Wall clock time and date at job start Mon Jan 13 2020 23:06:26 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 1.31004 * 1 3 3 C 1.51955 * 127.92123 * 2 1 4 4 C 1.53821 * 104.63842 * 207.62128 * 3 2 1 5 5 H 1.08995 * 109.89519 * 102.31567 * 4 3 2 6 6 C 1.50697 * 109.89033 * 223.34864 * 4 3 2 7 7 O 1.21926 * 120.00201 * 88.54757 * 6 4 3 8 8 O 1.21922 * 120.00177 * 268.54114 * 6 4 3 9 9 N 1.46882 * 107.20865 * 342.91404 * 4 3 2 10 10 S 1.65604 * 125.66842 * 179.29342 * 9 4 3 11 11 O 1.42095 * 106.39803 * 203.53965 * 10 9 4 12 12 O 1.42097 * 106.40141 * 336.45847 * 10 9 4 13 13 C 1.76196 * 107.21873 * 89.99930 * 10 9 4 14 14 C 1.38240 * 120.00003 * 270.27287 * 13 10 9 15 15 C 1.38230 * 119.99913 * 179.97438 * 14 13 10 16 16 C 1.38241 * 120.00134 * 359.97438 * 15 14 13 17 Xx 1.80998 * 119.99855 * 179.97438 * 16 15 14 18 17 F 9.91898 * 117.99784 * 329.72602 * 3 1 2 19 18 F 1.60998 * 90.00111 * 134.99610 * 17 16 15 20 19 F 1.61006 * 90.00124 * 314.99618 * 17 16 15 21 20 F 1.60999 * 89.99700 * 224.99632 * 17 16 15 22 21 F 1.60999 * 90.00300 * 44.99632 * 17 16 15 23 22 C 1.38233 * 119.99874 * 359.94761 * 16 15 14 24 23 C 1.38233 * 119.99879 * 359.86672 * 23 16 15 25 24 C 1.47147 * 108.62330 * 359.03197 * 9 4 3 26 25 H 1.08005 * 119.99846 * 180.29788 * 1 2 3 27 26 H 1.07995 * 120.00080 * 0.02620 * 1 2 3 28 27 H 1.09002 * 110.40599 * 326.40464 * 3 2 1 29 28 H 1.08999 * 110.40675 * 88.83002 * 3 2 1 30 29 H 1.07993 * 119.99904 * 359.97438 * 14 13 10 31 30 H 1.08006 * 119.99957 * 179.97438 * 15 14 13 32 31 H 1.07999 * 119.99711 * 180.02562 * 23 16 15 33 32 H 1.07999 * 119.99370 * 179.97438 * 24 23 16 34 33 H 1.08998 * 110.00015 * 259.19564 * 25 9 4 35 34 H 1.09003 * 109.99905 * 137.84241 * 25 9 4 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 1.3100 0.0000 0.0000 3 6 2.2439 1.1987 0.0000 4 6 3.5231 0.6949 -0.6900 5 1 3.5567 1.0557 -1.7180 6 6 4.7359 1.1782 0.0626 7 8 5.1886 0.5147 0.9799 8 8 5.2646 2.2326 -0.2458 9 7 3.4746 -0.7730 -0.6768 10 16 4.6198 -1.7828 -1.3183 11 8 3.9631 -3.0134 -1.5890 12 8 5.3052 -1.0326 -2.3115 13 6 5.7937 -2.1144 -0.0469 14 6 6.8941 -1.2923 0.1094 15 6 7.8148 -1.5522 1.1071 16 6 7.6350 -2.6338 1.9490 17 9 9.9149 -3.2788 4.4153 18 9 7.6406 -3.2224 4.2989 19 9 10.0414 -2.7265 2.2112 20 9 8.8233 -4.5361 2.8639 21 9 8.8586 -1.4128 3.6462 22 6 6.5338 -3.4549 1.7938 23 6 5.6111 -3.1928 0.7984 24 6 2.2423 -1.1964 0.0068 25 1 -0.5400 -0.9354 0.0049 26 1 -0.5400 0.9353 -0.0004 27 1 1.8062 2.0215 -0.5653 28 1 2.4610 1.5113 1.0214 29 1 7.0344 -0.4471 -0.5480 30 1 8.6748 -0.9102 1.2290 31 1 6.3931 -4.2997 2.4518 32 1 4.7510 -3.8345 0.6769 33 1 2.4677 -1.4958 1.0303 34 1 1.7830 -2.0252 -0.5321 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. 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 REAL300007980520.mol2 35 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 23:06:26 Heat of formation + Delta-G solvation = 238.406973 kcal Electronic energy + Delta-G solvation = -33925.169097 eV Core-core repulsion = 28154.383736 eV Total energy + Delta-G solvation = -5770.785362 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 6.77 seconds Orbital eigenvalues (eV) -43.11353 -43.02021 -42.43799 -42.33552 -42.04149 -39.84832 -38.96538 -37.30879 -36.51129 -35.85274 -32.81456 -32.39318 -31.85986 -31.53146 -29.51801 -26.12587 -23.51064 -23.23935 -22.83164 -19.66503 -18.95141 -18.42780 -17.88423 -17.03915 -16.30808 -15.63825 -15.39173 -15.16124 -14.87352 -14.43199 -14.24973 -14.15692 -14.01828 -13.85504 -13.63775 -13.47323 -13.36978 -13.21019 -13.03469 -12.90320 -12.86985 -12.67283 -12.58917 -12.39480 -12.14345 -12.12186 -12.08361 -11.98135 -11.89679 -11.83520 -11.65760 -11.62992 -11.32655 -11.12194 -11.04202 -10.68596 -10.64024 -10.02329 -9.73068 -9.60840 -9.29680 -8.96049 -8.05246 -7.89067 -7.29909 -3.78945 -3.39982 -2.07461 -0.03841 0.44626 0.61480 2.23839 2.65140 3.06036 3.75720 3.79241 3.95450 4.07663 4.41973 4.57473 4.67075 4.93963 4.99987 5.06881 5.11873 5.35750 5.38041 5.46993 5.54141 5.62633 5.65242 5.81117 5.95222 5.97439 6.04081 6.11605 6.36820 6.47495 6.59957 6.70992 6.92283 10.05884 10.46364 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.015128 B = 0.003895 C = 0.003759 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1850.398051 B = 7186.185115 C = 7447.396451 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.182 4.182 2 C -0.118 4.118 3 C -0.078 4.078 4 C 0.078 3.922 5 H 0.081 0.919 6 C 0.480 3.520 7 O -0.682 6.682 8 O -0.675 6.675 9 N -0.975 5.975 10 S 2.720 3.280 11 O -0.954 6.954 12 O -0.937 6.937 13 C -0.659 4.659 14 C 0.100 3.900 15 C -0.127 4.127 16 C 0.423 3.577 17 F -0.033 7.033 18 F -0.125 7.125 19 F -0.196 7.196 20 F -0.258 7.258 21 F -0.193 7.193 22 C -0.144 4.144 23 C 0.030 3.970 24 C 0.150 3.850 25 H 0.104 0.896 26 H 0.106 0.894 27 H 0.080 0.920 28 H 0.088 0.912 29 H 0.186 0.814 30 H 0.183 0.817 31 H 0.181 0.819 32 H 0.184 0.816 33 H 0.079 0.921 34 H 0.083 0.917 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.101 -7.908 -1.869 10.791 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 -0.219 4.219 2 C -0.120 4.120 3 C -0.116 4.116 4 C -0.030 4.030 5 H 0.099 0.901 6 C 0.313 3.687 7 O -0.598 6.598 8 O -0.588 6.588 9 N -0.815 5.815 10 S 2.807 3.193 11 O -0.944 6.944 12 O -0.927 6.927 13 C -0.741 4.741 14 C 0.082 3.918 15 C -0.146 4.146 16 C 0.416 3.584 17 F -0.033 7.033 18 F -0.124 7.124 19 F -0.194 7.194 20 F -0.255 7.255 21 F -0.190 7.190 22 C -0.162 4.162 23 C 0.012 3.988 24 C 0.025 3.975 25 H 0.122 0.878 26 H 0.124 0.876 27 H 0.099 0.901 28 H 0.106 0.894 29 H 0.203 0.797 30 H 0.200 0.800 31 H 0.198 0.802 32 H 0.201 0.799 33 H 0.097 0.903 34 H 0.101 0.899 Dipole moment (debyes) X Y Z Total from point charges -6.617 -8.131 -2.545 10.788 hybrid contribution 0.951 -0.107 1.834 2.069 sum -5.665 -8.239 -0.711 10.024 Atomic orbital electron populations 1.23015 0.93402 1.02241 1.03247 1.22307 0.94349 0.96317 0.99026 1.21300 0.92386 0.95853 1.02093 1.22964 1.01248 0.76922 1.01846 0.90086 1.18494 0.82692 0.84851 0.82653 1.90660 1.68968 1.63691 1.36521 1.90725 1.64156 1.29522 1.74398 1.58012 1.31936 1.17555 1.73970 1.01360 0.72326 0.72451 0.73200 1.93574 1.74130 1.43491 1.83249 1.93620 1.73860 1.71406 1.53841 1.31783 1.15995 1.04068 1.22226 1.21080 0.86141 0.94087 0.90538 1.21875 1.04019 0.96632 0.92042 1.27166 0.68290 0.95049 0.67912 1.99963 1.97263 1.96446 1.09630 1.99952 1.99580 1.18350 1.94523 1.99915 1.95860 1.96269 1.27378 1.99924 1.90361 1.69693 1.65567 1.99930 1.78717 1.49401 1.90998 1.21751 0.90237 1.03153 1.01098 1.21032 0.95873 0.94335 0.87596 1.20658 0.83309 0.95865 0.97651 0.87754 0.87569 0.90136 0.89412 0.79741 0.79964 0.80169 0.79920 0.90344 0.89891 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 142. 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 -0.18 -1.95 14.61 29.01 0.42 -1.53 16 2 C -0.12 -1.63 6.20 -99.97 -0.62 -2.24 16 3 C -0.08 -1.32 6.32 -26.83 -0.17 -1.49 16 4 C 0.08 1.59 3.36 -68.45 -0.23 1.36 16 5 H 0.08 1.66 8.14 -51.93 -0.42 1.24 16 6 C 0.48 12.49 6.66 36.00 0.24 12.73 16 7 O -0.68 -17.89 13.93 -20.23 -0.28 -18.17 16 8 O -0.67 -20.50 18.00 -20.23 -0.36 -20.86 16 9 N -0.98 -16.91 3.10 -108.06 -0.34 -17.25 16 10 S 2.72 45.11 5.60 -107.50 -0.60 44.51 16 11 O -0.95 -14.96 16.69 -57.17 -0.95 -15.91 16 12 O -0.94 -18.14 16.87 -57.17 -0.96 -19.11 16 13 C -0.66 -10.16 5.13 -39.58 -0.20 -10.36 16 14 C 0.10 1.67 6.98 -39.58 -0.28 1.40 16 15 C -0.13 -2.05 8.62 -39.58 -0.34 -2.39 16 16 C 0.42 6.84 4.82 -39.58 -0.19 6.65 16 17 F -0.03 -0.68 16.66 2.25 0.04 -0.65 16 18 F -0.12 -2.37 15.31 2.25 0.03 -2.33 16 19 F -0.20 -3.91 15.31 2.25 0.03 -3.88 16 20 F -0.26 -4.99 15.31 2.25 0.03 -4.96 16 21 F -0.19 -4.05 15.31 2.25 0.03 -4.02 16 22 C -0.14 -1.87 8.62 -39.58 -0.34 -2.21 16 23 C 0.03 0.37 9.52 -39.58 -0.38 -0.01 16 24 C 0.15 2.10 6.91 -4.36 -0.03 2.07 16 25 H 0.10 0.91 8.06 -52.48 -0.42 0.49 16 26 H 0.11 1.01 8.06 -52.49 -0.42 0.59 16 27 H 0.08 1.22 8.14 -51.93 -0.42 0.80 16 28 H 0.09 1.61 7.76 -51.93 -0.40 1.21 16 29 H 0.19 3.25 7.51 -52.49 -0.39 2.85 16 30 H 0.18 2.77 7.40 -52.48 -0.39 2.38 16 31 H 0.18 1.91 7.40 -52.49 -0.39 1.52 16 32 H 0.18 1.53 7.62 -52.49 -0.40 1.13 16 33 H 0.08 1.02 8.14 -51.93 -0.42 0.59 16 34 H 0.08 0.97 7.89 -51.93 -0.41 0.56 16 LS Contribution 325.96 15.07 4.91 4.91 Total: -1.00 -35.35 325.96 -5.03 -40.38 By element: Atomic # 1 Polarization: 17.85 SS G_CDS: -4.50 Total: 13.35 kcal Atomic # 6 Polarization: 6.09 SS G_CDS: -2.11 Total: 3.98 kcal Atomic # 7 Polarization: -16.91 SS G_CDS: -0.34 Total: -17.25 kcal Atomic # 8 Polarization: -71.49 SS G_CDS: -2.56 Total: -74.05 kcal Atomic # 9 Polarization: -16.00 SS G_CDS: 0.18 Total: -15.83 kcal Atomic # 16 Polarization: 45.11 SS G_CDS: -0.60 Total: 44.51 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -35.35 -5.03 -40.38 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. REAL300007980520.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 278.789 kcal (2) G-P(sol) polarization free energy of solvation -35.355 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 243.434 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.027 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.382 kcal (6) G-S(sol) free energy of system = (1) + (5) 238.407 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.78 seconds