Wall clock time and date at job start Thu Jan 16 2020 20:45:37 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 1.53000 * 1 3 3 C 1.53000 * 109.46996 * 2 1 4 4 C 1.53006 * 109.46763 * 53.57106 * 3 2 1 5 5 C 1.53001 * 109.47260 * 61.05420 * 4 3 2 6 6 N 1.46500 * 109.47000 * 173.56679 * 3 2 1 7 7 S 1.65603 * 119.99926 * 41.74536 * 6 3 2 8 8 O 1.42100 * 106.40423 * 175.04423 * 7 6 3 9 9 O 1.42101 * 106.40043 * 307.95913 * 7 6 3 10 10 C 1.76196 * 107.21859 * 61.50071 * 7 6 3 11 11 C 1.38233 * 120.00205 * 264.57217 * 10 7 6 12 12 C 1.38229 * 120.00223 * 180.02562 * 11 10 7 13 13 C 1.38240 * 120.00127 * 359.97438 * 12 11 10 14 Xx 1.80994 * 120.00388 * 179.97438 * 13 12 11 15 14 F 8.75430 * 101.46142 * 280.92174 * 2 1 3 16 15 F 1.60993 * 90.00166 * 134.99490 * 14 13 12 17 16 F 1.61009 * 89.99992 * 314.99728 * 14 13 12 18 17 F 1.61000 * 89.99971 * 224.99607 * 14 13 12 19 18 F 1.61000 * 90.00029 * 44.99607 * 14 13 12 20 19 C 1.38233 * 119.99794 * 359.95065 * 13 12 11 21 20 C 1.38238 * 119.99794 * 84.29982 * 10 7 6 22 21 C 1.50695 * 109.47621 * 293.56977 * 3 2 1 23 22 O 1.21930 * 119.99904 * 53.14528 * 22 3 2 24 23 O 1.21918 * 119.99936 * 233.15215 * 22 3 2 25 24 H 1.08998 * 109.47069 * 59.99724 * 1 2 3 26 25 H 1.09004 * 109.47064 * 179.97438 * 1 2 3 27 26 H 1.09000 * 109.47182 * 299.99564 * 1 2 3 28 27 H 1.08998 * 109.47069 * 120.00276 * 2 1 3 29 28 H 1.09000 * 109.47182 * 240.00435 * 2 1 3 30 29 H 1.09005 * 109.46504 * 181.04923 * 4 3 2 31 30 H 1.08994 * 109.47222 * 301.04752 * 4 3 2 32 31 H 1.08994 * 109.47548 * 59.99532 * 5 4 3 33 32 H 1.09002 * 109.47184 * 180.02562 * 5 4 3 34 33 H 1.09008 * 109.46546 * 299.99534 * 5 4 3 35 34 H 0.96998 * 120.00126 * 221.74650 * 6 3 2 36 35 H 1.08002 * 119.99907 * 359.97438 * 11 10 7 37 36 H 1.07999 * 120.00455 * 179.97438 * 12 11 10 38 37 H 1.07998 * 120.00184 * 180.02562 * 20 13 12 39 38 H 1.07996 * 120.00223 * 0.20672 * 21 10 7 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 1.4023 2.2088 1.1607 5 6 1.7976 1.5512 2.4844 6 7 3.4968 1.4454 0.1548 7 16 4.4189 0.3421 -0.6667 8 8 5.7746 0.6753 -0.4014 9 8 3.8629 -0.9349 -0.3845 10 6 4.1639 0.6267 -2.3867 11 6 3.2235 -0.1140 -3.0780 12 6 3.0239 0.1090 -4.4275 13 6 3.7643 1.0731 -5.0857 14 9 3.2696 1.6256 -8.4243 15 9 3.5077 2.9532 -6.5915 16 9 3.4990 -0.2241 -7.1143 17 9 5.0966 1.3980 -7.0826 18 9 1.9102 1.3312 -6.6232 19 6 4.7036 1.8149 -4.3942 20 6 4.9004 1.5948 -3.0437 21 6 1.6718 2.1056 -1.3022 22 8 0.5141 2.0971 -1.6847 23 8 2.5316 2.6503 -1.9733 24 1 -0.3633 0.5139 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8933 -0.5139 0.8899 28 1 1.8933 -0.5138 -0.8900 29 1 1.7513 3.2414 1.1495 30 1 0.3176 2.1907 1.0556 31 1 2.8823 1.5693 2.5895 32 1 1.3429 2.0968 3.3112 33 1 1.4486 0.5185 2.4955 34 1 3.9212 2.0936 0.7384 35 1 2.6454 -0.8675 -2.5638 36 1 2.2895 -0.4700 -4.9677 37 1 5.2817 2.5684 -4.9083 38 1 5.6343 2.1742 -2.5034 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 REAL300017449157.mol2 39 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 20:45:37 Heat of formation + Delta-G solvation = 206.851387 kcal Electronic energy + Delta-G solvation = -36241.437689 eV Core-core repulsion = 30414.661017 eV Total energy + Delta-G solvation = -5826.776672 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 28.30 seconds Orbital eigenvalues (eV) -42.74269 -42.55538 -42.54154 -42.39579 -42.04581 -39.82491 -38.95031 -37.16767 -35.87632 -35.53285 -33.06295 -31.83391 -31.54206 -31.43187 -30.58210 -25.88633 -23.57421 -23.17868 -23.04947 -20.41412 -19.68608 -18.45382 -17.81077 -17.32485 -16.30562 -15.59928 -15.46960 -15.25323 -14.96278 -14.66062 -14.19983 -14.07040 -14.02986 -13.70436 -13.47508 -13.09671 -13.07218 -12.86574 -12.81739 -12.58169 -12.53147 -12.46005 -12.44064 -12.36490 -12.25301 -12.16796 -12.09875 -12.06474 -12.02263 -11.94215 -11.87954 -11.44713 -11.34161 -11.25912 -11.10674 -10.72063 -10.69981 -10.33681 -10.25779 -9.99048 -9.79134 -9.72848 -9.70161 -9.62188 -7.90380 -7.75758 -7.12182 -3.63248 -3.14187 -2.06311 0.06883 0.57268 0.68742 2.73929 3.11763 3.81094 3.87894 4.01642 4.21614 4.64192 4.78744 4.85703 4.97232 5.15483 5.29767 5.36091 5.40879 5.50248 5.54712 5.57576 5.63982 5.81826 5.84653 5.97629 6.10876 6.21096 6.26013 6.27953 6.37020 6.57634 6.66135 6.70638 6.80090 7.23006 7.34061 10.17904 10.54341 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.015487 B = 0.004296 C = 0.003902 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1807.504810 B = 6515.607844 C = 7173.804845 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.162 4.162 2 C -0.122 4.122 3 C 0.099 3.901 4 C -0.104 4.104 5 C -0.153 4.153 6 N -1.074 6.074 7 S 2.706 3.294 8 O -0.965 6.965 9 O -0.950 6.950 10 C -0.629 4.629 11 C 0.039 3.961 12 C -0.124 4.124 13 C 0.416 3.584 14 F -0.160 7.160 15 F -0.149 7.149 16 F -0.182 7.182 17 F -0.183 7.183 18 F -0.142 7.142 19 C -0.125 4.125 20 C 0.072 3.928 21 C 0.486 3.514 22 O -0.669 6.669 23 O -0.681 6.681 24 H 0.099 0.901 25 H 0.039 0.961 26 H 0.049 0.951 27 H 0.068 0.932 28 H 0.061 0.939 29 H 0.060 0.940 30 H 0.084 0.916 31 H 0.051 0.949 32 H 0.049 0.951 33 H 0.058 0.942 34 H 0.415 0.585 35 H 0.183 0.817 36 H 0.181 0.819 37 H 0.180 0.820 38 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.279 -4.509 7.227 10.021 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 -0.220 4.220 2 C -0.161 4.161 3 C 0.009 3.991 4 C -0.143 4.143 5 C -0.210 4.210 6 N -0.835 5.835 7 S 2.791 3.209 8 O -0.955 6.955 9 O -0.940 6.940 10 C -0.712 4.712 11 C 0.021 3.979 12 C -0.143 4.143 13 C 0.409 3.591 14 F -0.160 7.160 15 F -0.147 7.147 16 F -0.180 7.180 17 F -0.181 7.181 18 F -0.140 7.140 19 C -0.143 4.143 20 C 0.053 3.947 21 C 0.318 3.682 22 O -0.582 6.582 23 O -0.597 6.597 24 H 0.118 0.882 25 H 0.058 0.942 26 H 0.068 0.932 27 H 0.087 0.913 28 H 0.079 0.921 29 H 0.079 0.921 30 H 0.103 0.897 31 H 0.070 0.930 32 H 0.068 0.932 33 H 0.077 0.923 34 H 0.250 0.750 35 H 0.200 0.800 36 H 0.198 0.802 37 H 0.197 0.803 38 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges 5.610 -5.083 7.087 10.369 hybrid contribution -0.413 0.994 -1.495 1.842 sum 5.196 -4.088 5.592 8.659 Atomic orbital electron populations 1.22099 0.94527 1.00431 1.04917 1.22001 0.97870 0.93900 1.02310 1.22136 0.76678 0.97692 1.02613 1.21506 1.01754 0.98598 0.92467 1.21849 1.01089 1.01136 0.96929 1.54979 1.16822 1.53117 1.58610 1.01710 0.72514 0.74016 0.72696 1.93575 1.33313 1.84743 1.83853 1.93637 1.78962 1.38897 1.82528 1.31531 1.05586 1.05505 1.28536 1.21087 0.92857 0.96465 0.87514 1.21686 1.01963 0.98404 0.92209 1.27206 0.98374 0.97932 0.35555 2.00000 1.57979 1.58201 1.99862 1.99921 1.78368 1.43494 1.92943 1.99918 1.84932 1.36769 1.96424 1.99917 1.38114 1.84611 1.95478 1.99922 1.42904 1.76851 1.94366 1.21692 0.98777 1.02142 0.91712 1.20798 0.94958 0.91624 0.87284 1.18389 0.86664 0.79668 0.83432 1.90621 1.24753 1.68362 1.74509 1.90637 1.55143 1.54181 1.59746 0.88211 0.94211 0.93234 0.91310 0.92059 0.92099 0.89745 0.93001 0.93233 0.92270 0.75046 0.79991 0.80230 0.80272 0.80135 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 547. 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 -0.16 -2.76 9.07 37.16 0.34 -2.43 16 2 C -0.12 -2.10 3.06 -26.73 -0.08 -2.18 16 3 C 0.10 1.81 0.61 -132.97 -0.08 1.73 16 4 C -0.10 -1.70 4.48 -26.73 -0.12 -1.82 16 5 C -0.15 -1.95 9.41 37.16 0.35 -1.60 16 6 N -1.07 -16.81 4.47 -0.40 0.00 -16.82 16 7 S 2.71 40.90 5.43 -107.50 -0.58 40.32 16 8 O -0.96 -15.08 17.44 -57.17 -1.00 -16.08 16 9 O -0.95 -15.06 13.62 -57.17 -0.78 -15.84 16 10 C -0.63 -9.69 3.45 -39.58 -0.14 -9.83 16 11 C 0.04 0.59 8.33 -39.59 -0.33 0.26 16 12 C -0.12 -1.95 8.62 -39.58 -0.34 -2.29 16 13 C 0.42 7.17 4.82 -39.58 -0.19 6.98 16 14 F -0.16 -3.79 16.66 2.25 0.04 -3.75 16 15 F -0.15 -3.27 15.31 2.25 0.03 -3.23 16 16 F -0.18 -3.71 15.32 2.25 0.03 -3.68 16 17 F -0.18 -3.69 15.32 2.25 0.03 -3.65 16 18 F -0.14 -3.18 15.31 2.25 0.03 -3.14 16 19 C -0.13 -1.87 8.62 -39.58 -0.34 -2.21 16 20 C 0.07 1.02 8.33 -39.58 -0.33 0.69 16 21 C 0.49 11.58 5.69 36.00 0.20 11.79 16 22 O -0.67 -18.41 15.01 -20.23 -0.30 -18.71 16 23 O -0.68 -16.91 13.75 -20.22 -0.28 -17.19 16 24 H 0.10 2.04 5.48 -51.93 -0.28 1.75 16 25 H 0.04 0.58 8.14 -51.93 -0.42 0.16 16 26 H 0.05 0.77 6.30 -51.93 -0.33 0.45 16 27 H 0.07 1.08 6.37 -51.93 -0.33 0.75 16 28 H 0.06 1.04 4.13 -51.93 -0.21 0.82 16 29 H 0.06 1.00 8.14 -51.93 -0.42 0.57 16 30 H 0.08 1.46 6.27 -51.93 -0.33 1.13 16 31 H 0.05 0.60 7.21 -51.93 -0.37 0.23 16 32 H 0.05 0.55 8.14 -51.93 -0.42 0.13 16 33 H 0.06 0.75 6.60 -51.92 -0.34 0.40 16 34 H 0.41 5.50 8.13 -34.47 -0.28 5.22 16 35 H 0.18 2.36 5.90 -52.49 -0.31 2.05 16 36 H 0.18 2.49 7.40 -52.49 -0.39 2.11 16 37 H 0.18 2.30 7.40 -52.49 -0.39 1.91 16 38 H 0.18 1.99 7.75 -52.49 -0.41 1.59 16 LS Contribution 325.49 15.07 4.91 4.91 Total: -1.00 -34.33 325.49 -4.17 -38.49 By element: Atomic # 1 Polarization: 24.52 SS G_CDS: -5.24 Total: 19.28 kcal Atomic # 6 Polarization: 0.16 SS G_CDS: -1.06 Total: -0.90 kcal Atomic # 7 Polarization: -16.81 SS G_CDS: 0.00 Total: -16.82 kcal Atomic # 8 Polarization: -65.47 SS G_CDS: -2.36 Total: -67.83 kcal Atomic # 9 Polarization: -17.63 SS G_CDS: 0.18 Total: -17.46 kcal Atomic # 16 Polarization: 40.90 SS G_CDS: -0.58 Total: 40.32 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -34.33 -4.17 -38.49 kcal The number of atoms in the molecule is 38 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. REAL300017449157.mol2 39 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 245.345 kcal (2) G-P(sol) polarization free energy of solvation -34.328 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 211.017 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.165 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.494 kcal (6) G-S(sol) free energy of system = (1) + (5) 206.851 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.30 seconds