Wall clock time and date at job start Wed Jan 15 2020 12:55:43 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 C 1.54896 * 129.08878 * 30.05546 * 4 2 1 6 6 C 1.54893 * 78.60334 * 180.46048 * 5 4 2 7 7 N 1.46497 * 129.09122 * 179.54876 * 6 5 4 8 8 S 1.65601 * 120.00025 * 180.02562 * 7 6 5 9 9 O 1.42100 * 106.40248 * 178.53769 * 8 7 6 10 10 O 1.42097 * 106.40217 * 311.45602 * 8 7 6 11 11 C 1.76200 * 107.22015 * 64.99847 * 8 7 6 12 12 C 1.38236 * 119.99761 * 270.27449 * 11 8 7 13 13 C 1.38237 * 119.99825 * 179.97438 * 12 11 8 14 14 C 1.38234 * 120.00103 * 359.97438 * 13 12 11 15 Xx 1.80994 * 120.00299 * 179.97438 * 14 13 12 16 15 F 9.49541 * 107.52437 * 109.74340 * 2 1 3 17 16 F 1.61000 * 90.00471 * 134.99511 * 15 14 13 18 17 F 1.61000 * 89.99877 * 314.99439 * 15 14 13 19 18 F 1.61006 * 89.99963 * 224.99677 * 15 14 13 20 19 F 1.60998 * 90.00341 * 44.99391 * 15 14 13 21 20 C 1.38238 * 119.99715 * 359.95104 * 14 13 12 22 21 C 1.38230 * 120.00247 * 359.86399 * 21 14 13 23 22 C 1.54418 * 129.01986 * 149.99885 * 4 2 1 24 23 C 1.54903 * 129.08891 * 269.93810 * 4 2 1 25 24 H 1.08994 * 114.98019 * 292.87101 * 5 4 2 26 25 H 1.08997 * 114.97503 * 68.04770 * 5 4 2 27 26 H 0.96995 * 120.00292 * 359.97438 * 7 6 5 28 27 H 1.07992 * 120.00336 * 359.97438 * 12 11 8 29 28 H 1.08000 * 119.99914 * 179.97438 * 13 12 11 30 29 H 1.08006 * 119.99497 * 180.02562 * 21 14 13 31 30 H 1.08006 * 120.00172 * 179.97438 * 22 21 14 32 31 H 1.08993 * 115.82566 * 292.18958 * 23 4 2 33 32 H 1.09002 * 114.55109 * 67.78958 * 23 4 2 34 33 H 1.09000 * 116.23014 * 291.91447 * 24 4 2 35 34 H 1.09000 * 113.71937 * 67.08172 * 24 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 1.5601 -2.6739 -0.5896 6 6 2.9432 -3.0103 0.0210 7 7 3.6598 -4.2880 0.0372 8 16 5.1447 -4.3955 0.7625 9 8 5.5533 -5.7510 0.6411 10 8 5.9117 -3.3055 0.2698 11 6 4.9074 -4.0995 2.4832 12 6 4.9804 -2.8113 2.9793 13 6 4.7937 -2.5790 4.3292 14 6 4.5336 -3.6348 5.1828 15 9 4.0784 -3.0588 8.5224 16 9 3.0141 -4.3128 6.9434 17 9 5.5656 -2.3487 6.9572 18 9 5.2478 -4.5776 7.2968 19 9 3.3320 -2.0839 6.6038 20 6 4.4591 -4.9228 4.6862 21 6 4.6420 -5.1546 3.3358 22 6 3.3587 -1.6301 -0.5922 23 6 2.4624 -2.1445 1.2124 24 1 0.7121 -3.1523 -0.0996 25 1 1.5170 -2.7080 -1.6781 26 1 3.2642 -5.0712 -0.3762 27 1 5.1832 -1.9864 2.3125 28 1 4.8511 -1.5726 4.7170 29 1 4.2554 -5.7476 5.3531 30 1 4.5842 -6.1610 2.9480 31 1 3.4225 -1.6112 -1.6801 32 1 4.1940 -1.1384 -0.0935 33 1 3.2587 -1.7054 1.8134 34 1 1.6544 -2.5792 1.8008 RHF calculation, no. of doubly occupied orbitals= 65 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 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 REAL300010938701.mol2 35 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 12:55:43 Heat of formation + Delta-G solvation = 308.413856 kcal Electronic energy + Delta-G solvation = -33263.228528 eV Core-core repulsion = 27495.478893 eV Total energy + Delta-G solvation = -5767.749635 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 31.12 seconds Orbital eigenvalues (eV) -43.25655 -43.08788 -43.02216 -42.89127 -42.65099 -41.49953 -40.59293 -37.77965 -36.62882 -36.40490 -33.66150 -32.63444 -32.38296 -32.31835 -25.59820 -25.29929 -24.23634 -23.95561 -23.91496 -20.46453 -19.74655 -18.70525 -17.95099 -17.31600 -16.93962 -16.10520 -15.99801 -15.76784 -15.20964 -14.96679 -14.78466 -14.07779 -13.98905 -13.97173 -13.62218 -13.52532 -13.40470 -13.36027 -13.25354 -13.16767 -13.09414 -13.01385 -12.87078 -12.77658 -12.73831 -12.66320 -12.63094 -12.49446 -12.42983 -12.32634 -12.15176 -11.82813 -11.32446 -11.00750 -10.89086 -10.77521 -10.61074 -10.47342 -10.19674 -10.03178 -9.76722 -9.44766 -7.83542 -7.71181 -7.42575 -4.15440 -3.64280 -2.76875 -0.80128 -0.22749 -0.17555 1.89293 2.36723 3.07611 3.09830 3.26691 3.40198 3.81449 4.09275 4.11523 4.31698 4.34172 4.50477 4.58942 4.60815 4.65272 4.74816 4.91827 5.05740 5.17764 5.20161 5.74945 5.86082 5.89076 6.05547 6.23691 6.25900 6.36284 6.45593 6.60178 6.91649 10.33343 10.77590 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.010368 B = 0.004207 C = 0.003326 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2700.000382 B = 6653.642561 C = 8417.022392 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 0.547 3.453 3 O -0.680 6.680 4 C -0.142 4.142 5 C -0.090 4.090 6 C 0.060 3.940 7 N -1.050 6.050 8 S 2.700 3.300 9 O -0.945 6.945 10 O -0.925 6.925 11 C -0.674 4.674 12 C 0.043 3.957 13 C -0.126 4.126 14 C 0.415 3.585 15 F -0.129 7.129 16 F -0.166 7.166 17 F -0.166 7.166 18 F -0.180 7.180 19 F -0.146 7.146 20 C -0.130 4.130 21 C 0.038 3.962 22 C -0.104 4.104 23 C -0.122 4.122 24 H 0.076 0.924 25 H 0.076 0.924 26 H 0.425 0.575 27 H 0.196 0.804 28 H 0.192 0.808 29 H 0.190 0.810 30 H 0.192 0.808 31 H 0.076 0.924 32 H 0.080 0.920 33 H 0.069 0.931 34 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.669 -16.775 3.092 20.119 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 -0.596 6.596 2 C 0.380 3.620 3 O -0.594 6.594 4 C -0.145 4.145 5 C -0.129 4.129 6 C -0.030 4.030 7 N -0.807 5.807 8 S 2.784 3.216 9 O -0.935 6.935 10 O -0.915 6.915 11 C -0.755 4.755 12 C 0.025 3.975 13 C -0.144 4.144 14 C 0.408 3.592 15 F -0.129 7.129 16 F -0.164 7.164 17 F -0.164 7.164 18 F -0.178 7.178 19 F -0.144 7.144 20 C -0.148 4.148 21 C 0.020 3.980 22 C -0.143 4.143 23 C -0.162 4.162 24 H 0.095 0.905 25 H 0.094 0.906 26 H 0.262 0.738 27 H 0.213 0.787 28 H 0.209 0.791 29 H 0.207 0.793 30 H 0.209 0.791 31 H 0.095 0.905 32 H 0.098 0.902 33 H 0.088 0.912 34 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges 11.357 -16.489 2.798 20.216 hybrid contribution -0.577 -0.460 2.053 2.182 sum 10.780 -16.949 4.851 20.664 Atomic orbital electron populations 1.90674 1.17190 1.89669 1.62027 1.16678 0.85395 0.83354 0.76568 1.90675 1.74154 1.32622 1.61982 1.25863 0.95946 0.98248 0.94488 1.24109 0.92471 0.96094 1.00247 1.24059 0.96651 0.82587 0.99726 1.54337 1.39131 1.16625 1.70630 1.02218 0.72842 0.73951 0.72586 1.93644 1.79842 1.34496 1.85475 1.93675 1.66659 1.54916 1.76223 1.31994 1.13967 0.99930 1.29648 1.21394 0.89289 0.97089 0.89763 1.21973 1.01108 1.02340 0.88995 1.27168 1.01382 0.93394 0.37206 1.99998 1.97466 1.27770 1.87632 1.99923 1.87011 1.31140 1.98325 1.99920 1.83572 1.44601 1.88343 1.99921 1.97777 1.22893 1.97182 1.99924 1.98221 1.32312 1.83978 1.21918 1.02437 0.95615 0.94870 1.21201 0.89949 1.00467 0.86391 1.24682 0.98340 0.90573 1.00727 1.24627 0.99758 0.95805 0.95962 0.90519 0.90571 0.73837 0.78687 0.79107 0.79268 0.79075 0.90535 0.90161 0.91234 0.90407 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 691. 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 -22.68 18.00 -20.23 -0.36 -23.04 16 2 C 0.55 16.49 8.17 36.00 0.29 16.78 16 3 O -0.68 -22.56 18.00 -20.23 -0.36 -22.93 16 4 C -0.14 -3.05 3.44 -172.24 -0.59 -3.64 16 5 C -0.09 -1.49 7.84 -25.97 -0.20 -1.69 16 6 C 0.06 0.80 4.33 -147.17 -0.64 0.16 16 7 N -1.05 -9.53 6.19 -12.72 -0.08 -9.61 16 8 S 2.70 23.72 5.74 -107.50 -0.62 23.11 16 9 O -0.94 -9.04 17.28 -57.17 -0.99 -10.03 16 10 O -0.92 -10.94 16.84 -57.17 -0.96 -11.91 16 11 C -0.67 -4.75 5.86 -39.58 -0.23 -4.99 16 12 C 0.04 0.32 7.38 -39.58 -0.29 0.03 16 13 C -0.13 -1.05 8.62 -39.58 -0.34 -1.39 16 14 C 0.42 4.07 4.82 -39.58 -0.19 3.88 16 15 F -0.13 -2.45 16.66 2.25 0.04 -2.41 16 16 F -0.17 -2.57 15.32 2.25 0.03 -2.54 16 17 F -0.17 -2.59 15.30 2.25 0.03 -2.56 16 18 F -0.18 -2.71 15.31 2.25 0.03 -2.67 16 19 F -0.15 -2.40 15.32 2.25 0.03 -2.37 16 20 C -0.13 -0.85 8.62 -39.58 -0.34 -1.20 16 21 C 0.04 0.19 9.52 -39.59 -0.38 -0.18 16 22 C -0.10 -1.80 7.68 -25.48 -0.20 -1.99 16 23 C -0.12 -1.92 7.35 -25.95 -0.19 -2.11 16 24 H 0.08 1.21 7.94 -51.93 -0.41 0.80 16 25 H 0.08 1.19 7.93 -51.93 -0.41 0.78 16 26 H 0.42 2.70 8.96 -34.47 -0.31 2.39 16 27 H 0.20 1.29 6.94 -52.49 -0.36 0.93 16 28 H 0.19 1.45 7.40 -52.49 -0.39 1.06 16 29 H 0.19 0.94 7.40 -52.48 -0.39 0.55 16 30 H 0.19 0.35 7.62 -52.48 -0.40 -0.05 16 31 H 0.08 1.28 7.95 -51.93 -0.41 0.87 16 32 H 0.08 1.34 7.93 -51.93 -0.41 0.92 16 33 H 0.07 0.94 5.28 -51.93 -0.27 0.66 16 34 H 0.08 1.17 7.93 -51.93 -0.41 0.76 16 LS Contribution 326.84 15.07 4.93 4.93 Total: -1.00 -42.94 326.84 -5.76 -48.70 By element: Atomic # 1 Polarization: 13.85 SS G_CDS: -4.18 Total: 9.67 kcal Atomic # 6 Polarization: 6.95 SS G_CDS: -3.30 Total: 3.66 kcal Atomic # 7 Polarization: -9.53 SS G_CDS: -0.08 Total: -9.61 kcal Atomic # 8 Polarization: -65.23 SS G_CDS: -2.68 Total: -67.91 kcal Atomic # 9 Polarization: -12.72 SS G_CDS: 0.18 Total: -12.54 kcal Atomic # 16 Polarization: 23.72 SS G_CDS: -0.62 Total: 23.11 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -42.94 -5.76 -48.70 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. REAL300010938701.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 357.115 kcal (2) G-P(sol) polarization free energy of solvation -42.944 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 314.171 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.757 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.701 kcal (6) G-S(sol) free energy of system = (1) + (5) 308.414 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.12 seconds