Wall clock time and date at job start Wed Jan 15 2020 13:19:10 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47127 * 2 1 4 4 N 1.46496 * 109.46953 * 179.97438 * 3 2 1 5 5 C 1.46502 * 119.99858 * 90.00546 * 4 3 2 6 6 C 1.53000 * 109.47492 * 89.99761 * 5 4 3 7 7 N 1.46493 * 109.47156 * 180.02562 * 6 5 4 8 8 C 1.34784 * 120.00015 * 180.02562 * 7 6 5 9 9 O 1.21591 * 120.00008 * 359.97438 * 8 7 6 10 10 C 1.47509 * 119.99813 * 179.97438 * 8 7 6 11 11 N 1.31171 * 122.58643 * 0.29311 * 10 8 7 12 12 S 1.56188 * 108.94206 * 179.97438 * 11 10 8 13 13 N 1.69346 * 97.39697 * 359.97438 * 12 11 10 14 14 C 1.30919 * 106.29727 * 359.75299 * 13 12 11 15 15 O 1.35793 * 123.73651 * 180.02562 * 14 13 12 16 16 C 1.34774 * 120.00360 * 269.99772 * 4 3 2 17 17 O 1.21283 * 120.00105 * 179.97438 * 16 4 3 18 18 C 1.50702 * 119.99903 * 0.02562 * 16 4 3 19 Xx 1.81006 * 109.47075 * 179.97438 * 18 16 4 20 19 F 6.69021 * 127.98930 * 74.12560 * 2 1 3 21 20 F 1.61000 * 89.99830 * 134.99797 * 19 18 16 22 21 F 1.61001 * 89.99702 * 314.99624 * 19 18 16 23 22 F 1.61003 * 89.99590 * 224.99766 * 19 18 16 24 23 F 1.61007 * 89.99811 * 44.99836 * 19 18 16 25 24 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 27 26 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 28 27 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 29 28 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 30 29 H 1.08996 * 109.46952 * 300.00302 * 3 2 1 31 30 H 1.09001 * 109.46832 * 60.00321 * 3 2 1 32 31 H 1.09002 * 109.47168 * 210.00225 * 5 4 3 33 32 H 1.09005 * 109.47097 * 329.99402 * 5 4 3 34 33 H 1.08996 * 109.46744 * 299.99966 * 6 5 4 35 34 H 1.08997 * 109.47280 * 60.00025 * 6 5 4 36 35 H 0.97005 * 120.00694 * 359.97438 * 7 6 5 37 36 H 1.08999 * 109.46672 * 299.99588 * 18 16 4 38 37 H 1.08995 * 109.47150 * 59.99358 * 18 16 4 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 6 2.0401 1.4425 0.0000 4 7 3.5050 1.4424 0.0006 5 6 4.2380 1.4423 -1.2678 6 6 4.4932 2.8848 -1.7096 7 7 5.2257 2.8846 -2.9783 8 6 5.5633 4.0518 -3.5617 9 8 5.2594 5.1049 -3.0353 10 6 6.3013 4.0515 -4.8389 11 7 6.6494 2.9462 -5.4535 12 16 7.4100 3.3144 -6.7670 13 7 7.3249 4.9978 -6.6036 14 6 6.6765 5.2265 -5.4895 15 8 6.4070 6.4701 -5.0154 16 6 4.1785 1.4426 1.1680 17 8 5.3913 1.4421 1.1685 18 6 3.4245 1.4423 2.4729 19 9 5.6480 1.4422 5.0716 20 9 3.7346 2.5802 4.5888 21 9 5.4656 0.3036 3.1093 22 9 3.7345 0.3033 4.5882 23 9 5.4658 2.5805 3.1098 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8933 -0.5139 0.8900 28 1 1.8934 -0.5139 -0.8900 29 1 1.6767 1.9563 -0.8899 30 1 1.6767 1.9562 0.8900 31 1 5.1904 0.9284 -1.1371 32 1 3.6492 0.9284 -2.0277 33 1 3.5409 3.3985 -1.8404 34 1 5.0820 3.3987 -0.9498 35 1 5.4684 2.0445 -3.3982 36 1 2.7976 2.3321 2.5304 37 1 2.7980 0.5522 2.5303 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 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 REAL300032107896.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:19:10 Heat of formation + Delta-G solvation = 273.810170 kcal Electronic energy + Delta-G solvation = -33552.717560 eV Core-core repulsion = 27695.711280 eV Total energy + Delta-G solvation = -5857.006281 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 365.084 amu Computer time = 20.80 seconds Orbital eigenvalues (eV) -43.61643 -43.50815 -42.77690 -42.56759 -42.27713 -41.08862 -39.43187 -37.69582 -37.30669 -35.02648 -33.57980 -32.52503 -31.37922 -29.95424 -28.74129 -27.03939 -25.38610 -23.23222 -22.72102 -20.59938 -20.08693 -18.94480 -18.43998 -17.68577 -17.23673 -16.99743 -16.42780 -15.73590 -15.41007 -15.30755 -14.84855 -14.60986 -14.36508 -14.27875 -14.06360 -13.87152 -13.80859 -13.60856 -13.25944 -13.13872 -13.10289 -13.06726 -12.99906 -12.81130 -12.72622 -12.59088 -12.43046 -12.31387 -12.13758 -12.05895 -12.00572 -11.64083 -11.61077 -11.39697 -11.29983 -10.98466 -10.76954 -10.42241 -10.36725 -10.02346 -9.74214 -9.38237 -9.00278 -8.77631 -8.44811 -7.44388 -6.37307 -4.01217 -3.79907 -2.40131 1.30844 1.53049 1.53458 2.66607 2.75175 3.18886 3.30223 3.35662 3.55525 3.64293 3.82280 3.99529 4.32361 4.45325 4.54799 4.57468 4.63077 4.70206 4.92808 5.03417 5.18998 5.28593 5.33697 5.50476 5.53956 5.63406 5.92208 6.10975 6.14026 6.67789 6.74180 6.86695 7.86650 8.49768 8.86492 9.43081 Molecular weight = 365.08amu Principal moments of inertia in cm(-1) A = 0.012879 B = 0.002426 C = 0.002231 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2173.570365 B =11539.512869 C =12547.372658 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C -0.151 4.151 3 C 0.083 3.917 4 N -0.589 5.589 5 C 0.108 3.892 6 C 0.107 3.893 7 N -0.730 5.730 8 C 0.608 3.392 9 O -0.500 6.500 10 C -0.053 4.053 11 N -0.499 5.499 12 S 0.394 5.606 13 N -0.598 5.598 14 C 0.384 3.616 15 O -0.658 6.658 16 C 0.466 3.534 17 O -0.444 6.444 18 C 0.358 3.642 19 F 0.004 6.996 20 F -0.286 7.286 21 F -0.204 7.204 22 F -0.208 7.208 23 F -0.065 7.065 24 H 0.059 0.941 25 H 0.063 0.937 26 H 0.064 0.936 27 H 0.065 0.935 28 H 0.081 0.919 29 H 0.110 0.890 30 H 0.081 0.919 31 H 0.102 0.898 32 H 0.100 0.900 33 H 0.069 0.931 34 H 0.072 0.928 35 H 0.404 0.596 36 H 0.183 0.817 37 H 0.173 0.827 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.374 -18.102 12.484 27.416 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 -0.212 4.212 2 C -0.190 4.190 3 C -0.039 4.039 4 N -0.324 5.324 5 C -0.014 4.014 6 C -0.018 4.018 7 N -0.387 5.387 8 C 0.390 3.610 9 O -0.372 6.372 10 C -0.245 4.245 11 N -0.346 5.346 12 S 0.434 5.566 13 N -0.474 5.474 14 C 0.166 3.834 15 O -0.565 6.565 16 C 0.249 3.751 17 O -0.315 6.315 18 C 0.310 3.690 19 F 0.004 6.996 20 F -0.283 7.283 21 F -0.200 7.200 22 F -0.207 7.207 23 F -0.065 7.065 24 H 0.078 0.922 25 H 0.082 0.918 26 H 0.083 0.917 27 H 0.084 0.916 28 H 0.100 0.900 29 H 0.129 0.871 30 H 0.099 0.901 31 H 0.120 0.880 32 H 0.119 0.881 33 H 0.088 0.912 34 H 0.090 0.910 35 H 0.239 0.761 36 H 0.200 0.800 37 H 0.190 0.810 Dipole moment (debyes) X Y Z Total from point charges -15.214 -17.829 11.634 26.166 hybrid contribution -0.251 0.236 1.611 1.647 sum -15.465 -17.592 13.245 26.909 Atomic orbital electron populations 1.21740 0.93845 1.02965 1.02685 1.22096 0.97359 0.95639 1.03858 1.22249 0.77591 0.98509 1.05503 1.47758 1.07245 1.73398 1.04024 1.21892 0.98981 0.97877 0.82623 1.21499 0.97670 0.95530 0.87149 1.45628 1.60165 1.09371 1.23493 1.17008 0.78315 0.83027 0.82646 1.90819 1.52570 1.30873 1.62898 1.22829 1.10685 0.90313 1.00713 1.72064 1.16010 1.33827 1.12707 1.81476 1.49047 1.05870 1.20240 1.77550 1.39273 1.03944 1.26584 1.20854 0.84683 0.92711 0.85128 1.93947 1.71053 1.17353 1.74172 1.20287 0.89824 0.80338 0.84680 1.91077 1.12073 1.43801 1.84514 1.31160 0.68853 1.09847 0.59166 1.99969 1.25627 1.87233 1.86786 1.99927 1.58880 1.98074 1.71382 1.99915 1.95686 1.24899 1.99502 1.99916 1.45971 1.86534 1.88253 1.99948 1.80316 1.53789 1.72407 0.92165 0.91780 0.91696 0.91589 0.90029 0.87142 0.90059 0.87972 0.88145 0.91244 0.90985 0.76053 0.80025 0.80952 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 427. 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 -0.15 -0.08 9.91 37.16 0.37 0.29 16 2 C -0.15 -0.08 6.26 -26.73 -0.17 -0.25 16 3 C 0.08 0.07 5.21 -4.05 -0.02 0.05 16 4 N -0.59 -2.77 2.47 -173.69 -0.43 -3.20 16 5 C 0.11 0.76 5.52 -4.04 -0.02 0.73 16 6 C 0.11 1.28 6.00 -4.05 -0.02 1.26 16 7 N -0.73 -11.78 5.55 -61.36 -0.34 -12.12 16 8 C 0.61 14.21 7.81 -12.48 -0.10 14.11 16 9 O -0.50 -13.67 15.72 -13.01 -0.20 -13.87 16 10 C -0.05 -1.37 6.69 -83.92 -0.56 -1.94 16 11 N -0.50 -11.09 10.83 24.03 0.26 -10.83 16 12 S 0.39 8.60 24.20 -107.50 -2.60 6.00 16 13 N -0.60 -17.09 12.18 28.50 0.35 -16.74 16 14 C 0.38 11.91 8.19 -17.49 -0.14 11.77 16 15 O -0.66 -23.84 17.64 -37.38 -0.66 -24.50 16 16 C 0.47 3.36 7.00 -10.99 -0.08 3.28 16 17 O -0.44 -5.65 12.04 5.55 0.07 -5.59 16 18 C 0.36 1.62 4.02 36.01 0.14 1.76 16 19 F 0.00 0.06 16.66 2.25 0.04 0.10 16 20 F -0.29 -3.83 15.88 2.25 0.04 -3.79 16 21 F -0.20 -3.01 13.71 2.25 0.03 -2.98 16 22 F -0.21 -2.61 15.88 2.25 0.04 -2.57 16 23 F -0.07 -0.97 13.71 2.25 0.03 -0.94 16 24 H 0.06 -0.02 8.14 -51.93 -0.42 -0.44 16 25 H 0.06 0.05 8.14 -51.93 -0.42 -0.37 16 26 H 0.06 0.07 8.14 -51.93 -0.42 -0.36 16 27 H 0.07 0.00 7.22 -51.93 -0.37 -0.38 16 28 H 0.08 0.11 8.14 -51.93 -0.42 -0.31 16 29 H 0.11 0.09 8.07 -51.93 -0.42 -0.33 16 30 H 0.08 -0.17 6.44 -51.93 -0.33 -0.50 16 31 H 0.10 0.86 7.42 -51.93 -0.39 0.48 16 32 H 0.10 0.44 8.07 -51.93 -0.42 0.03 16 33 H 0.07 0.79 8.14 -51.93 -0.42 0.36 16 34 H 0.07 1.04 8.14 -51.93 -0.42 0.62 16 35 H 0.40 5.66 7.96 -40.82 -0.32 5.34 16 36 H 0.18 -0.01 6.91 -51.93 -0.36 -0.37 16 37 H 0.17 -0.04 6.69 -51.93 -0.35 -0.38 16 LS Contribution 350.71 15.07 5.29 5.29 Total: -1.00 -47.08 350.71 -4.21 -51.28 By element: Atomic # 1 Polarization: 8.89 SS G_CDS: -5.50 Total: 3.39 kcal Atomic # 6 Polarization: 31.67 SS G_CDS: -0.60 Total: 31.07 kcal Atomic # 7 Polarization: -42.72 SS G_CDS: -0.16 Total: -42.89 kcal Atomic # 8 Polarization: -43.16 SS G_CDS: -0.80 Total: -43.96 kcal Atomic # 9 Polarization: -10.36 SS G_CDS: 0.17 Total: -10.19 kcal Atomic # 16 Polarization: 8.60 SS G_CDS: -2.60 Total: 6.00 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -47.08 -4.21 -51.28 kcal The number of atoms in the molecule is 37 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. REAL300032107896.mol2 38 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 325.093 kcal (2) G-P(sol) polarization free energy of solvation -47.076 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 278.018 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.208 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.283 kcal (6) G-S(sol) free energy of system = (1) + (5) 273.810 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.80 seconds