Wall clock time and date at job start Thu Jan 16 2020 21:30:31 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 1.53779 * 113.61742 * 52.49689 * 4 2 1 6 6 C 1.53783 * 87.08346 * 139.98543 * 5 4 2 7 7 C 1.52999 * 113.61563 * 220.02240 * 6 5 4 8 8 N 1.46502 * 109.46983 * 184.99653 * 7 6 5 9 9 S 1.65600 * 119.99627 * 164.99832 * 8 7 6 10 10 O 1.42106 * 106.40002 * 178.53912 * 9 8 7 11 11 O 1.42096 * 106.40527 * 311.46385 * 9 8 7 12 12 C 1.76205 * 107.21820 * 65.00388 * 9 8 7 13 13 C 1.38231 * 119.99965 * 270.26887 * 12 9 8 14 14 C 1.38230 * 119.99971 * 179.97438 * 13 12 9 15 15 C 1.38239 * 120.00216 * 359.97438 * 14 13 12 16 Xx 1.80997 * 120.00207 * 179.97438 * 15 14 13 17 16 F 9.79242 * 98.07014 * 282.47958 * 6 1 2 18 17 F 1.60992 * 90.00173 * 135.00131 * 16 15 14 19 18 F 1.61001 * 89.99802 * 314.99607 * 16 15 14 20 19 F 1.61005 * 89.99827 * 224.99721 * 16 15 14 21 20 F 1.60996 * 90.00175 * 44.99859 * 16 15 14 22 21 C 1.38237 * 119.99584 * 359.95160 * 15 14 13 23 22 C 1.38233 * 120.00067 * 359.86120 * 22 15 14 24 23 C 1.53783 * 113.62054 * 150.00065 * 4 2 1 25 24 H 1.09008 * 112.84690 * 281.19342 * 4 2 1 26 25 H 1.08999 * 113.61749 * 254.53878 * 5 4 2 27 26 H 1.09005 * 113.60936 * 25.43582 * 5 4 2 28 27 H 1.08995 * 113.61183 * 89.19999 * 6 5 4 29 28 H 1.08997 * 109.47115 * 305.00145 * 7 6 5 30 29 H 1.09007 * 109.46925 * 64.99875 * 7 6 5 31 30 H 0.96995 * 120.00171 * 344.99930 * 8 7 6 32 31 H 1.08001 * 120.00169 * 359.97438 * 13 12 9 33 32 H 1.08004 * 120.00084 * 179.97438 * 14 13 12 34 33 H 1.08008 * 119.99632 * 180.02562 * 22 15 14 35 34 H 1.08004 * 119.99847 * 179.97438 * 23 22 15 36 35 H 1.09006 * 113.60835 * 334.56441 * 24 4 2 37 36 H 1.09001 * 113.61475 * 105.46505 * 24 4 2 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 1.5381 -2.2727 -1.1071 6 6 3.0260 -2.6226 -1.2759 7 6 3.4544 -2.7906 -2.7351 8 7 4.8488 -3.2370 -2.7863 9 16 5.4692 -3.8550 -4.1919 10 8 6.8324 -4.1587 -3.9294 11 8 4.5331 -4.8190 -4.6540 12 6 5.4692 -2.5528 -5.3789 13 6 4.3659 -2.3547 -6.1877 14 6 4.3657 -1.3328 -7.1185 15 6 5.4688 -0.5086 -7.2403 16 9 5.4697 2.0175 -9.5457 17 9 6.0753 1.8337 -7.3575 18 9 4.8625 -0.1757 -9.5618 19 9 6.9603 0.4205 -8.9077 20 9 3.9774 1.2376 -8.0116 21 6 6.5716 -0.7057 -6.4304 22 6 6.5702 -1.7252 -5.4969 23 6 3.3376 -1.2317 -0.6987 24 1 2.0156 -1.7644 0.9938 25 1 0.9316 -3.1050 -0.7500 26 1 1.1056 -1.7741 -1.9746 27 1 3.3561 -3.4444 -0.6405 28 1 2.8175 -3.5320 -3.2176 29 1 3.3589 -1.8367 -3.2539 30 1 5.4086 -3.1706 -1.9970 31 1 3.5039 -2.9984 -6.0923 32 1 3.5038 -1.1784 -7.7508 33 1 7.4332 -0.0614 -6.5253 34 1 7.4320 -1.8794 -4.8644 35 1 3.3971 -0.4485 -1.4546 36 1 4.1839 -1.2235 -0.0118 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300017643216.mol2 37 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 21:30:31 Heat of formation + Delta-G solvation = 223.588612 kcal Electronic energy + Delta-G solvation = -32821.789059 eV Core-core repulsion = 27023.049647 eV Total energy + Delta-G solvation = -5798.739413 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 7.33 seconds Orbital eigenvalues (eV) -43.63706 -43.57934 -43.03155 -42.69692 -42.66547 -40.59089 -39.05774 -37.85145 -36.46333 -36.40525 -34.57851 -32.60937 -32.29264 -32.17661 -27.77031 -24.99957 -24.24978 -23.94644 -23.26077 -20.39589 -19.46557 -18.89866 -17.95020 -17.56950 -17.01354 -16.25882 -16.12500 -15.79080 -15.23984 -14.98134 -14.85458 -14.77055 -14.42062 -14.35294 -14.04879 -14.01804 -13.70257 -13.51070 -13.42512 -13.13992 -13.11126 -12.90953 -12.84956 -12.80649 -12.72271 -12.67719 -12.56744 -12.54633 -12.42856 -12.27601 -11.96147 -11.82658 -11.76923 -11.52817 -11.21606 -11.00324 -10.75907 -10.60003 -10.49936 -10.13369 -9.92634 -9.86059 -9.57649 -7.62236 -7.50722 -6.95976 -4.26667 -3.92546 -2.67990 -0.77872 -0.24407 -0.18205 1.90636 2.43587 3.09012 3.11163 3.26116 3.40943 3.80175 4.10525 4.30085 4.34781 4.61759 4.62952 4.64642 4.80092 4.89738 5.05029 5.17356 5.22219 5.42445 5.60873 5.63211 5.75675 5.81845 6.32530 6.37117 6.41475 6.55832 6.58859 6.76196 6.98296 7.24322 10.57984 10.97161 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.009240 B = 0.003379 C = 0.002714 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3029.654538 B = 8283.905119 C =10312.725466 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.498 3.502 3 O -0.699 6.699 4 C -0.177 4.177 5 C -0.103 4.103 6 C -0.126 4.126 7 C 0.119 3.881 8 N -1.104 6.104 9 S 2.699 3.301 10 O -0.946 6.946 11 O -0.938 6.938 12 C -0.676 4.676 13 C 0.032 3.968 14 C -0.128 4.128 15 C 0.407 3.593 16 F -0.002 7.002 17 F -0.225 7.225 18 F -0.233 7.233 19 F -0.125 7.125 20 F -0.163 7.163 21 C -0.129 4.129 22 C 0.035 3.965 23 C -0.108 4.108 24 H 0.081 0.919 25 H 0.062 0.938 26 H 0.079 0.921 27 H 0.094 0.906 28 H 0.084 0.916 29 H 0.070 0.930 30 H 0.425 0.575 31 H 0.191 0.809 32 H 0.189 0.811 33 H 0.187 0.813 34 H 0.191 0.809 35 H 0.082 0.918 36 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.846 -12.499 -13.845 23.839 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 -0.617 6.617 2 C 0.334 3.666 3 O -0.615 6.615 4 C -0.198 4.198 5 C -0.142 4.142 6 C -0.146 4.146 7 C -0.006 4.006 8 N -0.867 5.867 9 S 2.783 3.217 10 O -0.936 6.936 11 O -0.928 6.928 12 C -0.757 4.757 13 C 0.013 3.987 14 C -0.146 4.146 15 C 0.399 3.601 16 F -0.002 7.002 17 F -0.222 7.222 18 F -0.230 7.230 19 F -0.124 7.124 20 F -0.161 7.161 21 C -0.147 4.147 22 C 0.016 3.984 23 C -0.145 4.145 24 H 0.099 0.901 25 H 0.081 0.919 26 H 0.097 0.903 27 H 0.113 0.887 28 H 0.102 0.898 29 H 0.088 0.912 30 H 0.261 0.739 31 H 0.208 0.792 32 H 0.206 0.794 33 H 0.204 0.796 34 H 0.208 0.792 35 H 0.100 0.900 36 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges 14.804 -12.966 -14.194 24.264 hybrid contribution 0.296 1.584 -0.827 1.811 sum 15.100 -11.382 -15.021 24.149 Atomic orbital electron populations 1.90620 1.18108 1.90550 1.62396 1.18077 0.86147 0.86098 0.76299 1.90617 1.74115 1.34407 1.62374 1.23568 0.96939 1.02043 0.97258 1.22627 0.92948 0.98737 0.99843 1.22913 0.98990 0.99266 0.93415 1.21622 0.79167 0.99761 1.00078 1.55423 1.21442 1.82464 1.27332 1.02178 0.73632 0.73168 0.72739 1.93640 1.33659 1.82210 1.84042 1.93648 1.63608 1.54574 1.80953 1.32003 1.01227 1.22520 1.19978 1.21286 0.97776 0.91726 0.87865 1.21973 0.99373 0.92602 1.00699 1.27124 0.95728 0.64306 0.72974 1.99968 1.73939 1.79543 1.46709 1.99928 1.94584 1.66505 1.61163 1.99927 1.41405 1.94729 1.86934 1.99957 1.87227 1.67195 1.58016 1.99918 1.76575 1.83198 1.56402 1.21990 0.99351 1.00243 0.93146 1.21225 0.97726 0.87248 0.92184 1.22768 0.97658 0.94253 0.99868 0.90094 0.91884 0.90256 0.88742 0.89781 0.91185 0.73862 0.79223 0.79366 0.79616 0.79214 0.89972 0.92463 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 109. 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 -0.70 -24.59 17.88 -20.23 -0.36 -24.95 16 2 C 0.50 15.77 7.47 36.00 0.27 16.04 16 3 O -0.70 -24.29 17.42 -20.23 -0.35 -24.64 16 4 C -0.18 -4.05 4.23 -90.96 -0.38 -4.43 16 5 C -0.10 -1.85 7.10 -25.92 -0.18 -2.04 16 6 C -0.13 -1.67 3.78 -89.81 -0.34 -2.01 16 7 C 0.12 1.14 6.06 -4.04 -0.02 1.11 16 8 N -1.10 -7.86 6.00 -10.61 -0.06 -7.92 16 9 S 2.70 18.52 5.74 -107.50 -0.62 17.91 16 10 O -0.95 -8.24 17.28 -57.17 -0.99 -9.23 16 11 O -0.94 -8.76 16.76 -57.17 -0.96 -9.71 16 12 C -0.68 -3.69 5.95 -39.59 -0.24 -3.92 16 13 C 0.03 0.16 9.52 -39.59 -0.38 -0.21 16 14 C -0.13 -0.86 8.62 -39.58 -0.34 -1.20 16 15 C 0.41 3.62 4.82 -39.58 -0.19 3.43 16 16 F 0.00 -0.03 16.66 2.25 0.04 0.01 16 17 F -0.23 -3.38 15.31 2.25 0.03 -3.35 16 18 F -0.23 -3.34 15.31 2.25 0.03 -3.31 16 19 F -0.12 -1.64 15.31 2.25 0.03 -1.61 16 20 F -0.16 -2.48 15.31 2.25 0.03 -2.44 16 21 C -0.13 -0.79 8.62 -39.58 -0.34 -1.14 16 22 C 0.03 0.16 9.52 -39.58 -0.38 -0.22 16 23 C -0.11 -1.92 6.85 -25.92 -0.18 -2.10 16 24 H 0.08 1.75 8.14 -51.92 -0.42 1.32 16 25 H 0.06 1.04 8.14 -51.93 -0.42 0.62 16 26 H 0.08 1.49 8.05 -51.93 -0.42 1.07 16 27 H 0.09 1.08 8.14 -51.93 -0.42 0.66 16 28 H 0.08 0.70 7.75 -51.93 -0.40 0.29 16 29 H 0.07 0.64 7.84 -51.93 -0.41 0.23 16 30 H 0.42 2.51 8.65 -34.47 -0.30 2.21 16 31 H 0.19 0.51 7.62 -52.49 -0.40 0.11 16 32 H 0.19 1.09 7.40 -52.48 -0.39 0.70 16 33 H 0.19 0.90 7.40 -52.48 -0.39 0.51 16 34 H 0.19 0.34 7.62 -52.48 -0.40 -0.06 16 35 H 0.08 1.58 7.73 -51.93 -0.40 1.18 16 36 H 0.06 0.92 8.14 -51.93 -0.42 0.50 16 LS Contribution 344.15 15.07 5.19 5.19 Total: -1.00 -45.50 344.15 -5.88 -51.38 By element: Atomic # 1 Polarization: 14.55 SS G_CDS: -5.20 Total: 9.36 kcal Atomic # 6 Polarization: 6.02 SS G_CDS: -2.70 Total: 3.32 kcal Atomic # 7 Polarization: -7.86 SS G_CDS: -0.06 Total: -7.92 kcal Atomic # 8 Polarization: -65.87 SS G_CDS: -2.66 Total: -68.53 kcal Atomic # 9 Polarization: -10.87 SS G_CDS: 0.18 Total: -10.70 kcal Atomic # 16 Polarization: 18.52 SS G_CDS: -0.62 Total: 17.91 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -45.50 -5.88 -51.38 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. REAL300017643216.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 274.968 kcal (2) G-P(sol) polarization free energy of solvation -45.501 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 229.467 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.878 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.380 kcal (6) G-S(sol) free energy of system = (1) + (5) 223.589 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.33 seconds