Wall clock time and date at job start Tue Jan 14 2020 12:17:08 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 1.53006 * 1 3 3 H 1.09001 * 109.46801 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99792 * 2 1 3 5 5 N 1.46504 * 109.46795 * 174.99907 * 4 2 1 6 6 C 1.34774 * 120.00039 * 180.02562 * 5 4 2 7 7 O 1.21287 * 120.00216 * 0.02562 * 6 5 4 8 8 C 1.50700 * 120.00355 * 179.97438 * 6 5 4 9 9 S 1.80994 * 109.47495 * 179.97438 * 8 6 5 10 10 C 1.76205 * 100.00225 * 180.02562 * 9 8 6 11 11 N 1.30184 * 125.67233 * 0.31041 * 10 9 8 12 12 N 1.40169 * 108.02886 * 179.97438 * 11 10 9 13 13 C 1.34906 * 107.41146 * 359.97438 * 12 11 10 14 14 O 1.21829 * 126.21423 * 179.97438 * 13 12 11 15 15 N 1.34787 * 107.57436 * 359.73153 * 13 12 11 16 16 N 1.46496 * 109.46995 * 239.99855 * 2 1 3 17 17 C 1.34779 * 119.99965 * 85.00573 * 16 2 1 18 18 O 1.21276 * 120.00091 * 359.97438 * 17 16 2 19 19 C 1.50698 * 119.99670 * 179.97438 * 17 16 2 20 Xx 1.81008 * 109.46889 * 179.97438 * 19 17 16 21 20 F 6.49537 * 100.95711 * 283.31634 * 2 1 3 22 21 F 1.61000 * 89.99602 * 45.00153 * 20 19 17 23 22 F 1.60998 * 90.00047 * 225.00171 * 20 19 17 24 23 F 1.61004 * 89.99733 * 134.99962 * 20 19 17 25 24 F 1.61005 * 89.99916 * 315.00018 * 20 19 17 26 25 H 1.09001 * 109.47002 * 59.99846 * 1 2 3 27 26 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47050 * 300.00112 * 1 2 3 29 28 H 1.08997 * 109.47756 * 294.99575 * 4 2 1 30 29 H 1.09001 * 109.47317 * 55.00458 * 4 2 1 31 30 H 0.97002 * 120.00414 * 359.97438 * 5 4 2 32 31 H 1.08999 * 109.47131 * 300.00410 * 8 6 5 33 32 H 1.09005 * 109.46978 * 60.00111 * 8 6 5 34 33 H 0.97007 * 126.29678 * 179.97438 * 12 11 10 35 34 H 0.97003 * 119.99991 * 264.99646 * 16 2 1 36 35 H 1.08999 * 109.47222 * 299.99529 * 19 17 16 37 36 H 1.09005 * 109.47434 * 60.00122 * 19 17 16 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 1.5301 0.0000 0.0000 3 1 1.8933 1.0277 0.0000 4 6 2.0399 -0.7212 1.2493 5 7 3.5000 -0.8264 1.1907 6 6 4.1729 -1.4292 2.1908 7 8 3.5697 -1.8850 3.1392 8 6 5.6748 -1.5379 2.1302 9 16 6.2781 -2.3910 3.6082 10 6 8.0099 -2.3781 3.2834 11 7 8.5819 -1.8601 2.2350 12 7 9.9647 -2.0557 2.3541 13 6 10.1816 -2.7087 3.5145 14 8 11.2640 -3.0521 3.9558 15 7 8.9837 -2.9075 4.0996 16 7 2.0184 -0.6906 -1.1961 17 6 2.1472 -0.0183 -2.3571 18 8 1.8584 1.1584 -2.4117 19 6 2.6500 -0.7286 -3.5874 20 9 2.7647 1.4688 -6.2055 21 9 3.3898 1.5376 -4.0177 22 9 2.0306 -0.6692 -5.9286 23 9 4.1688 -0.1178 -5.3730 24 9 1.2516 0.9863 -4.5733 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5139 0.8900 28 1 1.7517 -0.1583 2.1370 29 1 1.6053 -1.7198 1.2952 30 1 3.9824 -0.4629 0.4317 31 1 5.9628 -2.1007 1.2424 32 1 6.1098 -0.5395 2.0845 33 1 10.6414 -1.7734 1.7189 34 1 2.2491 -1.6318 -1.1525 35 1 3.6493 -1.1204 -3.3977 36 1 1.9777 -1.5509 -3.8325 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. 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 REAL300025009934.mol2 37 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 12:17:08 Heat of formation + Delta-G solvation = 294.840669 kcal Electronic energy + Delta-G solvation = -32550.115835 eV Core-core repulsion = 26628.595594 eV Total energy + Delta-G solvation = -5921.520241 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 6.06 seconds Orbital eigenvalues (eV) -43.50740 -43.40600 -43.04229 -42.91054 -42.48378 -41.13854 -39.83532 -39.39301 -37.28615 -34.94921 -34.55880 -32.81556 -30.41454 -30.10204 -29.72238 -27.92177 -26.44015 -22.72160 -21.72821 -21.46528 -20.85031 -19.40613 -18.74277 -17.74082 -17.07806 -17.03274 -16.71642 -16.17713 -15.80597 -15.25465 -15.20425 -14.68811 -14.33979 -14.26214 -14.10895 -13.93899 -13.84809 -13.77774 -13.63421 -13.51318 -13.45918 -13.35166 -13.24560 -12.93958 -12.91385 -12.78443 -12.54300 -12.50226 -12.44122 -12.28405 -12.25377 -11.84117 -11.63512 -11.22134 -11.20904 -10.85891 -10.84708 -10.41420 -10.20076 -10.05905 -10.04413 -9.60962 -8.76640 -8.40344 -7.92855 -7.01055 -6.31032 -4.25013 -3.79842 -2.59275 1.11282 1.42800 1.79345 2.35441 2.77849 2.82413 3.00855 3.08725 3.21543 3.62373 3.77169 4.24125 4.39777 4.49251 4.72974 4.77887 4.85253 5.06176 5.13567 5.16042 5.23814 5.35463 5.46939 5.48509 5.88522 6.04041 6.74075 6.93194 6.97116 7.53790 7.84497 8.09359 8.46145 9.92862 10.24022 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.011045 B = 0.002217 C = 0.001905 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2534.383864 B =12628.112929 C =14691.741328 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C 0.136 3.864 3 H 0.107 0.893 4 C 0.112 3.888 5 N -0.737 5.737 6 C 0.537 3.463 7 O -0.515 6.515 8 C -0.155 4.155 9 S 0.059 5.941 10 C 0.200 3.800 11 N -0.397 5.397 12 N -0.584 5.584 13 C 0.580 3.420 14 O -0.646 6.646 15 N -0.651 5.651 16 N -0.712 5.712 17 C 0.465 3.535 18 O -0.438 6.438 19 C 0.361 3.639 20 F -0.027 7.027 21 F -0.148 7.148 22 F -0.155 7.155 23 F -0.266 7.266 24 F -0.173 7.173 25 H 0.070 0.930 26 H 0.067 0.933 27 H 0.080 0.920 28 H 0.094 0.906 29 H 0.082 0.918 30 H 0.403 0.597 31 H 0.117 0.883 32 H 0.118 0.882 33 H 0.404 0.596 34 H 0.411 0.589 35 H 0.186 0.814 36 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -25.754 3.450 -15.304 30.156 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 -0.224 4.224 2 C 0.033 3.967 3 H 0.125 0.875 4 C -0.012 4.012 5 N -0.392 5.392 6 C 0.323 3.677 7 O -0.389 6.389 8 C -0.307 4.307 9 S 0.284 5.716 10 C -0.193 4.193 11 N -0.241 5.241 12 N -0.334 5.334 13 C 0.272 3.728 14 O -0.530 6.530 15 N -0.425 5.425 16 N -0.368 5.368 17 C 0.247 3.753 18 O -0.309 6.309 19 C 0.313 3.687 20 F -0.027 7.027 21 F -0.146 7.146 22 F -0.155 7.155 23 F -0.263 7.263 24 F -0.170 7.170 25 H 0.089 0.911 26 H 0.086 0.914 27 H 0.098 0.902 28 H 0.112 0.888 29 H 0.100 0.900 30 H 0.237 0.763 31 H 0.135 0.865 32 H 0.136 0.864 33 H 0.244 0.756 34 H 0.247 0.753 35 H 0.203 0.797 36 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges -26.602 3.427 -13.466 30.013 hybrid contribution 1.951 0.869 -2.666 3.416 sum -24.651 4.296 -16.132 29.772 Atomic orbital electron populations 1.22162 0.92796 1.03395 1.04069 1.21545 0.95758 0.98131 0.81235 0.87500 1.21731 0.80550 1.01986 0.96971 1.45884 1.07037 1.61655 1.24601 1.19953 0.88727 0.77101 0.81938 1.90769 1.69678 1.46209 1.32293 1.23518 0.94291 1.07489 1.05391 1.85684 0.90544 1.72494 1.22878 1.25923 0.99377 0.99583 0.94431 1.76838 0.89793 1.33295 1.24184 1.48613 1.04583 1.56738 1.23449 1.19509 0.89776 0.82430 0.81073 1.90711 1.26747 1.64325 1.71186 1.74370 0.96720 1.40838 1.30551 1.45976 1.68056 1.14859 1.07942 1.20340 0.81315 0.89390 0.84268 1.91052 1.44800 1.13892 1.81107 1.30984 1.09355 0.68473 0.59844 1.99969 1.94164 1.97619 1.10990 1.99908 1.98668 1.96054 1.19957 1.99957 1.35600 1.87967 1.91953 1.99929 1.34810 1.97507 1.94056 1.99927 1.88358 1.62420 1.66317 0.91068 0.91407 0.90155 0.88816 0.90014 0.76275 0.86496 0.86413 0.75570 0.75300 0.79688 0.80005 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 118. 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 -0.17 -0.30 9.48 37.16 0.35 0.05 16 2 C 0.14 0.26 2.73 -67.93 -0.19 0.08 16 3 H 0.11 0.38 7.58 -51.93 -0.39 -0.02 16 4 C 0.11 0.39 5.23 -4.04 -0.02 0.37 16 5 N -0.74 -4.02 5.39 -60.29 -0.32 -4.34 16 6 C 0.54 5.75 7.85 -10.99 -0.09 5.67 16 7 O -0.52 -7.42 15.86 5.55 0.09 -7.33 16 8 C -0.16 -2.03 5.67 36.01 0.20 -1.83 16 9 S 0.06 1.15 21.45 -107.50 -2.31 -1.16 16 10 C 0.20 5.10 8.33 -88.20 -0.73 4.36 16 11 N -0.40 -9.82 11.98 30.72 0.37 -9.45 16 12 N -0.58 -15.55 7.39 27.70 0.20 -15.34 16 13 C 0.58 18.15 9.41 -86.79 -0.82 17.33 16 14 O -0.65 -21.97 18.06 5.07 0.09 -21.87 16 15 N -0.65 -19.85 11.63 -16.34 -0.19 -20.04 16 16 N -0.71 0.08 4.52 -53.81 -0.24 -0.17 16 17 C 0.47 1.23 7.12 -10.99 -0.08 1.16 16 18 O -0.44 -3.59 12.13 5.56 0.07 -3.52 16 19 C 0.36 0.26 5.47 36.00 0.20 0.46 16 20 F -0.03 -0.40 16.66 2.25 0.04 -0.36 16 21 F -0.15 -1.85 13.71 2.25 0.03 -1.82 16 22 F -0.16 -1.51 15.88 2.25 0.04 -1.48 16 23 F -0.27 -3.11 15.87 2.25 0.04 -3.07 16 24 F -0.17 -2.01 13.71 2.25 0.03 -1.98 16 25 H 0.07 0.25 8.14 -51.93 -0.42 -0.18 16 26 H 0.07 0.06 8.14 -51.93 -0.42 -0.36 16 27 H 0.08 0.14 8.14 -51.93 -0.42 -0.29 16 28 H 0.09 0.42 8.14 -51.93 -0.42 0.00 16 29 H 0.08 0.26 8.14 -51.93 -0.42 -0.17 16 30 H 0.40 1.37 8.14 -40.82 -0.33 1.04 16 31 H 0.12 1.38 8.14 -51.92 -0.42 0.96 16 32 H 0.12 1.51 8.14 -51.91 -0.42 1.08 16 33 H 0.40 9.31 8.96 -182.54 -1.64 7.68 16 34 H 0.41 -1.34 8.60 -40.82 -0.35 -1.69 16 35 H 0.19 -0.65 7.65 -51.93 -0.40 -1.05 16 36 H 0.18 -0.84 7.65 -51.93 -0.40 -1.24 16 LS Contribution 351.10 15.07 5.29 5.29 Total: -1.00 -48.80 351.10 -4.42 -53.22 By element: Atomic # 1 Polarization: 12.24 SS G_CDS: -6.47 Total: 5.78 kcal Atomic # 6 Polarization: 28.81 SS G_CDS: -1.17 Total: 27.64 kcal Atomic # 7 Polarization: -49.15 SS G_CDS: -0.19 Total: -49.34 kcal Atomic # 8 Polarization: -32.97 SS G_CDS: 0.25 Total: -32.73 kcal Atomic # 9 Polarization: -8.88 SS G_CDS: 0.17 Total: -8.71 kcal Atomic # 16 Polarization: 1.15 SS G_CDS: -2.31 Total: -1.16 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -48.80 -4.42 -53.22 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. REAL300025009934.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 348.063 kcal (2) G-P(sol) polarization free energy of solvation -48.804 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.258 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.418 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.222 kcal (6) G-S(sol) free energy of system = (1) + (5) 294.841 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.06 seconds