Wall clock time and date at job start Thu Jan 16 2020 19:26:06 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 N 1.46506 * 112.94199 * 2 1 4 4 C 1.34772 * 120.00048 * 50.33011 * 3 2 1 5 5 O 1.21601 * 119.99860 * 0.02562 * 4 3 2 6 6 C 1.47507 * 120.00122 * 180.02562 * 4 3 2 7 7 N 1.31173 * 122.57792 * 0.28964 * 6 4 3 8 8 S 1.56197 * 108.93533 * 179.97438 * 7 6 4 9 9 N 1.69339 * 97.39986 * 0.02562 * 8 7 6 10 10 C 1.30925 * 106.29759 * 359.74789 * 9 8 7 11 11 O 1.35790 * 123.73591 * 179.97438 * 10 9 8 12 12 C 1.53941 * 113.74217 * 131.73286 * 2 1 3 13 13 N 1.47582 * 86.11614 * 137.95608 * 12 2 1 14 14 C 1.34771 * 134.49141 * 155.36132 * 13 12 2 15 15 O 1.21277 * 120.00274 * 359.97438 * 14 13 12 16 16 C 1.50701 * 119.99820 * 179.97438 * 14 13 12 17 Xx 1.81007 * 109.47244 * 179.97438 * 16 14 13 18 17 F 7.47934 * 152.85018 * 191.56678 * 2 1 3 19 18 F 1.60997 * 90.00192 * 225.00080 * 17 16 14 20 19 F 1.60997 * 89.99808 * 45.00080 * 17 16 14 21 20 F 1.60998 * 89.99757 * 315.00327 * 17 16 14 22 21 F 1.60999 * 89.99920 * 135.00186 * 17 16 14 23 22 C 1.47577 * 91.01350 * 335.35883 * 13 12 2 24 23 H 1.09001 * 109.47002 * 191.58957 * 1 2 3 25 24 H 1.08993 * 109.46955 * 311.59394 * 1 2 3 26 25 H 1.09000 * 109.47050 * 71.59223 * 1 2 3 27 26 H 0.96994 * 119.99431 * 230.33591 * 3 2 1 28 27 H 1.09000 * 113.77112 * 252.25789 * 12 2 1 29 28 H 1.08998 * 113.76729 * 23.65368 * 12 2 1 30 29 H 1.08996 * 109.47546 * 299.99986 * 16 14 13 31 30 H 1.09000 * 109.47127 * 60.00547 * 16 14 13 32 31 H 1.09007 * 113.77291 * 270.34146 * 23 13 12 33 32 H 1.09005 * 113.77017 * 138.94679 * 23 13 12 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 7 2.1011 1.3492 0.0000 4 6 1.6777 2.2602 0.8984 5 8 0.8219 1.9621 1.7093 6 6 2.2522 3.6187 0.8981 7 7 3.1730 3.9960 0.0434 8 16 3.5486 5.4853 0.3274 9 7 2.4939 5.7317 1.6291 10 6 1.8548 4.6024 1.8030 11 8 0.9154 4.4078 2.7640 12 6 2.1499 -0.9380 1.0516 13 7 3.1105 -1.3199 -0.0017 14 6 4.3623 -1.8193 -0.0022 15 8 4.9257 -2.0449 1.0478 16 6 5.0620 -2.0974 -1.3077 17 9 8.1853 -3.3437 -0.6843 18 9 7.3297 -1.7751 -2.0965 19 9 6.1008 -3.7376 0.1409 20 9 6.9436 -1.6226 0.1422 21 9 6.4868 -3.8901 -2.0978 22 6 2.1499 -0.9354 -1.0539 23 1 -0.3633 -1.0067 0.2065 24 1 -0.3633 0.6822 0.7685 25 1 -0.3633 0.3245 -0.9751 26 1 2.7839 1.5867 -0.6467 27 1 2.6050 -0.4152 1.8928 28 1 1.4903 -1.7492 1.3598 29 1 4.4876 -2.8259 -1.8798 30 1 5.1472 -1.1727 -1.8784 31 1 1.4903 -1.7459 -1.3642 32 1 2.6051 -0.4105 -1.8939 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300033206294.mol2 33 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 19:26:06 Heat of formation + Delta-G solvation = 325.047874 kcal Electronic energy + Delta-G solvation = -31491.692351 eV Core-core repulsion = 25819.757001 eV Total energy + Delta-G solvation = -5671.935350 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 7.39 seconds Orbital eigenvalues (eV) -43.27718 -43.13796 -42.84269 -42.72262 -42.22471 -41.49503 -39.61853 -38.64077 -37.25903 -33.95153 -32.65891 -31.65705 -30.20614 -29.77345 -27.15777 -26.47892 -25.57060 -21.85454 -20.27967 -19.39964 -19.05600 -18.08007 -17.73938 -17.07060 -17.01033 -16.43904 -15.87730 -15.16490 -14.71510 -14.36150 -14.08291 -14.03640 -13.84946 -13.67391 -13.61402 -13.57385 -13.17542 -13.08341 -13.00629 -12.85721 -12.75719 -12.66291 -12.62425 -12.32033 -12.26497 -12.10168 -12.04900 -11.99781 -11.46740 -11.36925 -11.18668 -10.91882 -10.52560 -10.45413 -10.43187 -9.88687 -9.64627 -9.38197 -9.06143 -8.96918 -8.52960 -7.51773 -6.45195 -4.04671 -3.56794 -2.37290 1.43130 1.46110 1.56512 2.57833 2.81340 3.10106 3.24446 3.32529 3.35423 3.42982 3.72497 4.24232 4.43633 4.55658 4.56297 4.70367 4.89059 5.16778 5.34136 5.49073 5.64636 5.70703 6.01109 6.26184 6.55173 6.63541 6.66077 6.97797 7.67948 8.41290 8.69727 9.35530 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.014172 B = 0.003334 C = 0.002944 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1975.303617 B = 8396.650975 C = 9509.511684 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C 0.154 3.846 3 N -0.713 5.713 4 C 0.614 3.386 5 O -0.492 6.492 6 C -0.058 4.058 7 N -0.500 5.500 8 S 0.403 5.597 9 N -0.597 5.597 10 C 0.385 3.615 11 O -0.657 6.657 12 C 0.113 3.887 13 N -0.635 5.635 14 C 0.485 3.515 15 O -0.441 6.441 16 C 0.374 3.626 17 F -0.039 7.039 18 F -0.277 7.277 19 F -0.166 7.166 20 F -0.140 7.140 21 F -0.163 7.163 22 C 0.083 3.917 23 H 0.069 0.931 24 H 0.104 0.896 25 H 0.066 0.934 26 H 0.406 0.594 27 H 0.099 0.901 28 H 0.108 0.892 29 H 0.181 0.819 30 H 0.181 0.819 31 H 0.120 0.880 32 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.111 -15.264 -14.904 21.334 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 -0.222 4.222 2 C 0.065 3.935 3 N -0.370 5.370 4 C 0.397 3.603 5 O -0.363 6.363 6 C -0.250 4.250 7 N -0.348 5.348 8 S 0.443 5.557 9 N -0.473 5.473 10 C 0.167 3.833 11 O -0.565 6.565 12 C -0.008 4.008 13 N -0.373 5.373 14 C 0.270 3.730 15 O -0.312 6.312 16 C 0.326 3.674 17 F -0.039 7.039 18 F -0.274 7.274 19 F -0.163 7.163 20 F -0.139 7.139 21 F -0.163 7.163 22 C -0.039 4.039 23 H 0.088 0.912 24 H 0.122 0.878 25 H 0.085 0.915 26 H 0.242 0.758 27 H 0.117 0.883 28 H 0.126 0.874 29 H 0.198 0.802 30 H 0.199 0.801 31 H 0.137 0.863 32 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges 0.611 -14.488 -14.080 20.212 hybrid contribution 0.274 -1.349 0.148 1.385 sum 0.884 -15.837 -13.932 21.111 Atomic orbital electron populations 1.22148 0.90950 1.04105 1.04970 1.21552 0.95072 0.82864 0.93980 1.45554 1.44074 1.09673 1.37655 1.17011 0.81169 0.82224 0.79944 1.90759 1.29978 1.78274 1.37271 1.22784 1.02305 0.99057 1.00861 1.72048 1.16331 1.19070 1.27332 1.81539 1.42874 1.02582 1.28711 1.77564 1.22182 1.26683 1.20861 1.20844 0.88824 0.84250 0.89372 1.93950 1.37045 1.87325 1.38158 1.24103 0.86648 0.96511 0.93507 1.50036 1.10762 1.63032 1.13508 1.19873 0.82060 0.80118 0.90974 1.91043 1.61666 1.47682 1.30848 1.31011 0.41047 0.99854 0.95498 1.99967 1.57709 1.51231 1.95022 1.99928 1.87979 1.40492 1.99002 1.99928 1.93955 1.97022 1.25428 1.99910 1.57794 1.68856 1.87308 1.99956 1.88079 1.72633 1.55591 1.24108 0.89356 0.97683 0.92730 0.91165 0.87791 0.91490 0.75767 0.88271 0.87359 0.80163 0.80134 0.86267 0.88368 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 153. 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 -0.16 -1.47 9.12 37.16 0.34 -1.13 16 2 C 0.15 1.38 1.23 -134.04 -0.16 1.22 16 3 N -0.71 -9.62 5.33 -50.11 -0.27 -9.89 16 4 C 0.61 12.65 7.57 -12.48 -0.09 12.56 16 5 O -0.49 -11.61 13.33 -13.01 -0.17 -11.78 16 6 C -0.06 -1.41 6.69 -83.92 -0.56 -1.97 16 7 N -0.50 -10.49 10.83 24.02 0.26 -10.23 16 8 S 0.40 8.49 24.20 -107.50 -2.60 5.89 16 9 N -0.60 -16.51 12.18 28.50 0.35 -16.16 16 10 C 0.38 11.40 8.19 -17.49 -0.14 11.25 16 11 O -0.66 -22.78 17.64 -37.37 -0.66 -23.44 16 12 C 0.11 1.06 8.19 -2.98 -0.02 1.04 16 13 N -0.64 -4.39 3.61 -178.18 -0.64 -5.04 16 14 C 0.49 4.32 7.38 -10.99 -0.08 4.24 16 15 O -0.44 -6.53 13.19 5.56 0.07 -6.45 16 16 C 0.37 1.96 5.22 36.01 0.19 2.15 16 17 F -0.04 -0.69 16.66 2.25 0.04 -0.65 16 18 F -0.28 -4.05 15.88 2.25 0.04 -4.01 16 19 F -0.17 -2.56 13.71 2.25 0.03 -2.53 16 20 F -0.14 -2.39 13.71 2.25 0.03 -2.35 16 21 F -0.16 -2.03 15.87 2.25 0.04 -2.00 16 22 C 0.08 0.27 7.89 -2.98 -0.02 0.24 16 23 H 0.07 0.42 7.94 -51.93 -0.41 0.00 16 24 H 0.10 1.46 5.54 -51.93 -0.29 1.17 16 25 H 0.07 0.51 8.14 -51.93 -0.42 0.09 16 26 H 0.41 4.82 8.11 -40.82 -0.33 4.49 16 27 H 0.10 1.31 8.14 -51.93 -0.42 0.89 16 28 H 0.11 0.75 7.96 -51.93 -0.41 0.33 16 29 H 0.18 -0.12 7.65 -51.93 -0.40 -0.52 16 30 H 0.18 0.19 7.65 -51.93 -0.40 -0.20 16 31 H 0.12 -0.01 8.10 -51.93 -0.42 -0.43 16 32 H 0.10 0.05 8.10 -51.93 -0.42 -0.37 16 LS Contribution 314.94 15.07 4.75 4.75 Total: -1.00 -45.63 314.94 -3.24 -48.87 By element: Atomic # 1 Polarization: 9.38 SS G_CDS: -3.93 Total: 5.46 kcal Atomic # 6 Polarization: 30.15 SS G_CDS: -0.57 Total: 29.59 kcal Atomic # 7 Polarization: -41.02 SS G_CDS: -0.30 Total: -41.32 kcal Atomic # 8 Polarization: -40.92 SS G_CDS: -0.76 Total: -41.68 kcal Atomic # 9 Polarization: -11.71 SS G_CDS: 0.17 Total: -11.54 kcal Atomic # 16 Polarization: 8.49 SS G_CDS: -2.60 Total: 5.89 kcal Total LS contribution 4.75 Total: 4.75 kcal Total: -45.63 -3.24 -48.87 kcal The number of atoms in the molecule is 32 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. REAL300033206294.mol2 33 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 373.914 kcal (2) G-P(sol) polarization free energy of solvation -45.628 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 328.286 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.238 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.866 kcal (6) G-S(sol) free energy of system = (1) + (5) 325.048 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.39 seconds