Wall clock time and date at job start Mon Jan 13 2020 22:24:29 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 1.21919 * 1 3 3 O 1.21924 * 120.00312 * 2 1 4 4 C 1.50699 * 119.99723 * 179.73486 * 2 1 3 5 5 C 1.53000 * 109.47241 * 357.42328 * 4 2 1 6 6 C 1.54322 * 109.87997 * 67.67625 * 5 4 2 7 7 C 1.55152 * 102.94584 * 141.60960 * 6 5 4 8 8 C 1.54912 * 101.58060 * 324.49774 * 7 6 5 9 9 N 1.47026 * 109.88352 * 185.47919 * 5 4 2 10 10 S 1.65598 * 125.64623 * 61.62432 * 9 5 4 11 11 O 1.42095 * 106.40144 * 17.83804 * 10 9 5 12 12 O 1.42101 * 106.40432 * 150.75676 * 10 9 5 13 13 C 1.76199 * 107.21830 * 264.29822 * 10 9 5 14 14 C 1.38239 * 119.99841 * 275.28175 * 13 10 9 15 15 C 1.38237 * 119.99455 * 179.97438 * 14 13 10 16 16 C 1.38224 * 120.00655 * 359.97438 * 15 14 13 17 Xx 1.80997 * 120.00374 * 179.97438 * 16 15 14 18 17 F 9.27338 * 164.09323 * 196.70807 * 2 1 3 19 18 F 1.60999 * 90.00013 * 135.00236 * 17 16 15 20 19 F 1.60999 * 89.99987 * 315.00236 * 17 16 15 21 20 F 1.61001 * 90.00405 * 225.00429 * 17 16 15 22 21 F 1.61006 * 89.99771 * 45.00196 * 17 16 15 23 22 C 1.38241 * 119.99905 * 359.95479 * 16 15 14 24 23 C 1.38233 * 119.99902 * 359.86148 * 23 16 15 25 24 H 1.09000 * 109.47741 * 117.42870 * 4 2 1 26 25 H 1.09001 * 109.46840 * 237.43085 * 4 2 1 27 26 H 1.08991 * 109.87666 * 306.50164 * 5 4 2 28 27 H 1.09003 * 110.71798 * 259.97582 * 6 5 4 29 28 H 1.09002 * 110.72453 * 23.24364 * 6 5 4 30 29 H 1.09005 * 111.00469 * 82.56747 * 7 6 5 31 30 H 1.08994 * 111.00702 * 206.42045 * 7 6 5 32 31 H 1.09000 * 110.36506 * 155.84803 * 8 7 6 33 32 H 1.08998 * 110.36206 * 278.16861 * 8 7 6 34 33 H 1.07990 * 119.99967 * 359.97438 * 14 13 10 35 34 H 1.08003 * 119.99222 * 179.97438 * 15 14 13 36 35 H 1.07999 * 120.00204 * 180.02562 * 23 16 15 37 36 H 1.08001 * 120.00154 * 180.02562 * 24 23 16 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 1.8289 1.0559 0.0000 4 6 1.9726 -1.3051 0.0060 5 6 0.9796 -2.4670 0.0763 6 6 0.1679 -2.5435 -1.2340 7 6 0.0387 -4.0709 -1.4741 8 6 1.4048 -4.5841 -0.9543 9 7 1.7059 -3.7378 0.2146 10 16 2.6982 -4.1501 1.4746 11 8 2.3817 -3.2655 2.5406 12 8 2.6308 -5.5646 1.5923 13 6 4.3477 -3.7695 0.9855 14 6 5.0763 -4.6807 0.2440 15 6 6.3702 -4.3819 -0.1401 16 6 6.9352 -3.1719 0.2167 17 9 10.1375 -2.4343 -0.7307 18 9 8.1588 -1.3054 -0.7251 19 9 9.1002 -4.2566 0.1536 20 9 8.9444 -2.2391 1.1973 21 9 8.3148 -3.3230 -1.7688 22 6 6.2060 -2.2601 0.9569 23 6 4.9108 -2.5572 1.3378 24 1 2.5643 -1.3874 -0.9057 25 1 2.6334 -1.3391 0.8723 26 1 0.3079 -2.3297 0.9236 27 1 -0.8144 -2.0887 -1.1062 28 1 0.7102 -2.0691 -2.0520 29 1 -0.7828 -4.4896 -0.8928 30 1 -0.0835 -4.2907 -2.5346 31 1 1.3286 -5.6297 -0.6562 32 1 2.1718 -4.4617 -1.7190 33 1 4.6348 -5.6259 -0.0351 34 1 6.9396 -5.0940 -0.7191 35 1 6.6473 -1.3145 1.2353 36 1 4.3410 -1.8448 1.9158 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 REAL300007727369.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 22:24:29 Heat of formation + Delta-G solvation = 207.471686 kcal Electronic energy + Delta-G solvation = -34200.690732 eV Core-core repulsion = 28401.252437 eV Total energy + Delta-G solvation = -5799.438295 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 20.43 seconds Orbital eigenvalues (eV) -43.15481 -43.01848 -42.92249 -42.83959 -42.59156 -40.50593 -38.85992 -37.62233 -36.79103 -36.18100 -32.51263 -32.39656 -32.21011 -30.97731 -30.67437 -25.77669 -24.12518 -23.82057 -22.08208 -21.03785 -19.60948 -18.49580 -17.97792 -17.37593 -16.86770 -16.12966 -15.96159 -15.56645 -15.22043 -14.82521 -14.71723 -14.18104 -14.00895 -13.92411 -13.75216 -13.54997 -13.48617 -13.39375 -13.28354 -13.11991 -13.01011 -12.91467 -12.88814 -12.79228 -12.59501 -12.48130 -12.45030 -12.36070 -12.35875 -12.28288 -12.16111 -11.77457 -11.65994 -11.22971 -11.14437 -10.95492 -10.75764 -10.67563 -10.44076 -10.40367 -10.18422 -10.15852 -9.06744 -7.74484 -7.62979 -7.22529 -4.08433 -3.58545 -2.70286 -0.68112 -0.06887 -0.02896 2.02299 2.66072 3.15707 3.35605 3.37055 3.50668 3.94347 4.19595 4.43003 4.44866 4.56111 4.72308 4.78447 4.94372 5.03864 5.08822 5.24513 5.32356 5.36758 5.48658 5.72419 5.84610 6.00257 6.00813 6.06308 6.20198 6.41482 6.55823 6.69011 6.80000 6.89050 10.43639 10.79289 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012266 B = 0.003886 C = 0.003439 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2282.204322 B = 7203.202773 C = 8140.967813 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.689 6.689 2 C 0.500 3.500 3 O -0.699 6.699 4 C -0.207 4.207 5 C 0.169 3.831 6 C -0.103 4.103 7 C -0.132 4.132 8 C 0.111 3.889 9 N -1.001 6.001 10 S 2.707 3.293 11 O -0.927 6.927 12 O -0.943 6.943 13 C -0.675 4.675 14 C 0.034 3.966 15 C -0.132 4.132 16 C 0.421 3.579 17 F -0.133 7.133 18 F -0.153 7.153 19 F -0.178 7.178 20 F -0.169 7.169 21 F -0.173 7.173 22 C -0.126 4.126 23 C 0.044 3.956 24 H 0.065 0.935 25 H 0.055 0.945 26 H 0.090 0.910 27 H 0.094 0.906 28 H 0.070 0.930 29 H 0.076 0.924 30 H 0.080 0.920 31 H 0.082 0.918 32 H 0.066 0.934 33 H 0.191 0.809 34 H 0.193 0.807 35 H 0.196 0.804 36 H 0.198 0.802 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.517 -16.668 -0.520 17.277 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 -0.604 6.604 2 C 0.334 3.666 3 O -0.615 6.615 4 C -0.248 4.248 5 C 0.065 3.935 6 C -0.143 4.143 7 C -0.171 4.171 8 C -0.014 4.014 9 N -0.843 5.843 10 S 2.791 3.209 11 O -0.918 6.918 12 O -0.933 6.933 13 C -0.755 4.755 14 C 0.015 3.985 15 C -0.150 4.150 16 C 0.415 3.585 17 F -0.133 7.133 18 F -0.151 7.151 19 F -0.176 7.176 20 F -0.167 7.167 21 F -0.172 7.172 22 C -0.144 4.144 23 C 0.026 3.974 24 H 0.084 0.916 25 H 0.074 0.926 26 H 0.109 0.891 27 H 0.113 0.887 28 H 0.089 0.911 29 H 0.094 0.906 30 H 0.098 0.902 31 H 0.101 0.899 32 H 0.084 0.916 33 H 0.208 0.792 34 H 0.210 0.790 35 H 0.213 0.787 36 H 0.215 0.785 Dipole moment (debyes) X Y Z Total from point charges 4.151 -16.685 0.350 17.197 hybrid contribution 2.498 0.359 -0.935 2.692 sum 6.649 -16.325 -0.585 17.637 Atomic orbital electron populations 1.90625 1.17542 1.90302 1.61965 1.17927 0.86409 0.85667 0.76612 1.90664 1.74110 1.34088 1.62632 1.23294 1.00027 1.00869 1.00639 1.21346 0.92726 0.79042 1.00348 1.22536 1.01997 0.93846 0.95878 1.22826 0.95889 0.97161 1.01215 1.22151 0.98186 0.94210 0.86837 1.58801 1.58879 1.27986 1.38591 1.01969 0.72167 0.73762 0.72957 1.93660 1.81814 1.66253 1.50044 1.93609 1.85892 1.28565 1.85274 1.32296 1.28896 1.02684 1.11638 1.21200 0.87447 0.99134 0.90678 1.22009 0.94180 0.95383 1.03459 1.27192 0.41487 0.93670 0.96199 2.00000 1.91421 1.84545 1.37308 1.99924 1.75685 1.69395 1.70094 1.99920 1.96323 1.61962 1.59433 1.99921 1.97144 1.96538 1.23087 1.99921 1.78790 1.99264 1.39187 1.22143 0.91405 1.03227 0.97636 1.21470 0.88453 0.94758 0.92703 0.91617 0.92645 0.89150 0.88724 0.91108 0.90572 0.90152 0.89940 0.91563 0.79244 0.79022 0.78729 0.78533 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 429. 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 -21.56 15.67 -20.22 -0.32 -21.88 16 2 C 0.50 14.69 7.86 36.01 0.28 14.97 16 3 O -0.70 -23.45 18.00 -20.23 -0.36 -23.82 16 4 C -0.21 -4.33 5.31 -27.88 -0.15 -4.48 16 5 C 0.17 2.94 2.46 -66.95 -0.16 2.78 16 6 C -0.10 -1.62 5.45 -24.90 -0.14 -1.76 16 7 C -0.13 -1.39 7.09 -24.58 -0.17 -1.56 16 8 C 0.11 1.06 7.14 -2.53 -0.02 1.05 16 9 N -1.00 -12.79 3.40 -104.42 -0.35 -13.14 16 10 S 2.71 32.43 5.43 -107.50 -0.58 31.85 16 11 O -0.93 -14.28 16.08 -57.17 -0.92 -15.20 16 12 O -0.94 -11.50 16.85 -57.17 -0.96 -12.46 16 13 C -0.68 -6.25 5.97 -39.58 -0.24 -6.49 16 14 C 0.03 0.22 9.52 -39.58 -0.38 -0.15 16 15 C -0.13 -1.01 8.62 -39.59 -0.34 -1.35 16 16 C 0.42 4.58 4.82 -39.59 -0.19 4.39 16 17 F -0.13 -2.60 16.66 2.25 0.04 -2.56 16 18 F -0.15 -2.62 15.31 2.25 0.03 -2.59 16 19 F -0.18 -2.80 15.31 2.25 0.03 -2.77 16 20 F -0.17 -2.77 15.31 2.25 0.03 -2.73 16 21 F -0.17 -2.80 15.32 2.25 0.03 -2.76 16 22 C -0.13 -1.23 8.62 -39.58 -0.34 -1.57 16 23 C 0.04 0.43 8.77 -39.58 -0.35 0.08 16 24 H 0.07 1.25 8.01 -51.93 -0.42 0.83 16 25 H 0.06 1.04 5.37 -51.93 -0.28 0.76 16 26 H 0.09 1.77 7.96 -51.93 -0.41 1.35 16 27 H 0.09 1.67 7.67 -51.93 -0.40 1.27 16 28 H 0.07 1.14 7.76 -51.93 -0.40 0.74 16 29 H 0.08 0.76 8.14 -51.93 -0.42 0.34 16 30 H 0.08 0.67 8.14 -51.93 -0.42 0.25 16 31 H 0.08 0.63 7.81 -51.93 -0.41 0.23 16 32 H 0.07 0.50 8.14 -51.93 -0.42 0.08 16 33 H 0.19 0.61 7.74 -52.49 -0.41 0.20 16 34 H 0.19 1.11 7.40 -52.48 -0.39 0.72 16 35 H 0.20 1.73 7.40 -52.49 -0.39 1.34 16 36 H 0.20 1.86 6.57 -52.49 -0.34 1.51 16 LS Contribution 333.07 15.07 5.02 5.02 Total: -1.00 -41.91 333.07 -5.61 -47.52 By element: Atomic # 1 Polarization: 14.73 SS G_CDS: -5.11 Total: 9.62 kcal Atomic # 6 Polarization: 8.09 SS G_CDS: -2.19 Total: 5.90 kcal Atomic # 7 Polarization: -12.79 SS G_CDS: -0.35 Total: -13.14 kcal Atomic # 8 Polarization: -70.79 SS G_CDS: -2.56 Total: -73.35 kcal Atomic # 9 Polarization: -13.59 SS G_CDS: 0.18 Total: -13.41 kcal Atomic # 16 Polarization: 32.43 SS G_CDS: -0.58 Total: 31.85 kcal Total LS contribution 5.02 Total: 5.02 kcal Total: -41.91 -5.61 -47.52 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. REAL300007727369.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 254.993 kcal (2) G-P(sol) polarization free energy of solvation -41.912 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.082 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.522 kcal (6) G-S(sol) free energy of system = (1) + (5) 207.472 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.44 seconds