Wall clock time and date at job start Thu Jan 16 2020 20:50:33 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 1.21931 * 1 3 3 O 1.21919 * 119.99623 * 2 1 4 4 C 1.50696 * 119.99934 * 179.72453 * 2 1 3 5 5 N 1.46501 * 112.84797 * 357.69138 * 4 2 1 6 6 S 1.65601 * 119.99836 * 66.78035 * 5 4 2 7 7 O 1.42107 * 106.40134 * 179.71942 * 6 5 4 8 8 O 1.42103 * 106.39844 * 312.63594 * 6 5 4 9 9 C 1.76191 * 107.22031 * 66.17685 * 6 5 4 10 10 C 1.38240 * 120.00175 * 261.94295 * 9 6 5 11 11 C 1.38231 * 120.00355 * 180.02562 * 10 9 6 12 12 C 1.38237 * 119.99956 * 359.97438 * 11 10 9 13 Xx 1.80997 * 120.00261 * 179.97438 * 12 11 10 14 13 F 9.45475 * 111.84480 * 236.84222 * 2 1 3 15 14 F 1.61000 * 90.00122 * 135.00146 * 13 12 11 16 15 F 1.61000 * 89.99878 * 315.00146 * 13 12 11 17 16 F 1.61006 * 90.00129 * 224.99877 * 13 12 11 18 17 F 1.60999 * 90.00139 * 44.99864 * 13 12 11 19 18 C 1.38240 * 119.99903 * 359.95798 * 12 11 10 20 19 C 1.38235 * 120.00193 * 81.67088 * 9 6 5 21 20 C 1.53782 * 113.61163 * 226.39215 * 4 2 1 22 21 C 1.53787 * 87.07767 * 220.01678 * 21 4 2 23 22 H 1.08997 * 113.61548 * 270.88399 * 22 21 4 24 23 F 1.39907 * 113.61258 * 140.06137 * 22 21 4 25 24 C 1.53780 * 113.61347 * 128.89078 * 4 2 1 26 25 H 0.96997 * 120.00290 * 246.76746 * 5 4 2 27 26 H 1.08000 * 119.99575 * 359.97438 * 10 9 6 28 27 H 1.07994 * 120.00162 * 179.97438 * 11 10 9 29 28 H 1.08005 * 119.99918 * 180.02562 * 19 12 11 30 29 H 1.08004 * 119.99599 * 0.21041 * 20 9 6 31 30 H 1.08999 * 113.61682 * 334.56122 * 21 4 2 32 31 H 1.08993 * 113.61632 * 105.47242 * 21 4 2 33 32 H 1.09000 * 113.61431 * 254.52292 * 25 4 2 34 33 H 1.09001 * 113.61251 * 25.43617 * 25 4 2 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0063 5 7 1.0889 -2.4719 0.0663 6 16 0.0929 -2.8226 -1.2094 7 8 -0.6199 -3.9984 -0.8505 8 8 -0.5463 -1.6046 -1.5660 9 6 1.1228 -3.2610 -2.5701 10 6 1.4257 -2.3220 -3.5384 11 6 2.2333 -2.6660 -4.6063 12 6 2.7385 -3.9489 -4.7056 13 9 4.7374 -4.7999 -7.3469 14 9 4.8111 -5.1399 -5.0980 15 9 2.7796 -3.6594 -7.1103 16 9 2.9728 -5.7721 -6.2834 17 9 4.6179 -3.0273 -5.9249 18 6 2.4368 -4.8875 -3.7366 19 6 1.6326 -4.5422 -2.6665 20 6 3.1224 -1.3477 1.0268 21 6 3.9405 -2.0887 -0.0440 22 1 3.8219 -3.1717 -0.0122 23 9 5.2805 -1.6904 -0.1007 24 6 3.0469 -1.4015 -1.0900 25 1 1.0873 -3.0391 0.8531 26 1 1.0307 -1.3198 -3.4610 27 1 2.4695 -1.9326 -5.3629 28 1 2.8318 -5.8897 -3.8140 29 1 1.3968 -5.2756 -1.9095 30 1 3.5205 -0.3644 1.2774 31 1 2.9036 -1.9536 1.9059 32 1 2.7671 -2.0509 -1.9195 33 1 3.4242 -0.4329 -1.4179 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300017475224.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 20:50:33 Heat of formation + Delta-G solvation = 195.269940 kcal Electronic energy + Delta-G solvation = -35306.402934 eV Core-core repulsion = 29192.519176 eV Total energy + Delta-G solvation = -6113.883759 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 366.042 amu Computer time = 27.81 seconds Orbital eigenvalues (eV) -47.35030 -43.15739 -43.00466 -42.94839 -42.85003 -42.53886 -40.55701 -39.20559 -37.05733 -35.98979 -35.59396 -32.90199 -32.45114 -32.12832 -31.65273 -25.86830 -24.84690 -23.99940 -23.67169 -20.26944 -19.83784 -19.00913 -17.80456 -17.39840 -16.70985 -16.32740 -15.88423 -15.75130 -15.49865 -15.12025 -14.80001 -14.71949 -14.61998 -14.41787 -13.91113 -13.52681 -13.50438 -13.38674 -13.25512 -13.05196 -13.01289 -12.92510 -12.86602 -12.75793 -12.71081 -12.65563 -12.53554 -12.51121 -12.36988 -12.19201 -11.89742 -11.70596 -11.49508 -11.29085 -11.16771 -10.86713 -10.80514 -10.63006 -10.51985 -10.39763 -10.14338 -10.04118 -9.73383 -7.74774 -7.58376 -7.15536 -4.07472 -3.56870 -2.63702 -0.57973 -0.01605 0.35676 2.11516 3.05344 3.22888 3.45345 3.67169 3.77820 4.03148 4.29672 4.46112 4.49532 4.53858 4.64080 4.71711 4.80019 4.85132 4.87210 4.93587 5.17914 5.36937 5.53771 5.60459 5.82848 6.04271 6.12679 6.27176 6.28852 6.67886 7.17305 10.36155 10.73510 Molecular weight = 366.04amu Principal moments of inertia in cm(-1) A = 0.012999 B = 0.004257 C = 0.003793 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2153.521713 B = 6575.490629 C = 7380.663843 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.642 6.642 2 C 0.494 3.506 3 O -0.685 6.685 4 C 0.078 3.922 5 N -1.068 6.068 6 S 2.685 3.315 7 O -0.958 6.958 8 O -0.873 6.873 9 C -0.674 4.674 10 C 0.044 3.956 11 C -0.130 4.130 12 C 0.410 3.590 13 F -0.139 7.139 14 F -0.169 7.169 15 F -0.164 7.164 16 F -0.172 7.172 17 F -0.156 7.156 18 C -0.132 4.132 19 C 0.032 3.968 20 C -0.131 4.131 21 C 0.064 3.936 22 H 0.103 0.897 23 F -0.209 7.209 24 C -0.170 4.170 25 H 0.414 0.586 26 H 0.201 0.799 27 H 0.190 0.810 28 H 0.188 0.812 29 H 0.190 0.810 30 H 0.115 0.885 31 H 0.078 0.922 32 H 0.065 0.935 33 H 0.119 0.881 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.967 -11.801 -2.049 12.138 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 -0.554 6.554 2 C 0.325 3.675 3 O -0.601 6.601 4 C -0.014 4.014 5 N -0.830 5.830 6 S 2.764 3.236 7 O -0.948 6.948 8 O -0.862 6.862 9 C -0.752 4.752 10 C 0.026 3.974 11 C -0.148 4.148 12 C 0.404 3.596 13 F -0.139 7.139 14 F -0.167 7.167 15 F -0.162 7.162 16 F -0.170 7.170 17 F -0.154 7.154 18 C -0.150 4.150 19 C 0.014 3.986 20 C -0.170 4.170 21 C 0.028 3.972 22 H 0.120 0.880 23 F -0.189 7.189 24 C -0.209 4.209 25 H 0.249 0.751 26 H 0.218 0.782 27 H 0.207 0.793 28 H 0.205 0.795 29 H 0.207 0.793 30 H 0.133 0.867 31 H 0.097 0.903 32 H 0.083 0.917 33 H 0.138 0.862 Dipole moment (debyes) X Y Z Total from point charges 0.887 -11.286 -2.267 11.546 hybrid contribution 2.006 -1.255 -1.221 2.663 sum 2.894 -12.542 -3.488 13.335 Atomic orbital electron populations 1.90787 1.16349 1.89091 1.59137 1.17970 0.86730 0.84749 0.78093 1.90701 1.74001 1.31995 1.63364 1.23130 0.90639 0.90708 0.96897 1.54878 1.59937 1.36849 1.31305 1.02970 0.73025 0.74329 0.73258 1.93597 1.68131 1.50380 1.82728 1.93837 1.68769 1.41519 1.82072 1.32647 1.18795 1.01384 1.22326 1.21492 0.88780 1.01147 0.85975 1.22014 0.97630 0.94045 1.01124 1.27242 0.79580 0.91856 0.60954 2.00000 1.98310 1.22502 1.93059 1.99921 1.94471 1.52693 1.69589 1.99921 1.84706 1.42094 1.89495 1.99921 1.95332 1.32046 1.89686 1.99922 1.98153 1.18210 1.99145 1.21926 0.99910 1.03293 0.89858 1.21227 0.88944 0.95096 0.93319 1.23609 0.94297 1.02805 0.96321 1.23233 0.75875 0.98907 0.99161 0.87954 1.92792 1.36592 1.92470 1.97068 1.24244 0.96784 1.03259 0.96600 0.75107 0.78243 0.79307 0.79502 0.79297 0.86672 0.90325 0.91690 0.86224 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 535. 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 -0.64 -19.35 14.51 -27.85 -0.40 -19.75 16 2 C 0.49 13.28 6.98 36.00 0.25 13.53 16 3 O -0.68 -20.86 17.15 -20.22 -0.35 -21.20 16 4 C 0.08 1.43 1.24 -132.16 -0.16 1.27 16 5 N -1.07 -15.75 5.35 0.26 0.00 -15.75 16 6 S 2.69 39.11 5.67 -107.50 -0.61 38.50 16 7 O -0.96 -14.08 17.52 -57.17 -1.00 -15.08 16 8 O -0.87 -17.44 13.52 -66.97 -0.91 -18.34 16 9 C -0.67 -6.95 4.11 -39.58 -0.16 -7.11 16 10 C 0.04 0.44 7.46 -39.58 -0.30 0.15 16 11 C -0.13 -1.25 8.62 -39.58 -0.34 -1.59 16 12 C 0.41 4.49 4.82 -39.58 -0.19 4.30 16 13 F -0.14 -2.70 16.66 2.25 0.04 -2.67 16 14 F -0.17 -2.71 15.31 2.25 0.03 -2.68 16 15 F -0.16 -2.66 15.32 2.25 0.03 -2.63 16 16 F -0.17 -2.72 15.32 2.25 0.03 -2.69 16 17 F -0.16 -2.60 15.31 2.25 0.03 -2.56 16 18 C -0.13 -1.06 8.62 -39.58 -0.34 -1.40 16 19 C 0.03 0.24 9.53 -39.58 -0.38 -0.14 16 20 C -0.13 -2.09 7.21 -25.91 -0.19 -2.28 16 21 C 0.06 0.89 5.58 -25.91 -0.14 0.74 16 22 H 0.10 1.04 8.14 -51.93 -0.42 0.61 16 23 F -0.21 -3.30 17.41 2.25 0.04 -3.26 16 24 C -0.17 -2.65 7.01 -25.92 -0.18 -2.83 16 25 H 0.41 4.69 8.80 -34.47 -0.30 4.38 16 26 H 0.20 2.00 7.46 -52.49 -0.39 1.61 16 27 H 0.19 1.57 7.40 -52.49 -0.39 1.18 16 28 H 0.19 1.17 7.40 -52.48 -0.39 0.79 16 29 H 0.19 0.76 7.82 -52.48 -0.41 0.35 16 30 H 0.11 2.11 7.74 -51.93 -0.40 1.71 16 31 H 0.08 1.01 8.10 -51.93 -0.42 0.59 16 32 H 0.06 0.80 3.29 -51.93 -0.17 0.63 16 33 H 0.12 2.11 7.86 -51.93 -0.41 1.70 16 LS Contribution 314.23 15.07 4.74 4.74 Total: -1.00 -41.02 314.23 -4.16 -45.17 By element: Atomic # 1 Polarization: 17.26 SS G_CDS: -3.71 Total: 13.56 kcal Atomic # 6 Polarization: 6.77 SS G_CDS: -2.13 Total: 4.63 kcal Atomic # 7 Polarization: -15.75 SS G_CDS: 0.00 Total: -15.75 kcal Atomic # 8 Polarization: -71.71 SS G_CDS: -2.66 Total: -74.37 kcal Atomic # 9 Polarization: -16.70 SS G_CDS: 0.21 Total: -16.48 kcal Atomic # 16 Polarization: 39.11 SS G_CDS: -0.61 Total: 38.50 kcal Total LS contribution 4.74 Total: 4.74 kcal Total: -41.02 -4.16 -45.17 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. REAL300017475224.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 240.445 kcal (2) G-P(sol) polarization free energy of solvation -41.019 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.426 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.156 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.175 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.270 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.81 seconds