Wall clock time and date at job start Thu Jan 16 2020 19:47:32 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 O 1.42905 * 1 3 3 C 1.42901 * 114.00134 * 2 1 4 4 C 1.52996 * 109.47091 * 179.97438 * 3 2 1 5 5 H 1.08995 * 109.47203 * 184.99963 * 4 3 2 6 6 N 1.46500 * 109.47197 * 64.99872 * 4 3 2 7 7 S 1.65604 * 120.00027 * 144.99774 * 6 4 3 8 8 O 1.42097 * 106.40019 * 178.54271 * 7 6 4 9 9 O 1.42098 * 106.40100 * 311.46798 * 7 6 4 10 10 C 1.76200 * 107.21608 * 65.00411 * 7 6 4 11 11 C 1.38234 * 120.00087 * 270.27314 * 10 7 6 12 12 C 1.38234 * 120.00352 * 179.97438 * 11 10 7 13 13 C 1.38230 * 119.99667 * 359.97438 * 12 11 10 14 Xx 1.81004 * 119.99928 * 179.97438 * 13 12 11 15 14 F 9.99947 * 130.38433 * 336.73561 * 3 1 2 16 15 F 1.61003 * 89.99816 * 135.00051 * 14 13 12 17 16 F 1.60990 * 90.00111 * 315.00268 * 14 13 12 18 17 F 1.60999 * 90.00079 * 224.99976 * 14 13 12 19 18 F 1.61006 * 89.99848 * 45.00425 * 14 13 12 20 19 C 1.38241 * 120.00099 * 359.95695 * 13 12 11 21 20 C 1.38229 * 119.99786 * 359.85618 * 20 13 12 22 21 C 1.50705 * 109.47356 * 305.00414 * 4 3 2 23 22 O 1.21924 * 120.00211 * 89.99252 * 22 4 3 24 23 O 1.21920 * 119.99834 * 270.00439 * 22 4 3 25 24 H 1.09001 * 109.47103 * 300.00246 * 1 2 3 26 25 H 1.09004 * 109.47054 * 59.99750 * 1 2 3 27 26 H 1.09000 * 109.47187 * 179.97438 * 1 2 3 28 27 H 1.08994 * 109.47036 * 300.00109 * 3 2 1 29 28 H 1.09002 * 109.46796 * 60.00253 * 3 2 1 30 29 H 0.97006 * 120.00109 * 325.00654 * 6 4 3 31 30 H 1.07997 * 119.99809 * 359.97438 * 11 10 7 32 31 H 1.07993 * 120.00063 * 179.97438 * 12 11 10 33 32 H 1.08006 * 119.99846 * 180.02562 * 20 13 12 34 33 H 1.08006 * 119.99921 * 180.02562 * 21 20 13 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 8 1.4291 0.0000 0.0000 3 6 2.0103 1.3055 0.0000 4 6 3.5355 1.1846 0.0006 5 1 3.9785 2.1764 0.0902 6 7 3.9767 0.5639 -1.2508 7 16 5.4022 1.0338 -1.9506 8 8 5.5611 0.2333 -3.1139 9 8 5.3851 2.4543 -1.9810 10 6 6.6995 0.5752 -0.8501 11 6 7.1203 1.4569 0.1279 12 6 8.1377 1.0970 0.9917 13 6 8.7340 -0.1449 0.8778 14 9 11.2549 -1.0347 3.0084 15 9 9.3840 -2.0599 2.2115 16 9 10.7494 0.8278 1.8053 17 9 10.9157 -1.1920 0.7677 18 9 9.2176 -0.0400 3.2492 19 6 8.3123 -1.0272 -0.0993 20 6 7.2922 -0.6687 -0.9605 21 6 3.9715 0.3326 1.1648 22 8 4.0796 -0.8743 1.0302 23 8 4.2158 0.8503 2.2413 24 1 -0.3633 0.5139 0.8900 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0277 -0.0005 27 1 1.6887 1.8463 -0.8899 28 1 1.6887 1.8463 0.8900 29 1 3.4338 -0.1223 -1.6697 30 1 6.6541 2.4270 0.2171 31 1 8.4667 1.7860 1.7554 32 1 8.7779 -1.9977 -0.1879 33 1 6.9624 -1.3582 -1.7236 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300017195091.mol2 34 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 19:47:32 Heat of formation + Delta-G solvation = 164.539164 kcal Electronic energy + Delta-G solvation = -32925.840964 eV Core-core repulsion = 27089.622543 eV Total energy + Delta-G solvation = -5836.218421 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 31.50 seconds Orbital eigenvalues (eV) -42.83701 -42.70807 -42.58941 -42.51711 -42.22585 -40.05051 -38.36225 -37.31237 -36.71880 -35.96146 -34.23000 -32.39041 -32.06483 -31.76014 -28.90292 -25.97502 -23.72998 -23.42084 -22.92923 -19.78305 -18.53895 -18.40284 -17.52842 -16.54654 -16.10786 -15.74300 -15.58899 -15.29353 -15.18621 -14.82737 -14.47143 -14.32452 -14.22829 -13.68726 -13.61140 -13.22241 -13.07464 -13.01674 -12.94414 -12.76902 -12.68753 -12.59411 -12.54832 -12.45128 -12.29715 -12.24493 -12.20684 -12.13103 -12.04169 -11.97349 -11.76389 -11.44899 -11.07259 -10.81907 -10.80531 -10.35203 -10.34556 -9.95268 -9.91557 -9.83851 -9.31229 -7.85067 -7.71377 -7.15055 -3.75199 -3.25933 -2.30588 -0.22145 0.36995 0.40614 2.47719 2.97197 3.59956 3.65068 3.78680 3.94062 4.15737 4.38943 4.65051 4.83023 4.86421 4.89492 5.14648 5.17256 5.37713 5.42694 5.54073 5.58082 5.69976 5.72220 5.79327 5.87531 6.07930 6.23271 6.35796 7.32433 7.53387 10.29767 10.67719 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.015510 B = 0.004081 C = 0.003646 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1804.818791 B = 6859.926090 C = 7678.736160 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.031 3.969 2 O -0.368 6.368 3 C 0.077 3.923 4 C 0.068 3.932 5 H 0.098 0.902 6 N -1.072 6.072 7 S 2.702 3.298 8 O -0.954 6.954 9 O -0.949 6.949 10 C -0.666 4.666 11 C 0.048 3.952 12 C -0.125 4.125 13 C 0.424 3.576 14 F -0.148 7.148 15 F -0.158 7.158 16 F -0.181 7.181 17 F -0.184 7.184 18 F -0.144 7.144 19 C -0.132 4.132 20 C 0.049 3.951 21 C 0.486 3.514 22 O -0.664 6.664 23 O -0.692 6.692 24 H 0.037 0.963 25 H 0.034 0.966 26 H 0.082 0.918 27 H 0.049 0.951 28 H 0.061 0.939 29 H 0.425 0.575 30 H 0.190 0.810 31 H 0.191 0.809 32 H 0.191 0.809 33 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.148 3.870 -9.822 10.619 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 -0.066 4.066 2 O -0.286 6.286 3 C -0.002 4.002 4 C -0.041 4.041 5 H 0.116 0.884 6 N -0.836 5.836 7 S 2.785 3.215 8 O -0.944 6.944 9 O -0.939 6.939 10 C -0.747 4.747 11 C 0.030 3.970 12 C -0.143 4.143 13 C 0.418 3.582 14 F -0.148 7.148 15 F -0.156 7.156 16 F -0.179 7.179 17 F -0.183 7.183 18 F -0.142 7.142 19 C -0.150 4.150 20 C 0.031 3.969 21 C 0.318 3.682 22 O -0.577 6.577 23 O -0.608 6.608 24 H 0.055 0.945 25 H 0.053 0.947 26 H 0.100 0.900 27 H 0.067 0.933 28 H 0.079 0.921 29 H 0.261 0.739 30 H 0.207 0.793 31 H 0.208 0.792 32 H 0.208 0.792 33 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -0.691 4.008 -10.179 10.961 hybrid contribution 0.724 -0.593 1.374 1.663 sum 0.033 3.415 -8.804 9.443 Atomic orbital electron populations 1.22700 0.82288 1.02352 0.99259 1.88110 1.18335 1.26976 1.95148 1.22453 0.92438 0.85253 1.00054 1.22808 0.94924 0.99055 0.87293 0.88402 1.54906 1.36558 1.55153 1.36991 1.01917 0.72652 0.74174 0.72730 1.93597 1.85826 1.70503 1.44439 1.93611 1.86234 1.27969 1.86037 1.31942 1.21598 1.03309 1.17829 1.21202 0.88746 0.99939 0.87115 1.21958 0.95213 0.94432 1.02725 1.27212 0.65022 0.92179 0.73801 2.00000 1.65958 1.87053 1.61770 1.99924 1.51576 1.73678 1.90468 1.99918 1.82757 1.65030 1.70215 1.99918 1.80355 1.96860 1.41149 1.99925 1.45784 1.99576 1.68925 1.21959 0.97752 1.03424 0.91816 1.21124 0.87665 0.94003 0.94128 1.18298 0.78089 0.86702 0.85099 1.90656 1.62231 1.17654 1.87171 1.90715 1.62018 1.78446 1.29627 0.94467 0.94712 0.89956 0.93337 0.92056 0.73865 0.79265 0.79157 0.79226 0.79175 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 753. 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 0.03 0.42 11.01 101.05 1.11 1.53 16 2 O -0.37 -6.90 9.83 -35.23 -0.35 -7.25 16 3 C 0.08 1.33 5.72 37.16 0.21 1.55 16 4 C 0.07 1.34 3.17 -69.08 -0.22 1.12 16 5 H 0.10 1.72 7.50 -51.93 -0.39 1.33 16 6 N -1.07 -17.64 5.13 -5.88 -0.03 -17.67 16 7 S 2.70 38.64 5.72 -107.50 -0.61 38.03 16 8 O -0.95 -14.08 17.28 -57.17 -0.99 -15.07 16 9 O -0.95 -14.40 16.63 -57.17 -0.95 -15.36 16 10 C -0.67 -9.27 5.94 -39.59 -0.24 -9.51 16 11 C 0.05 0.65 9.52 -39.58 -0.38 0.28 16 12 C -0.13 -1.76 8.62 -39.59 -0.34 -2.10 16 13 C 0.42 6.66 4.82 -39.58 -0.19 6.47 16 14 F -0.15 -3.34 16.65 2.25 0.04 -3.31 16 15 F -0.16 -3.29 15.31 2.25 0.03 -3.25 16 16 F -0.18 -3.47 15.31 2.25 0.03 -3.44 16 17 F -0.18 -3.51 15.30 2.25 0.03 -3.47 16 18 F -0.14 -3.06 15.32 2.25 0.03 -3.02 16 19 C -0.13 -1.73 8.62 -39.58 -0.34 -2.07 16 20 C 0.05 0.61 9.52 -39.59 -0.38 0.23 16 21 C 0.49 12.91 6.77 36.01 0.24 13.16 16 22 O -0.66 -19.53 17.51 -20.57 -0.36 -19.89 16 23 O -0.69 -20.95 18.00 -20.23 -0.36 -21.32 16 24 H 0.04 0.47 8.14 -51.93 -0.42 0.05 16 25 H 0.03 0.38 8.14 -51.93 -0.42 -0.04 16 26 H 0.08 1.00 8.14 -51.93 -0.42 0.58 16 27 H 0.05 0.67 8.14 -51.93 -0.42 0.25 16 28 H 0.06 1.05 8.14 -51.93 -0.42 0.63 16 29 H 0.43 6.56 8.58 -34.47 -0.30 6.26 16 30 H 0.19 2.10 7.62 -52.49 -0.40 1.70 16 31 H 0.19 2.34 7.40 -52.49 -0.39 1.95 16 32 H 0.19 2.08 7.40 -52.48 -0.39 1.70 16 33 H 0.19 1.76 7.62 -52.48 -0.40 1.36 16 LS Contribution 328.55 15.07 4.95 4.95 Total: -1.00 -40.23 328.55 -3.42 -43.65 By element: Atomic # 1 Polarization: 20.13 SS G_CDS: -4.38 Total: 15.76 kcal Atomic # 6 Polarization: 11.16 SS G_CDS: -0.51 Total: 10.65 kcal Atomic # 7 Polarization: -17.64 SS G_CDS: -0.03 Total: -17.67 kcal Atomic # 8 Polarization: -75.87 SS G_CDS: -3.01 Total: -78.87 kcal Atomic # 9 Polarization: -16.67 SS G_CDS: 0.18 Total: -16.49 kcal Atomic # 16 Polarization: 38.64 SS G_CDS: -0.61 Total: 38.03 kcal Total LS contribution 4.95 Total: 4.95 kcal Total: -40.23 -3.42 -43.65 kcal The number of atoms in the molecule is 33 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. REAL300017195091.mol2 34 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 208.190 kcal (2) G-P(sol) polarization free energy of solvation -40.234 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.956 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.416 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.650 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.539 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.50 seconds