Wall clock time and date at job start Mon Jan 13 2020 20:36:40 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 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 H 1.09002 * 110.63989 * 305.70981 * 5 4 2 7 7 C 1.55162 * 110.71684 * 68.84461 * 5 4 2 8 8 C 1.54909 * 101.58198 * 153.86660 * 7 5 4 9 9 N 1.47419 * 104.83020 * 322.99432 * 8 7 5 10 10 S 1.65610 * 125.64627 * 204.16419 * 9 8 7 11 11 O 1.42102 * 106.40199 * 203.51423 * 10 9 8 12 12 O 1.42103 * 106.39625 * 336.43262 * 10 9 8 13 13 C 1.76200 * 107.21720 * 89.97135 * 10 9 8 14 14 C 1.38228 * 120.00124 * 270.27260 * 13 10 9 15 15 C 1.38233 * 120.00257 * 180.02562 * 14 13 10 16 16 C 1.38239 * 119.99652 * 359.97438 * 15 14 13 17 Xx 1.81001 * 119.99895 * 179.97438 * 16 15 14 18 17 F 9.91382 * 130.25020 * 256.73300 * 4 1 2 19 18 F 1.60996 * 90.00236 * 134.99555 * 17 16 15 20 19 F 1.61005 * 89.99825 * 314.99934 * 17 16 15 21 20 F 1.61002 * 89.99864 * 224.99939 * 17 16 15 22 21 F 1.61002 * 89.99917 * 44.99486 * 17 16 15 23 22 C 1.38234 * 119.99930 * 359.95147 * 16 15 14 24 23 C 1.38234 * 119.99488 * 90.00081 * 13 10 9 25 24 C 1.47318 * 108.74055 * 24.27950 * 9 8 7 26 25 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 27 26 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 28 27 H 1.09000 * 111.00125 * 271.94151 * 7 5 4 29 28 H 1.09000 * 111.00276 * 35.78920 * 7 5 4 30 29 H 1.08999 * 110.36242 * 81.82719 * 8 7 5 31 30 H 1.08996 * 110.36643 * 204.15289 * 8 7 5 32 31 H 1.08005 * 120.00217 * 359.97438 * 14 13 10 33 32 H 1.07996 * 120.00065 * 179.97438 * 15 14 13 34 33 H 1.08007 * 119.99617 * 180.02562 * 23 16 15 35 34 H 1.07998 * 120.00609 * 0.20810 * 24 13 10 36 35 H 1.08997 * 109.88810 * 239.52476 * 25 9 8 37 36 H 1.09002 * 109.88040 * 118.35988 * 25 9 8 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 1 0.2768 -2.3691 0.8403 7 6 0.2234 -2.5516 -1.3405 8 6 -0.1499 -4.0540 -1.3961 9 7 1.0072 -4.7523 -0.8071 10 16 1.4340 -6.3262 -1.0958 11 8 2.2044 -6.7446 0.0226 12 8 0.2514 -6.9915 -1.5178 13 6 2.5251 -6.3253 -2.4793 14 6 2.0174 -6.4376 -3.7601 15 6 2.8734 -6.4374 -4.8455 16 6 4.2372 -6.3244 -4.6501 17 9 6.3573 -6.3218 -7.3349 18 9 6.1637 -5.0839 -5.4364 19 9 4.5526 -7.5660 -6.7061 20 9 6.3324 -7.3506 -5.3024 21 9 4.3839 -5.2993 -6.8400 22 6 4.7448 -6.2106 -3.3694 23 6 3.8885 -6.2066 -2.2842 24 6 1.7200 -3.8196 0.0831 25 1 2.5995 -1.3670 -0.8835 26 1 2.5994 -1.3585 0.8964 27 1 -0.6700 -1.9272 -1.3284 28 1 0.8764 -2.2803 -2.1700 29 1 -1.0473 -4.2439 -0.8073 30 1 -0.2984 -4.3701 -2.4285 31 1 0.9519 -6.5263 -3.9127 32 1 2.4767 -6.5256 -5.8461 33 1 5.8104 -6.1219 -3.2168 34 1 4.2851 -6.1178 -1.2836 35 1 2.7478 -3.6944 -0.2574 36 1 1.7094 -4.2007 1.1042 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. 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 REAL300008294188.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 20:36:40 Heat of formation + Delta-G solvation = 208.071375 kcal Electronic energy + Delta-G solvation = -33307.401860 eV Core-core repulsion = 27507.989570 eV Total energy + Delta-G solvation = -5799.412290 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 6.54 seconds Orbital eigenvalues (eV) -43.65547 -43.61467 -42.97151 -42.76728 -42.64197 -40.58536 -38.75029 -37.77887 -36.78969 -36.36638 -32.61116 -32.47142 -32.27653 -31.74590 -29.41302 -26.16392 -24.22445 -23.92809 -22.26586 -20.28712 -19.87360 -18.73942 -18.02513 -17.48792 -16.98739 -16.15024 -16.06425 -15.72506 -15.30707 -14.95993 -14.77143 -14.43958 -14.10658 -14.04795 -13.90928 -13.76712 -13.72034 -13.50771 -13.44113 -13.42191 -13.13687 -12.96937 -12.89718 -12.86997 -12.77577 -12.62216 -12.58514 -12.51046 -12.41867 -12.24776 -12.16296 -11.90796 -11.58328 -11.53427 -11.22219 -11.10729 -10.74946 -10.72520 -10.50419 -10.20501 -10.15573 -10.05217 -9.23852 -7.65356 -7.54611 -7.09126 -4.28180 -3.94638 -2.69790 -0.77299 -0.20682 -0.18549 1.91063 2.51067 3.09737 3.19048 3.26171 3.39944 3.81937 4.05172 4.29406 4.34245 4.58694 4.61582 4.63124 4.86630 5.00842 5.16896 5.20153 5.31447 5.45959 5.51819 5.62216 5.82994 5.96416 6.10745 6.16556 6.34915 6.50711 6.63420 6.87551 6.91114 7.01690 10.53775 10.90380 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011108 B = 0.003341 C = 0.002859 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2520.032432 B = 8379.502443 C = 9790.852703 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.694 6.694 2 C 0.491 3.509 3 O -0.705 6.705 4 C -0.178 4.178 5 C -0.068 4.068 6 H 0.088 0.912 7 C -0.115 4.115 8 C 0.117 3.883 9 N -1.002 6.002 10 S 2.708 3.292 11 O -0.937 6.937 12 O -0.938 6.938 13 C -0.676 4.676 14 C 0.033 3.967 15 C -0.130 4.130 16 C 0.410 3.590 17 F -0.003 7.003 18 F -0.114 7.114 19 F -0.184 7.184 20 F -0.239 7.239 21 F -0.218 7.218 22 C -0.129 4.129 23 C 0.034 3.966 24 C 0.115 3.885 25 H 0.059 0.941 26 H 0.061 0.939 27 H 0.101 0.899 28 H 0.067 0.933 29 H 0.078 0.922 30 H 0.071 0.929 31 H 0.190 0.810 32 H 0.188 0.812 33 H 0.188 0.812 34 H 0.191 0.809 35 H 0.066 0.934 36 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.201 -20.151 -6.019 21.273 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 -0.610 6.610 2 C 0.327 3.673 3 O -0.622 6.622 4 C -0.218 4.218 5 C -0.088 4.088 6 H 0.107 0.893 7 C -0.154 4.154 8 C -0.007 4.007 9 N -0.843 5.843 10 S 2.793 3.207 11 O -0.927 6.927 12 O -0.928 6.928 13 C -0.756 4.756 14 C 0.014 3.986 15 C -0.148 4.148 16 C 0.402 3.598 17 F -0.003 7.003 18 F -0.114 7.114 19 F -0.183 7.183 20 F -0.236 7.236 21 F -0.215 7.215 22 C -0.147 4.147 23 C 0.016 3.984 24 C -0.009 4.009 25 H 0.078 0.922 26 H 0.080 0.920 27 H 0.119 0.881 28 H 0.085 0.915 29 H 0.096 0.904 30 H 0.090 0.910 31 H 0.207 0.793 32 H 0.205 0.795 33 H 0.205 0.795 34 H 0.208 0.792 35 H 0.084 0.916 36 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges 2.776 -20.638 -5.614 21.567 hybrid contribution 1.732 -0.047 -1.811 2.506 sum 4.508 -20.685 -7.425 22.434 Atomic orbital electron populations 1.90593 1.17808 1.90517 1.62128 1.18196 0.86450 0.86228 0.76434 1.90643 1.74206 1.34679 1.62694 1.22681 0.98946 0.99296 1.00903 1.21892 0.97276 0.90842 0.98806 0.89342 1.22807 1.02447 0.92677 0.97472 1.22277 0.87308 0.93718 0.97440 1.58628 1.38238 1.30022 1.57454 1.01947 0.73436 0.72032 0.73239 1.93626 1.72131 1.79728 1.47237 1.93627 1.44643 1.71464 1.83057 1.32226 1.11359 1.12990 1.19037 1.21243 1.00497 0.90114 0.86700 1.21964 0.86980 1.01810 1.04024 1.27096 0.72433 1.01832 0.58443 1.99968 1.41615 1.79735 1.78994 1.99956 1.66474 1.66110 1.78813 1.99916 1.53238 1.82459 1.82657 1.99926 1.94674 1.32082 1.96939 1.99928 1.55953 1.98950 1.66674 1.22013 1.05839 1.01933 0.84886 1.21270 0.89324 0.89910 0.97902 1.22244 0.95606 0.90124 0.92911 0.92243 0.92033 0.88103 0.91476 0.90404 0.91024 0.79318 0.79454 0.79534 0.79173 0.91600 0.90648 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 129. 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 -0.69 -22.21 15.64 -20.23 -0.32 -22.53 16 2 C 0.49 14.86 7.86 36.00 0.28 15.15 16 3 O -0.71 -24.48 18.00 -20.23 -0.36 -24.84 16 4 C -0.18 -3.85 5.14 -27.88 -0.14 -4.00 16 5 C -0.07 -1.17 2.51 -88.78 -0.22 -1.39 16 6 H 0.09 1.65 7.97 -51.93 -0.41 1.24 16 7 C -0.12 -1.78 5.85 -24.58 -0.14 -1.93 16 8 C 0.12 1.29 6.98 -2.53 -0.02 1.27 16 9 N -1.00 -10.52 3.70 -111.21 -0.41 -10.93 16 10 S 2.71 24.39 5.94 -107.50 -0.64 23.75 16 11 O -0.94 -10.29 16.86 -57.17 -0.96 -11.25 16 12 O -0.94 -10.00 16.88 -57.17 -0.96 -10.96 16 13 C -0.68 -4.42 5.97 -39.59 -0.24 -4.66 16 14 C 0.03 0.18 9.52 -39.59 -0.38 -0.20 16 15 C -0.13 -0.86 8.62 -39.58 -0.34 -1.20 16 16 C 0.41 3.69 4.82 -39.58 -0.19 3.49 16 17 F 0.00 -0.05 16.67 2.25 0.04 -0.01 16 18 F -0.11 -1.59 15.30 2.25 0.03 -1.56 16 19 F -0.18 -2.62 15.32 2.25 0.03 -2.59 16 20 F -0.24 -3.45 15.32 2.25 0.03 -3.41 16 21 F -0.22 -3.19 15.31 2.25 0.03 -3.16 16 22 C -0.13 -0.86 8.62 -39.58 -0.34 -1.20 16 23 C 0.03 0.19 9.52 -39.58 -0.38 -0.18 16 24 C 0.12 1.42 6.61 -2.91 -0.02 1.40 16 25 H 0.06 1.19 8.06 -51.93 -0.42 0.78 16 26 H 0.06 1.24 8.14 -51.93 -0.42 0.82 16 27 H 0.10 1.82 7.35 -51.93 -0.38 1.44 16 28 H 0.07 1.02 7.98 -51.93 -0.41 0.60 16 29 H 0.08 0.83 8.14 -51.93 -0.42 0.40 16 30 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 31 H 0.19 0.53 7.62 -52.48 -0.40 0.13 16 32 H 0.19 1.02 7.40 -52.49 -0.39 0.63 16 33 H 0.19 1.00 7.40 -52.48 -0.39 0.62 16 34 H 0.19 0.63 7.62 -52.49 -0.40 0.23 16 35 H 0.07 0.69 7.81 -51.93 -0.41 0.28 16 36 H 0.08 0.86 8.14 -51.93 -0.42 0.44 16 LS Contribution 338.75 15.07 5.10 5.10 Total: -1.00 -42.27 338.75 -5.81 -48.08 By element: Atomic # 1 Polarization: 13.05 SS G_CDS: -5.30 Total: 7.75 kcal Atomic # 6 Polarization: 8.68 SS G_CDS: -2.13 Total: 6.56 kcal Atomic # 7 Polarization: -10.52 SS G_CDS: -0.41 Total: -10.93 kcal Atomic # 8 Polarization: -66.98 SS G_CDS: -2.61 Total: -69.59 kcal Atomic # 9 Polarization: -10.90 SS G_CDS: 0.18 Total: -10.73 kcal Atomic # 16 Polarization: 24.39 SS G_CDS: -0.64 Total: 23.75 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -42.27 -5.81 -48.08 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. REAL300008294188.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 256.150 kcal (2) G-P(sol) polarization free energy of solvation -42.270 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.880 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.808 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.079 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.071 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.54 seconds