Wall clock time and date at job start Mon Jan 13 2020 22:03:09 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 H 1.09002 * 109.50193 * 19.99504 * 4 2 1 6 6 C 1.53049 * 109.49650 * 259.93662 * 4 2 1 7 7 C 1.53036 * 109.53690 * 178.68296 * 6 4 2 8 8 C 1.53185 * 109.31760 * 61.36376 * 7 6 4 9 9 N 1.46925 * 108.77456 * 305.36367 * 8 7 6 10 10 S 1.65608 * 120.63273 * 233.60989 * 9 8 7 11 11 O 1.42096 * 106.40001 * 203.53968 * 10 9 8 12 12 O 1.42096 * 106.39676 * 336.45879 * 10 9 8 13 13 C 1.76198 * 107.21724 * 89.99922 * 10 9 8 14 14 C 1.38214 * 119.99643 * 270.27403 * 13 10 9 15 15 C 1.38258 * 119.99534 * 180.02562 * 14 13 10 16 16 C 1.38216 * 120.00167 * 359.97068 * 15 14 13 17 17 C 1.38254 * 120.00054 * 359.97438 * 16 15 14 18 Xx 1.80998 * 120.00112 * 179.97438 * 17 16 15 19 18 F 7.44536 * 67.10330 * 231.63077 * 2 1 3 20 19 F 1.61001 * 90.00009 * 315.00265 * 18 17 16 21 20 F 1.60997 * 89.99699 * 134.99884 * 18 17 16 22 21 F 1.61005 * 89.99816 * 45.00252 * 18 17 16 23 22 F 1.60992 * 90.00260 * 225.00069 * 18 17 16 24 23 C 1.38216 * 119.99866 * 359.81476 * 17 16 15 25 24 C 1.46937 * 118.76624 * 53.58656 * 9 8 7 26 25 H 1.09000 * 109.45299 * 298.70095 * 6 4 2 27 26 H 1.08991 * 109.46026 * 58.65661 * 6 4 2 28 27 H 1.09000 * 109.49567 * 181.31400 * 7 6 4 29 28 H 1.09003 * 109.49688 * 301.40527 * 7 6 4 30 29 H 1.09004 * 109.59259 * 65.14704 * 8 7 6 31 30 H 1.09000 * 109.59135 * 185.57892 * 8 7 6 32 31 H 1.07999 * 120.00189 * 359.97438 * 14 13 10 33 32 H 1.08001 * 119.99759 * 179.97438 * 15 14 13 34 33 H 1.08005 * 119.99793 * 179.97438 * 16 15 14 35 34 H 1.07997 * 120.00068 * 180.02562 * 24 17 16 36 35 H 1.08992 * 109.58835 * 186.60423 * 25 9 8 37 36 H 1.09005 * 109.58608 * 66.17627 * 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 1 1.3186 -2.1046 -0.3414 6 6 2.4466 -1.6146 1.4281 7 6 3.1836 -2.9557 1.4414 8 6 4.4123 -2.8677 0.5309 9 7 3.9815 -2.4292 -0.8036 10 16 4.3829 -3.3056 -2.1502 11 8 4.3326 -2.4027 -3.2462 12 8 5.5430 -4.0529 -1.8114 13 6 3.0944 -4.4785 -2.4122 14 6 3.1660 -5.7268 -1.8232 15 6 2.1552 -6.6473 -2.0293 16 6 1.0729 -6.3190 -2.8238 17 6 1.0007 -5.0699 -3.4120 18 9 -1.6775 -4.2574 -5.3774 19 9 -0.3120 -6.0703 -5.1851 20 9 -0.5205 -3.2102 -3.7206 21 9 -1.4125 -5.2734 -3.3580 22 9 0.5799 -4.0070 -5.5477 23 6 2.0091 -4.1481 -3.2025 24 6 3.1874 -1.1985 -0.9213 25 1 3.1199 -0.8268 1.7660 26 1 1.5856 -1.6667 2.0944 27 1 3.5003 -3.1866 2.4585 28 1 2.5184 -3.7400 1.0801 29 1 5.1205 -2.1476 0.9411 30 1 4.8846 -3.8474 0.4587 31 1 4.0119 -5.9834 -1.2028 32 1 2.2113 -7.6229 -1.5694 33 1 0.2835 -7.0383 -2.9850 34 1 1.9526 -3.1723 -3.6616 35 1 2.8521 -1.0771 -1.9513 36 1 3.7952 -0.3421 -0.6294 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 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 REAL300007710186.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 22:03:09 Heat of formation + Delta-G solvation = 203.235191 kcal Electronic energy + Delta-G solvation = -34876.910848 eV Core-core repulsion = 29077.288845 eV Total energy + Delta-G solvation = -5799.622003 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 16.16 seconds Orbital eigenvalues (eV) -43.06324 -42.84546 -42.77962 -42.63311 -42.44363 -40.51864 -38.71538 -37.69674 -36.51572 -36.22870 -32.68188 -32.29797 -32.20672 -32.03493 -30.67446 -24.63308 -24.28642 -23.65877 -23.46277 -20.72418 -19.23069 -18.57589 -17.94102 -17.43980 -16.94089 -16.91421 -15.79053 -15.29744 -14.76484 -14.60019 -14.42722 -14.39350 -14.21839 -13.89884 -13.79983 -13.61948 -13.39145 -13.31777 -13.15855 -13.06382 -13.01369 -12.97024 -12.74907 -12.62232 -12.53541 -12.50213 -12.41516 -12.32997 -12.30120 -12.18636 -12.11593 -11.97597 -11.75194 -11.05382 -11.01450 -10.83781 -10.78685 -10.51138 -10.48979 -10.44610 -9.99659 -9.97873 -9.00258 -7.70380 -7.58101 -7.08710 -3.92465 -3.42551 -2.60750 -0.59390 -0.21194 -0.05314 2.02242 2.58709 3.16032 3.29339 3.33291 3.77940 3.81290 3.89317 4.24367 4.54406 4.58841 4.69639 4.88632 4.95290 5.00556 5.08768 5.21849 5.23246 5.43817 5.56206 5.71153 5.90578 6.01333 6.03428 6.23386 6.27083 6.43008 6.56067 6.79870 6.84214 6.95985 10.49213 10.85790 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.009954 B = 0.005164 C = 0.004145 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2812.153741 B = 5421.180507 C = 6753.751628 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 0.499 3.501 3 O -0.692 6.692 4 C -0.169 4.169 5 H 0.062 0.938 6 C -0.097 4.097 7 C -0.134 4.134 8 C 0.119 3.881 9 N -0.983 5.983 10 S 2.685 3.315 11 O -0.930 6.930 12 O -0.939 6.939 13 C -0.630 4.630 14 C -0.008 4.008 15 C -0.083 4.083 16 C -0.060 4.060 17 C 0.358 3.642 18 F -0.128 7.128 19 F -0.195 7.195 20 F -0.123 7.123 21 F -0.178 7.178 22 F -0.168 7.168 23 C -0.012 4.012 24 C 0.135 3.865 25 H 0.067 0.933 26 H 0.061 0.939 27 H 0.073 0.927 28 H 0.061 0.939 29 H 0.082 0.918 30 H 0.086 0.914 31 H 0.180 0.820 32 H 0.186 0.814 33 H 0.191 0.809 34 H 0.197 0.803 35 H 0.085 0.915 36 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.996 -20.788 0.834 23.532 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 -0.609 6.609 2 C 0.333 3.667 3 O -0.608 6.608 4 C -0.191 4.191 5 H 0.081 0.919 6 C -0.135 4.135 7 C -0.173 4.173 8 C -0.006 4.006 9 N -0.824 5.824 10 S 2.768 3.232 11 O -0.920 6.920 12 O -0.929 6.929 13 C -0.710 4.710 14 C -0.026 4.026 15 C -0.101 4.101 16 C -0.078 4.078 17 C 0.351 3.649 18 F -0.128 7.128 19 F -0.194 7.194 20 F -0.121 7.121 21 F -0.176 7.176 22 F -0.166 7.166 23 C -0.031 4.031 24 C 0.012 3.988 25 H 0.085 0.915 26 H 0.080 0.920 27 H 0.092 0.908 28 H 0.080 0.920 29 H 0.100 0.900 30 H 0.105 0.895 31 H 0.197 0.803 32 H 0.203 0.797 33 H 0.208 0.792 34 H 0.214 0.786 35 H 0.104 0.896 36 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges 11.509 -20.367 0.312 23.396 hybrid contribution -1.923 -0.439 -0.734 2.105 sum 9.586 -20.806 -0.421 22.912 Atomic orbital electron populations 1.90667 1.17961 1.90201 1.62085 1.18016 0.86160 0.85888 0.76667 1.90639 1.73889 1.34121 1.62163 1.22769 0.96715 1.04586 0.95052 0.91938 1.21221 0.99731 0.95620 0.96881 1.21974 0.96929 0.99219 0.99211 1.21567 0.96990 1.00481 0.81520 1.57821 1.68493 1.35654 1.20407 1.02838 0.73555 0.73132 0.73689 1.93666 1.85891 1.61291 1.51137 1.93610 1.42483 1.72873 1.83983 1.32350 1.15042 1.15976 1.07587 1.21595 0.98367 0.89936 0.92708 1.21640 0.89587 1.02136 0.96760 1.22195 1.00031 0.93556 0.91982 1.26640 0.60304 0.93376 0.84540 2.00000 1.84432 1.89806 1.38564 1.99918 1.79771 1.67212 1.72456 1.99928 1.96461 1.73058 1.42694 1.99921 1.85569 1.99771 1.32330 1.99922 1.61062 1.97896 1.57735 1.21516 0.85902 1.02646 0.93007 1.21609 0.92430 0.83876 1.00886 0.91469 0.91994 0.90828 0.92017 0.89952 0.89549 0.80260 0.79698 0.79205 0.78613 0.89626 0.88722 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 304. 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 -24.40 18.00 -20.23 -0.36 -24.76 16 2 C 0.50 15.41 6.99 36.00 0.25 15.66 16 3 O -0.69 -23.19 17.19 -20.23 -0.35 -23.54 16 4 C -0.17 -3.70 2.73 -91.65 -0.25 -3.95 16 5 H 0.06 1.33 8.14 -51.93 -0.42 0.90 16 6 C -0.10 -1.72 5.15 -26.69 -0.14 -1.86 16 7 C -0.13 -1.55 6.08 -26.62 -0.16 -1.71 16 8 C 0.12 1.25 6.38 -3.71 -0.02 1.23 16 9 N -0.98 -13.01 3.29 -113.52 -0.37 -13.39 16 10 S 2.68 31.74 5.69 -107.50 -0.61 31.13 16 11 O -0.93 -14.21 15.99 -57.17 -0.91 -15.12 16 12 O -0.94 -10.83 16.00 -57.17 -0.91 -11.75 16 13 C -0.63 -5.89 5.97 -39.58 -0.24 -6.13 16 14 C -0.01 -0.04 9.52 -39.58 -0.38 -0.42 16 15 C -0.08 -0.29 10.05 -39.58 -0.40 -0.69 16 16 C -0.06 -0.43 8.62 -39.58 -0.34 -0.77 16 17 C 0.36 4.34 4.82 -39.58 -0.19 4.15 16 18 F -0.13 -2.79 16.66 2.25 0.04 -2.76 16 19 F -0.20 -3.33 15.32 2.25 0.03 -3.29 16 20 F -0.12 -2.56 15.30 2.25 0.03 -2.52 16 21 F -0.18 -3.20 15.31 2.25 0.03 -3.17 16 22 F -0.17 -3.17 15.32 2.25 0.03 -3.13 16 23 C -0.01 -0.15 8.10 -39.58 -0.32 -0.47 16 24 C 0.14 2.50 5.47 -3.71 -0.02 2.48 16 25 H 0.07 1.23 8.14 -51.93 -0.42 0.81 16 26 H 0.06 1.16 8.14 -51.93 -0.42 0.74 16 27 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 28 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 29 H 0.08 0.83 8.14 -51.93 -0.42 0.41 16 30 H 0.09 0.62 7.13 -51.93 -0.37 0.25 16 31 H 0.18 0.38 7.62 -52.49 -0.40 -0.02 16 32 H 0.19 -0.20 8.06 -52.49 -0.42 -0.62 16 33 H 0.19 1.04 7.40 -52.48 -0.39 0.65 16 34 H 0.20 2.57 6.96 -52.49 -0.37 2.20 16 35 H 0.09 1.60 7.12 -51.93 -0.37 1.24 16 36 H 0.09 1.86 7.71 -51.93 -0.40 1.46 16 LS Contribution 334.79 15.07 5.05 5.05 Total: -1.00 -45.48 334.79 -5.76 -51.25 By element: Atomic # 1 Polarization: 13.74 SS G_CDS: -5.25 Total: 8.48 kcal Atomic # 6 Polarization: 9.74 SS G_CDS: -2.20 Total: 7.53 kcal Atomic # 7 Polarization: -13.01 SS G_CDS: -0.37 Total: -13.39 kcal Atomic # 8 Polarization: -72.63 SS G_CDS: -2.54 Total: -75.18 kcal Atomic # 9 Polarization: -15.05 SS G_CDS: 0.18 Total: -14.87 kcal Atomic # 16 Polarization: 31.74 SS G_CDS: -0.61 Total: 31.13 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -45.48 -5.76 -51.25 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. REAL300007710186.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 254.481 kcal (2) G-P(sol) polarization free energy of solvation -45.482 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 208.999 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.764 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.246 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.235 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.17 seconds