1.08001 * 119.99312 * 179.97438 * 11 10 9 28 27 H 1.07999 * 120.00601 * 180.02562 * 19 12 11 29 28 H 1.08002 * 120.00030 * 0.20909 * 20 9 6 30 29 H 1.09001 * 115.55416 * 210.66766 * 21 4 2 31 30 H 1.09005 * 117.49453 * 214.98209 * 22 21 4 32 31 H 1.08995 * 117.49983 * 359.97438 * 22 21 4 33 32 H 1.08998 * 117.49562 * 252.50631 * 23 22 21 34 33 H 1.09002 * 117.49795 * 107.49178 * 23 22 21 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 7 1.0209 -2.4185 0.0120 6 16 0.5783 -3.1221 1.4442 7 8 -0.3674 -4.1319 1.1200 8 8 1.7826 -3.3835 2.1519 9 6 -0.2921 -1.9059 2.3758 10 6 0.3969 -1.0665 3.2312 11 6 -0.2860 -0.1120 3.9616 12 6 -1.6577 0.0035 3.8363 13 9 -3.3492 2.3619 5.6449 14 9 -3.3914 1.6576 3.4804 15 9 -1.7124 0.8481 6.1061 16 9 -3.6720 0.1605 5.1727 17 9 -1.4317 2.3453 4.4137 18 6 -2.3466 -0.8348 2.9799 19 6 -1.6633 -1.7872 2.2469 20 6 2.8524 -1.3920 -1.2427 21 6 2.7513 -0.2525 -2.2587 22 6 3.9934 -0.3812 -1.3748 23 1 2.5994 -1.3585 0.8964 24 1 0.6498 -2.7438 -0.8232 25 1 1.4687 -1.1566 3.3288 26 1 0.2524 0.5434 4.6301 27 1 -3.4183 -0.7443 2.8816 28 1 -2.2015 -2.4422 1.5778 29 1 3.0232 -2.3970 -1.6284 30 1 2.8552 -0.5080 -3.3133 31 1 2.0578 0.5588 -2.0377 32 1 4.1174 0.3457 -0.5722 33 1 4.9147 -0.7212 -1.8479 RHF calculation, no. of doubly occupied orbitals= 63 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300017294773.mol2 34 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 20:14:48 Heat of formation + Delta-G solvation = 235.194388 kcal Electronic energy + Delta-G solvation = -32223.434630 eV Core-core repulsion = 26580.736100 eV Total energy + Delta-G solvation = -5642.698529 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 38.97 seconds Orbital eigenvalues (eV) -42.83426 -42.71372 -42.57567 -42.50526 -42.21131 -39.99798 -38.66577 -37.28547 -35.94526 -35.68998 -33.95447 -32.29053 -32.02511 -31.70210 -26.39833 -23.67147 -23.37288 -21.81331 -21.07140 -19.65318 -18.40543 -18.24730 -17.31936 -16.47898 -16.01848 -15.57242 -15.23867 -15.03230 -14.45343 -14.39824 -14.20520 -14.17762 -13.74687 -13.60791 -13.21601 -13.05215 -12.93496 -12.85960 -12.72631 -12.59194 -12.53168 -12.43684 -12.24383 -12.20045 -12.17938 -12.17129 -12.05226 -12.02651 -11.94610 -11.40728 -10.93730 -10.79668 -10.70800 -10.34932 -10.28913 -10.09120 -9.86922 -9.84280 -9.62393 -9.61815 -7.94871 -7.78521 -7.20301 -3.74654 -3.25568 -2.26916 -0.15998 0.41337 0.45408 2.52842 3.00325 3.64324 3.69375 3.82370 3.99494 4.35515 4.44095 4.67898 4.84372 4.91608 4.93826 5.17537 5.20036 5.33744 5.46109 5.51052 5.59129 5.76265 5.78474 5.84882 6.18469 6.23778 6.47815 6.51041 6.80166 7.00381 7.27414 10.18178 10.55031 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.014926 B = 0.004426 C = 0.003839 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1875.457300 B = 6324.254173 C = 7292.355571 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.679 6.679 2 C 0.484 3.516 3 O -0.679 6.679 4 C 0.097 3.903 5 N -1.073 6.073 6 S 2.705 3.295 7 O -0.957 6.957 8 O -0.950 6.950 9 C -0.649 4.649 10 C 0.042 3.958 11 C -0.128 4.128 12 C 0.423 3.577 13 F -0.150 7.150 14 F -0.155 7.155 15 F -0.182 7.182 16 F -0.185 7.185 17 F -0.147 7.147 18 C -0.129 4.129 19 C 0.056 3.944 20 C -0.148 4.148 21 C -0.178 4.178 22 C -0.164 4.164 23 H 0.087 0.913 24 H 0.419 0.581 25 H 0.187 0.813 26 H 0.189 0.811 27 H 0.189 0.811 28 H 0.189 0.811 29 H 0.100 0.900 30 H 0.078 0.922 31 H 0.118 0.882 32 H 0.106 0.894 33 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.136 -9.482 1.253 9.632 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 -0.594 6.594 2 C 0.317 3.683 3 O -0.594 6.594 4 C -0.012 4.012 5 N -0.834 5.834 6 S 2.789 3.211 7 O -0.947 6.947 8 O -0.940 6.940 9 C -0.731 4.731 10 C 0.024 3.976 11 C -0.146 4.146 12 C 0.417 3.583 13 F -0.150 7.150 14 F -0.153 7.153 15 F -0.180 7.180 16 F -0.183 7.183 17 F -0.145 7.145 18 C -0.147 4.147 19 C 0.038 3.962 20 C -0.168 4.168 21 C -0.215 4.215 22 C -0.202 4.202 23 H 0.105 0.895 24 H 0.254 0.746 25 H 0.204 0.796 26 H 0.206 0.794 27 H 0.206 0.794 28 H 0.206 0.794 29 H 0.118 0.882 30 H 0.097 0.903 31 H 0.137 0.863 32 H 0.125 0.875 33 H 0.101 0.899 Dipole moment (debyes) X Y Z Total from point charges 1.165 -9.877 1.710 10.091 hybrid contribution -1.006 1.465 0.414 1.825 sum 0.159 -8.412 2.124 8.678 Atomic orbital electron populations 1.90648 1.17165 1.89940 1.61658 1.18430 0.86750 0.85963 0.77171 1.90703 1.73814 1.33164 1.61715 1.22180 0.90326 0.90589 0.98105 1.54876 1.57038 1.48985 1.22526 1.01791 0.73590 0.72624 0.73119 1.93590 1.63404 1.54207 1.83501 1.93613 1.44278 1.82908 1.73244 1.31803 1.06829 1.20656 1.13780 1.21134 1.00711 0.87186 0.88608 1.21902 0.88436 1.00782 1.03455 1.27189 0.79916 0.68789 0.82399 2.00000 1.98299 1.65735 1.50958 1.99923 1.98033 1.88186 1.29180 1.99919 1.96004 1.63203 1.58890 1.99918 1.92679 1.43639 1.82104 1.99924 1.81780 1.74057 1.58737 1.21924 1.05746 0.92692 0.94312 1.21041 0.91362 0.91667 0.92134 1.22037 1.01576 0.94837 0.98343 1.23274 1.02080 1.01597 0.94507 1.22887 0.91542 1.01991 1.03786 0.89492 0.74608 0.79617 0.79415 0.79418 0.79398 0.88221 0.90348 0.86343 0.87535 0.89912 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 942. 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 -0.68 -17.97 16.52 -20.23 -0.33 -18.31 16 2 C 0.48 12.02 6.16 36.00 0.22 12.24 16 3 O -0.68 -19.33 15.01 -20.23 -0.30 -19.64 16 4 C 0.10 1.85 3.17 -69.09 -0.22 1.63 16 5 N -1.07 -16.91 4.96 -5.89 -0.03 -16.94 16 6 S 2.70 38.54 5.72 -107.50 -0.61 37.93 16 7 O -0.96 -14.06 17.28 -57.17 -0.99 -15.05 16 8 O -0.95 -14.71 16.63 -57.17 -0.95 -15.67 16 9 C -0.65 -9.03 5.14 -39.58 -0.20 -9.23 16 10 C 0.04 0.56 9.52 -39.58 -0.38 0.19 16 11 C -0.13 -1.78 8.62 -39.59 -0.34 -2.12 16 12 C 0.42 6.63 4.82 -39.59 -0.19 6.44 16 13 F -0.15 -3.39 16.66 2.25 0.04 -3.36 16 14 F -0.15 -3.21 15.31 2.25 0.03 -3.17 16 15 F -0.18 -3.50 15.31 2.25 0.03 -3.47 16 16 F -0.19 -3.53 15.30 2.25 0.03 -3.49 16 17 F -0.15 -3.10 15.32 2.25 0.03 -3.06 16 18 C -0.13 -1.70 8.62 -39.58 -0.34 -2.04 16 19 C 0.06 0.70 9.52 -39.58 -0.38 0.33 16 20 C -0.15 -2.55 5.93 -90.62 -0.54 -3.09 16 21 C -0.18 -3.26 9.50 -26.73 -0.25 -3.52 16 22 C -0.16 -2.78 9.81 -26.73 -0.26 -3.05 16 23 H 0.09 1.57 7.50 -51.93 -0.39 1.18 16 24 H 0.42 5.81 8.84 -34.46 -0.30 5.51 16 25 H 0.19 2.03 7.62 -52.48 -0.40 1.63 16 26 H 0.19 2.28 7.40 -52.49 -0.39 1.89 16 27 H 0.19 2.08 7.40 -52.49 -0.39 1.69 16 28 H 0.19 1.75 7.62 -52.49 -0.40 1.35 16 29 H 0.10 1.45 8.14 -51.93 -0.42 1.02 16 30 H 0.08 1.21 8.14 -51.93 -0.42 0.79 16 31 H 0.12 2.70 5.61 -51.93 -0.29 2.41 16 32 H 0.11 2.02 7.38 -51.93 -0.38 1.64 16 33 H 0.08 1.14 8.14 -51.93 -0.42 0.72 16 LS Contribution 318.64 15.07 4.80 4.80 Total: -1.00 -36.48 318.64 -5.34 -41.82 By element: Atomic # 1 Polarization: 24.05 SS G_CDS: -4.21 Total: 19.84 kcal Atomic # 6 Polarization: 0.65 SS G_CDS: -2.88 Total: -2.23 kcal Atomic # 7 Polarization: -16.91 SS G_CDS: -0.03 Total: -16.94 kcal Atomic # 8 Polarization: -66.08 SS G_CDS: -2.58 Total: -68.66 kcal Atomic # 9 Polarization: -16.73 SS G_CDS: 0.18 Total: -16.56 kcal Atomic # 16 Polarization: 38.54 SS G_CDS: -0.61 Total: 37.93 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -36.48 -5.34 -41.82 kcal The number of atoms in the molecule is 33 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. REAL300017294773.mol2 34 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 277.014 kcal (2) G-P(sol) polarization free energy of solvation -36.481 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 240.533 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.339 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.820 kcal (6) G-S(sol) free energy of system = (1) + (5) 235.194 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.97 seconds