Wall clock time and date at job start Thu Jan 16 2020 20:02:00 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 1.53002 * 119.53880 * 220.70877 * 4 2 1 6 6 C 1.53000 * 60.55493 * 248.22639 * 5 4 2 7 7 H 1.09005 * 119.54035 * 111.76750 * 6 5 4 8 8 C 1.54392 * 118.12355 * 266.85996 * 6 5 4 9 9 N 1.48147 * 104.61819 * 87.19247 * 8 6 5 10 10 S 1.65600 * 127.84244 * 140.41237 * 9 8 6 11 11 O 1.42103 * 106.40211 * 203.51362 * 10 9 8 12 12 O 1.42091 * 106.39985 * 336.43668 * 10 9 8 13 13 C 1.76203 * 107.21601 * 89.97468 * 10 9 8 14 14 C 1.38230 * 120.00008 * 270.27788 * 13 10 9 15 15 C 1.38238 * 119.99776 * 180.02562 * 14 13 10 16 16 C 1.38228 * 119.99981 * 359.97139 * 15 14 13 17 Xx 1.81004 * 119.99996 * 179.97438 * 16 15 14 18 17 F 9.11914 * 115.65137 * 155.49240 * 8 1 2 19 18 F 1.60996 * 90.00195 * 134.99746 * 17 16 15 20 19 F 1.61000 * 90.00149 * 315.00075 * 17 16 15 21 20 F 1.60991 * 90.00295 * 225.00055 * 17 16 15 22 21 F 1.61004 * 89.99739 * 45.00270 * 17 16 15 23 22 C 1.38230 * 120.00444 * 359.95995 * 16 15 14 24 23 C 1.38239 * 119.99650 * 90.00013 * 13 10 9 25 24 C 1.50473 * 105.24682 * 323.44343 * 9 8 6 26 25 H 1.08994 * 117.44716 * 355.87441 * 5 4 2 27 26 H 1.09004 * 117.44466 * 140.58078 * 5 4 2 28 27 H 1.09001 * 110.40930 * 205.97009 * 8 6 5 29 28 H 1.08996 * 110.40764 * 328.40703 * 8 6 5 30 29 H 1.07998 * 120.00316 * 359.97418 * 14 13 10 31 30 H 1.08001 * 119.99589 * 179.97438 * 15 14 13 32 31 H 1.08007 * 120.00519 * 180.02562 * 23 16 15 33 32 H 1.08001 * 120.00067 * 0.20790 * 24 13 10 34 33 H 1.08993 * 110.40774 * 280.79898 * 25 9 8 35 34 H 1.09006 * 110.40570 * 158.36993 * 25 9 8 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 3.2239 -1.4495 0.8750 6 6 3.3628 -1.4448 -0.6486 7 1 3.8532 -0.6050 -1.1410 8 6 3.3586 -2.8023 -1.3840 9 7 1.9263 -3.0897 -1.6303 10 16 1.2417 -3.7553 -2.9833 11 8 -0.1162 -3.3367 -2.9933 12 8 2.1409 -3.5022 -4.0539 13 6 1.2221 -5.5021 -2.7523 14 6 2.2980 -6.2658 -3.1645 15 6 2.2823 -7.6363 -2.9838 16 6 1.1911 -8.2427 -2.3903 17 9 1.1529 -11.6331 -1.9423 18 9 0.6246 -9.8335 -0.6534 19 9 1.7163 -10.2409 -3.6551 20 9 -0.3441 -10.0912 -2.6978 21 9 2.6849 -9.9831 -1.6107 22 6 0.1159 -7.4788 -1.9768 23 6 0.1332 -6.1079 -2.1536 24 6 1.2049 -2.5769 -0.4134 25 1 3.5664 -0.5659 1.4134 26 1 3.3710 -2.3989 1.3899 27 1 3.8984 -2.7250 -2.3278 28 1 3.7989 -3.5763 -0.7556 29 1 3.1504 -5.7921 -3.6285 30 1 3.1228 -8.2330 -3.3062 31 1 -0.7366 -7.9526 -1.5127 32 1 -0.7068 -5.5110 -1.8306 33 1 1.2937 -3.2872 0.4085 34 1 0.1559 -2.3902 -0.6440 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 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 REAL300017239910.mol2 35 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 20:02:00 Heat of formation + Delta-G solvation = 251.440559 kcal Electronic energy + Delta-G solvation = -32709.422987 eV Core-core repulsion = 26939.202804 eV Total energy + Delta-G solvation = -5770.220183 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 24.36 seconds Orbital eigenvalues (eV) -43.32906 -43.17404 -43.12933 -43.03252 -42.73522 -40.65111 -39.42338 -37.59770 -36.40846 -36.17143 -33.09051 -32.66429 -32.32568 -32.17197 -28.30764 -24.96960 -24.26777 -23.87843 -21.95517 -20.53736 -19.85209 -18.52647 -17.89531 -17.12271 -16.88487 -16.12901 -15.81644 -15.56578 -15.18371 -14.99830 -14.78064 -14.48848 -14.09036 -13.90156 -13.70150 -13.50940 -13.48539 -13.20559 -13.17171 -13.10042 -13.05715 -13.00101 -12.87939 -12.79114 -12.77075 -12.72265 -12.54835 -12.49584 -12.45409 -12.35171 -11.99580 -11.78644 -11.40408 -11.36657 -11.07026 -10.96422 -10.69282 -10.56371 -10.31646 -9.97492 -9.38793 -9.01372 -7.75908 -7.64525 -7.26414 -4.25457 -3.74460 -2.84484 -0.82974 -0.23875 -0.11090 1.87200 2.66508 3.00723 3.21999 3.36124 3.38019 3.79963 3.82191 4.24575 4.26850 4.28731 4.57412 4.61523 4.75523 4.85534 5.01289 5.12863 5.26011 5.39510 5.49104 5.64942 5.70423 5.91795 5.98421 6.15677 6.27210 6.37442 6.57697 6.68644 6.85926 10.41785 10.82154 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.018911 B = 0.002907 C = 0.002862 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1480.246538 B = 9629.218210 C = 9780.899947 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.530 3.470 3 O -0.689 6.689 4 C -0.197 4.197 5 C -0.115 4.115 6 C -0.169 4.169 7 H 0.121 0.879 8 C 0.150 3.850 9 N -1.014 6.014 10 S 2.709 3.291 11 O -0.925 6.925 12 O -0.939 6.939 13 C -0.672 4.672 14 C 0.037 3.963 15 C -0.130 4.130 16 C 0.412 3.588 17 F -0.132 7.132 18 F -0.164 7.164 19 F -0.167 7.167 20 F -0.165 7.165 21 F -0.167 7.167 22 C -0.128 4.128 23 C 0.041 3.959 24 C 0.164 3.836 25 H 0.105 0.895 26 H 0.085 0.915 27 H 0.088 0.912 28 H 0.072 0.928 29 H 0.193 0.807 30 H 0.189 0.811 31 H 0.191 0.809 32 H 0.196 0.804 33 H 0.065 0.935 34 H 0.109 0.891 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.824 -16.564 -5.191 18.016 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 -0.600 6.600 2 C 0.364 3.636 3 O -0.604 6.604 4 C -0.201 4.201 5 C -0.153 4.153 6 C -0.189 4.189 7 H 0.139 0.861 8 C 0.026 3.974 9 N -0.856 5.856 10 S 2.793 3.207 11 O -0.915 6.915 12 O -0.929 6.929 13 C -0.752 4.752 14 C 0.019 3.981 15 C -0.148 4.148 16 C 0.405 3.595 17 F -0.132 7.132 18 F -0.162 7.162 19 F -0.165 7.165 20 F -0.163 7.163 21 F -0.165 7.165 22 C -0.146 4.146 23 C 0.022 3.978 24 C 0.042 3.958 25 H 0.123 0.877 26 H 0.104 0.896 27 H 0.106 0.894 28 H 0.090 0.910 29 H 0.210 0.790 30 H 0.206 0.794 31 H 0.208 0.792 32 H 0.213 0.787 33 H 0.083 0.917 34 H 0.127 0.873 Dipole moment (debyes) X Y Z Total from point charges 4.240 -15.910 -6.032 17.536 hybrid contribution 0.348 -2.578 0.533 2.655 sum 4.588 -18.488 -5.499 19.827 Atomic orbital electron populations 1.90646 1.17326 1.89835 1.62171 1.17175 0.85816 0.84274 0.76363 1.90647 1.74110 1.33149 1.62543 1.24863 0.89642 1.01144 1.04492 1.22808 0.98846 1.02395 0.91254 1.23410 1.02903 0.97612 0.95008 0.86109 1.21604 0.79600 0.95814 1.00376 1.59933 1.17185 1.72960 1.35484 1.01953 0.73980 0.72350 0.72391 1.93665 1.33502 1.78763 1.85580 1.93608 1.65753 1.83052 1.50468 1.32404 1.01152 1.31332 1.10288 1.21281 0.97835 0.86840 0.92140 1.21946 0.99349 0.92988 1.00491 1.27204 0.96542 0.34987 1.00752 2.00000 1.29501 1.99888 1.83797 1.99922 1.56042 1.93099 1.67152 1.99920 1.56921 1.96528 1.63132 1.99922 1.22804 1.95007 1.98541 1.99920 1.24039 1.95366 1.97202 1.21999 0.99824 0.90353 1.02454 1.21366 0.97576 0.88345 0.90478 1.21934 0.97097 0.93384 0.83434 0.87660 0.89638 0.89361 0.90964 0.78993 0.79399 0.79232 0.78707 0.91702 0.87300 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 546. 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 -22.82 17.18 -20.23 -0.35 -23.17 16 2 C 0.53 16.08 7.86 36.00 0.28 16.36 16 3 O -0.69 -23.04 17.78 -20.23 -0.36 -23.40 16 4 C -0.20 -4.24 2.91 -154.26 -0.45 -4.69 16 5 C -0.12 -1.97 9.77 -26.73 -0.26 -2.23 16 6 C -0.17 -2.90 6.84 -89.22 -0.61 -3.51 16 7 H 0.12 2.22 8.14 -51.93 -0.42 1.79 16 8 C 0.15 1.83 7.08 -2.41 -0.02 1.82 16 9 N -1.01 -13.61 3.80 -108.45 -0.41 -14.02 16 10 S 2.71 31.64 6.03 -107.50 -0.65 31.00 16 11 O -0.92 -13.90 16.54 -57.17 -0.95 -14.84 16 12 O -0.94 -12.24 16.69 -57.17 -0.95 -13.19 16 13 C -0.67 -4.75 5.97 -39.58 -0.24 -4.99 16 14 C 0.04 0.19 9.52 -39.58 -0.38 -0.19 16 15 C -0.13 -0.76 8.62 -39.58 -0.34 -1.10 16 16 C 0.41 3.48 4.82 -39.59 -0.19 3.29 16 17 F -0.13 -2.33 16.66 2.25 0.04 -2.29 16 18 F -0.16 -2.35 15.31 2.25 0.03 -2.31 16 19 F -0.17 -2.34 15.32 2.25 0.03 -2.31 16 20 F -0.16 -2.34 15.32 2.25 0.03 -2.31 16 21 F -0.17 -2.35 15.31 2.25 0.03 -2.32 16 22 C -0.13 -0.82 8.62 -39.58 -0.34 -1.16 16 23 C 0.04 0.24 9.52 -39.58 -0.38 -0.14 16 24 C 0.16 2.77 6.81 -1.09 -0.01 2.76 16 25 H 0.11 1.94 8.14 -51.93 -0.42 1.51 16 26 H 0.09 1.13 8.14 -51.93 -0.42 0.71 16 27 H 0.09 0.92 7.73 -51.93 -0.40 0.52 16 28 H 0.07 0.64 8.14 -51.93 -0.42 0.22 16 29 H 0.19 0.49 7.62 -52.49 -0.40 0.09 16 30 H 0.19 0.83 7.40 -52.49 -0.39 0.44 16 31 H 0.19 0.96 7.40 -52.48 -0.39 0.57 16 32 H 0.20 0.81 7.62 -52.49 -0.40 0.42 16 33 H 0.06 0.86 8.10 -51.93 -0.42 0.44 16 34 H 0.11 2.06 7.03 -51.93 -0.36 1.70 16 LS Contribution 329.74 15.07 4.97 4.97 Total: -1.00 -43.66 329.74 -5.90 -49.57 By element: Atomic # 1 Polarization: 12.86 SS G_CDS: -4.45 Total: 8.41 kcal Atomic # 6 Polarization: 9.15 SS G_CDS: -2.93 Total: 6.23 kcal Atomic # 7 Polarization: -13.61 SS G_CDS: -0.41 Total: -14.02 kcal Atomic # 8 Polarization: -72.00 SS G_CDS: -2.61 Total: -74.61 kcal Atomic # 9 Polarization: -11.72 SS G_CDS: 0.18 Total: -11.54 kcal Atomic # 16 Polarization: 31.64 SS G_CDS: -0.65 Total: 31.00 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -43.66 -5.90 -49.57 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. REAL300017239910.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 301.008 kcal (2) G-P(sol) polarization free energy of solvation -43.664 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 257.344 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.904 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.567 kcal (6) G-S(sol) free energy of system = (1) + (5) 251.441 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.36 seconds