Wall clock time and date at job start Tue Jan 14 2020 18:50:13 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 1.08995 * 109.87793 * 150.69916 * 4 2 1 6 6 C 1.54326 * 109.88239 * 271.71540 * 4 2 1 7 7 C 1.55159 * 102.94332 * 141.60557 * 6 4 2 8 8 H 1.08998 * 110.99964 * 82.58034 * 7 6 4 9 9 O 1.42905 * 111.00395 * 206.38553 * 7 6 4 10 10 C 1.54905 * 101.58339 * 324.50203 * 7 6 4 11 11 N 1.47026 * 109.88415 * 29.67899 * 4 2 1 12 12 S 1.65603 * 125.81702 * 61.53274 * 11 4 2 13 13 O 1.42101 * 106.40324 * 23.70346 * 12 11 4 14 14 O 1.42102 * 106.40149 * 156.61963 * 12 11 4 15 15 C 1.76198 * 107.21811 * 270.15731 * 12 11 4 16 16 C 1.38234 * 120.00165 * 270.27335 * 15 12 11 17 17 C 1.38231 * 119.99861 * 179.97438 * 16 15 12 18 18 C 1.38233 * 120.00439 * 359.97438 * 17 16 15 19 Xx 1.81000 * 120.00441 * 179.97438 * 18 17 16 20 19 F 8.09573 * 20.47322 * 297.57937 * 2 1 3 21 20 F 1.61003 * 90.00115 * 134.99512 * 19 18 17 22 21 F 1.61003 * 89.99885 * 314.99512 * 19 18 17 23 22 F 1.60996 * 89.99890 * 224.99359 * 19 18 17 24 23 F 1.61001 * 89.99788 * 44.99705 * 19 18 17 25 24 C 1.38240 * 119.99718 * 359.94629 * 18 17 16 26 25 C 1.38235 * 120.00107 * 359.86531 * 25 18 17 27 26 H 1.08994 * 110.72175 * 259.97549 * 6 4 2 28 27 H 1.09001 * 110.71921 * 23.24497 * 6 4 2 29 28 H 0.96700 * 114.00065 * 180.02562 * 9 7 6 30 29 H 1.08996 * 110.37014 * 155.84919 * 10 7 6 31 30 H 1.08999 * 110.36498 * 278.16966 * 10 7 6 32 31 H 1.08001 * 119.99824 * 359.97438 * 16 15 12 33 32 H 1.08004 * 120.00226 * 179.97438 * 17 16 15 34 33 H 1.07996 * 119.99757 * 180.02562 * 25 18 17 35 34 H 1.07993 * 120.00334 * 179.97438 * 26 25 18 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 2.9322 -1.1813 -0.4961 6 6 2.1977 -1.7744 1.4590 7 6 2.0032 -3.3107 1.3619 8 1 2.9156 -3.7990 1.0198 9 8 1.5734 -3.8526 2.6124 10 6 0.8839 -3.4157 0.2962 11 7 1.1826 -2.3419 -0.6736 12 16 0.7032 -2.3118 -2.2584 13 8 1.6153 -1.4596 -2.9374 14 8 0.4750 -3.6631 -2.6343 15 6 -0.8641 -1.5085 -2.3140 16 6 -2.0248 -2.2481 -2.1850 17 6 -3.2543 -1.6178 -2.2281 18 6 -3.3231 -0.2479 -2.3996 19 9 -6.3651 1.3110 -2.5099 20 9 -4.3806 1.7234 -1.4701 21 9 -5.4855 -0.5688 -3.4434 22 9 -4.4470 1.4374 -3.7279 23 9 -5.4190 -0.2828 -1.1854 24 6 -2.1623 0.4919 -2.5270 25 6 -0.9327 -0.1379 -2.4800 26 1 3.2078 -1.5336 1.7901 27 1 1.4568 -1.3333 2.1258 28 1 1.4389 -4.8101 2.6007 29 1 0.9174 -4.3884 -0.1946 30 1 -0.0921 -3.2543 0.7539 31 1 -1.9710 -3.3184 -2.0505 32 1 -4.1612 -2.1957 -2.1277 33 1 -2.2161 1.5622 -2.6606 34 1 -0.0258 0.4400 -2.5799 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 REAL300016777566.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 18:50:13 Heat of formation + Delta-G solvation = 168.691085 kcal Electronic energy + Delta-G solvation = -34916.506441 eV Core-core repulsion = 28952.241920 eV Total energy + Delta-G solvation = -5964.264521 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 25.11 seconds Orbital eigenvalues (eV) -42.82559 -42.68685 -42.58405 -42.50180 -42.20340 -39.92799 -39.13671 -37.42298 -36.91663 -35.91247 -35.24040 -32.66118 -31.93407 -31.61321 -30.10120 -28.36242 -23.58879 -23.34178 -22.94481 -21.14857 -19.71631 -18.76445 -18.17990 -17.33621 -16.95314 -16.41238 -15.63369 -15.49280 -15.23493 -14.90055 -14.49433 -14.32041 -14.17633 -13.82971 -13.65350 -13.59458 -13.46405 -13.20364 -13.14087 -13.02285 -12.92010 -12.70702 -12.57940 -12.55570 -12.51363 -12.39413 -12.24582 -12.21213 -12.14732 -12.06448 -12.02848 -11.87722 -11.42788 -11.33651 -11.07745 -10.78380 -10.68875 -10.34439 -10.20624 -10.11699 -9.83489 -9.77796 -9.20948 -8.06610 -7.90664 -7.33406 -3.74052 -3.25290 -2.22576 -0.12105 0.38749 0.54822 2.56134 2.95347 3.66273 3.70655 3.88489 3.99275 4.13588 4.48686 4.51570 4.69111 4.89290 4.94663 5.00046 5.08836 5.17822 5.29790 5.30806 5.39829 5.57615 5.67027 5.88640 5.91927 6.00483 6.04137 6.14832 6.36518 6.52103 6.66044 7.59390 10.04679 10.44723 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.014333 B = 0.003836 C = 0.003750 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1953.120770 B = 7296.778716 C = 7465.673980 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.480 3.520 3 O -0.674 6.674 4 C 0.076 3.924 5 H 0.083 0.917 6 C -0.096 4.096 7 C 0.095 3.905 8 H 0.075 0.925 9 O -0.555 6.555 10 C 0.088 3.912 11 N -0.974 5.974 12 S 2.718 3.282 13 O -0.936 6.936 14 O -0.954 6.954 15 C -0.658 4.658 16 C 0.033 3.967 17 C -0.144 4.144 18 C 0.422 3.578 19 F -0.152 7.152 20 F -0.144 7.144 21 F -0.183 7.183 22 F -0.174 7.174 23 F -0.170 7.170 24 C -0.128 4.128 25 C 0.101 3.899 26 H 0.082 0.918 27 H 0.086 0.914 28 H 0.376 0.624 29 H 0.082 0.918 30 H 0.078 0.922 31 H 0.185 0.815 32 H 0.186 0.814 33 H 0.188 0.812 34 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.356 -12.213 -2.340 12.508 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 -0.598 6.598 2 C 0.313 3.687 3 O -0.588 6.588 4 C -0.032 4.032 5 H 0.101 0.899 6 C -0.135 4.135 7 C 0.034 3.966 8 H 0.092 0.908 9 O -0.359 6.359 10 C -0.038 4.038 11 N -0.815 5.815 12 S 2.805 3.195 13 O -0.927 6.927 14 O -0.944 6.944 15 C -0.740 4.740 16 C 0.014 3.986 17 C -0.162 4.162 18 C 0.416 3.584 19 F -0.152 7.152 20 F -0.142 7.142 21 F -0.182 7.182 22 F -0.173 7.173 23 F -0.168 7.168 24 C -0.146 4.146 25 C 0.082 3.918 26 H 0.101 0.899 27 H 0.104 0.896 28 H 0.223 0.777 29 H 0.100 0.900 30 H 0.096 0.904 31 H 0.202 0.798 32 H 0.204 0.796 33 H 0.205 0.795 34 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges 1.626 -11.513 -2.953 11.997 hybrid contribution -1.908 0.295 0.306 1.955 sum -0.282 -11.218 -2.648 11.529 Atomic orbital electron populations 1.90663 1.16970 1.90010 1.62118 1.18458 0.86739 0.85970 0.77487 1.90730 1.73953 1.33257 1.60821 1.23100 0.95754 0.92133 0.92175 0.89865 1.22363 1.03185 0.91957 0.95990 1.22987 0.94884 0.95695 0.83042 0.90764 1.86585 1.90353 1.26661 1.32281 1.22779 1.00374 0.89868 0.90782 1.58092 1.65894 1.29809 1.27683 1.01438 0.73047 0.73285 0.71740 1.93624 1.59730 1.68296 1.71023 1.93577 1.86301 1.33333 1.81233 1.31815 1.23644 1.06029 1.12547 1.21043 0.85489 1.00566 0.91491 1.21812 1.00987 0.89148 1.04260 1.27321 0.44767 0.82324 1.04007 2.00000 1.99988 1.98141 1.17021 1.99925 1.89378 1.92213 1.32686 1.99918 1.97083 1.82196 1.38964 1.99919 1.92574 1.98079 1.26719 1.99921 1.96671 1.95675 1.24544 1.21974 0.84492 1.05553 1.02541 1.21106 0.94085 0.91732 0.84843 0.89914 0.89550 0.77704 0.89955 0.90358 0.79806 0.79646 0.79502 0.79515 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 564. 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 -17.81 14.06 -20.23 -0.28 -18.09 16 2 C 0.48 12.39 6.76 36.00 0.24 12.63 16 3 O -0.67 -20.33 18.00 -20.23 -0.36 -20.70 16 4 C 0.08 1.50 3.31 -68.10 -0.23 1.28 16 5 H 0.08 1.62 8.14 -51.93 -0.42 1.19 16 6 C -0.10 -1.62 6.20 -24.89 -0.15 -1.78 16 7 C 0.09 1.20 4.43 -24.58 -0.11 1.10 16 8 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 9 O -0.55 -6.49 13.47 -35.23 -0.47 -6.96 16 10 C 0.09 1.14 6.85 -2.36 -0.02 1.13 16 11 N -0.97 -16.05 3.10 -105.41 -0.33 -16.38 16 12 S 2.72 42.90 5.63 -107.50 -0.60 42.29 16 13 O -0.94 -17.33 16.88 -57.17 -0.96 -18.30 16 14 O -0.95 -14.15 16.62 -57.17 -0.95 -15.10 16 15 C -0.66 -9.76 5.12 -39.58 -0.20 -9.96 16 16 C 0.03 0.38 9.52 -39.59 -0.38 0.00 16 17 C -0.14 -1.80 8.62 -39.59 -0.34 -2.14 16 18 C 0.42 6.64 4.82 -39.58 -0.19 6.45 16 19 F -0.15 -3.42 16.66 2.25 0.04 -3.38 16 20 F -0.14 -3.04 15.31 2.25 0.03 -3.00 16 21 F -0.18 -3.48 15.31 2.25 0.03 -3.44 16 22 F -0.17 -3.44 15.31 2.25 0.03 -3.40 16 23 F -0.17 -3.38 15.32 2.25 0.03 -3.35 16 24 C -0.13 -1.97 8.62 -39.58 -0.34 -2.31 16 25 C 0.10 1.62 7.05 -39.58 -0.28 1.34 16 26 H 0.08 1.26 8.14 -51.93 -0.42 0.84 16 27 H 0.09 1.67 7.84 -51.93 -0.41 1.26 16 28 H 0.38 2.38 9.12 45.56 0.42 2.79 16 29 H 0.08 0.82 7.78 -51.93 -0.40 0.42 16 30 H 0.08 1.02 8.14 -51.93 -0.42 0.60 16 31 H 0.18 1.44 7.62 -52.49 -0.40 1.04 16 32 H 0.19 1.88 7.40 -52.48 -0.39 1.49 16 33 H 0.19 2.67 7.40 -52.49 -0.39 2.29 16 34 H 0.19 3.13 7.60 -52.49 -0.40 2.73 16 LS Contribution 324.29 15.07 4.89 4.89 Total: -1.00 -37.61 324.29 -4.56 -42.17 By element: Atomic # 1 Polarization: 18.68 SS G_CDS: -3.66 Total: 15.01 kcal Atomic # 6 Polarization: 9.73 SS G_CDS: -1.99 Total: 7.74 kcal Atomic # 7 Polarization: -16.05 SS G_CDS: -0.33 Total: -16.38 kcal Atomic # 8 Polarization: -76.11 SS G_CDS: -3.04 Total: -79.15 kcal Atomic # 9 Polarization: -16.76 SS G_CDS: 0.18 Total: -16.58 kcal Atomic # 16 Polarization: 42.90 SS G_CDS: -0.60 Total: 42.29 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -37.61 -4.56 -42.17 kcal The number of atoms in the molecule is 34 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. REAL300016777566.mol2 35 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 210.864 kcal (2) G-P(sol) polarization free energy of solvation -37.610 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 173.254 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.563 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.173 kcal (6) G-S(sol) free energy of system = (1) + (5) 168.691 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.11 seconds