Wall clock time and date at job start Mon Jan 13 2020 20:32:44 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 1.21925 * 1 3 3 O 1.21927 * 119.99740 * 2 1 4 4 C 1.50698 * 120.00046 * 179.73193 * 2 1 3 5 5 N 1.46498 * 110.43281 * 190.36523 * 4 2 1 6 6 S 1.65600 * 120.00217 * 65.43783 * 5 4 2 7 7 O 1.42096 * 106.40454 * 190.47321 * 6 5 4 8 8 O 1.42095 * 106.40071 * 323.39884 * 6 5 4 9 9 C 1.76203 * 107.21380 * 76.93331 * 6 5 4 10 10 C 1.38240 * 120.00004 * 258.49115 * 9 6 5 11 11 C 1.38234 * 119.99753 * 180.02562 * 10 9 6 12 12 C 1.38240 * 120.00110 * 359.97438 * 11 10 9 13 Xx 1.81002 * 119.99795 * 179.97438 * 12 11 10 14 13 F 9.77855 * 104.41068 * 132.77266 * 2 1 3 15 14 F 1.61000 * 89.99987 * 135.00053 * 13 12 11 16 15 F 1.61007 * 89.99790 * 315.00003 * 13 12 11 17 16 F 1.61000 * 89.99807 * 225.00106 * 13 12 11 18 17 F 1.60999 * 89.99970 * 44.99834 * 13 12 11 19 18 C 1.38230 * 120.00074 * 359.96120 * 12 11 10 20 19 C 1.38240 * 120.00254 * 359.85310 * 19 12 11 21 20 C 1.54890 * 110.48560 * 313.04836 * 4 2 1 22 21 C 1.54889 * 102.74840 * 156.62552 * 21 4 2 23 22 C 1.54266 * 104.19368 * 322.05534 * 22 21 4 24 23 C 1.53879 * 106.60030 * 23.61248 * 23 22 21 25 24 H 0.97001 * 119.99881 * 245.44230 * 5 4 2 26 25 H 1.07998 * 119.99903 * 359.97438 * 10 9 6 27 26 H 1.08001 * 119.99548 * 179.97438 * 11 10 9 28 27 H 1.08002 * 120.00238 * 180.02562 * 19 12 11 29 28 H 1.07995 * 120.00357 * 180.02562 * 20 19 12 30 29 H 1.09000 * 110.75477 * 274.93600 * 21 4 2 31 30 H 1.09001 * 110.75298 * 38.30679 * 21 4 2 32 31 H 1.08998 * 110.49211 * 80.73498 * 22 21 4 33 32 H 1.09005 * 110.48584 * 203.38167 * 22 21 4 34 33 H 1.09001 * 110.03544 * 142.89725 * 23 22 21 35 34 H 1.09005 * 110.03347 * 264.33029 * 23 22 21 36 35 H 1.09000 * 110.02953 * 240.71655 * 24 23 22 37 36 H 1.09000 * 110.02905 * 119.28518 * 24 23 22 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0061 5 7 3.3980 -1.0716 0.2520 6 16 3.8983 -0.4647 1.7093 7 8 5.2689 -0.1242 1.5529 8 8 2.9072 0.4684 2.1169 9 6 3.8437 -1.7878 2.8716 10 6 2.7917 -1.8815 3.7635 11 6 2.7492 -2.9192 4.6757 12 6 3.7585 -3.8637 4.6957 13 9 3.6528 -6.4316 6.9521 14 9 4.1044 -6.2611 4.7281 15 9 3.3020 -4.1830 7.0533 16 9 5.2616 -4.9927 6.2235 17 9 2.1447 -5.4513 5.5579 18 6 4.8098 -3.7708 3.8030 19 6 4.8504 -2.7352 2.8882 20 6 1.3861 -2.2648 1.0709 21 6 1.8137 -3.6584 0.5476 22 6 1.6692 -3.5480 -0.9843 23 6 1.7704 -2.0516 -1.3286 24 1 4.0486 -1.2725 -0.4388 25 1 2.0034 -1.1434 3.7482 26 1 1.9275 -2.9921 5.3728 27 1 5.5981 -4.5089 3.8184 28 1 5.6715 -2.6629 2.1905 29 1 1.8232 -2.0690 2.0501 30 1 0.2998 -2.1827 1.1082 31 1 2.8485 -3.8669 0.8192 32 1 1.1525 -4.4320 0.9383 33 1 2.4710 -4.0992 -1.4757 34 1 0.7008 -3.9384 -1.2971 35 1 0.8511 -1.7160 -1.8085 36 1 2.6212 -1.8767 -1.9871 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. 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 REAL300007596582.mol2 37 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 20:32:44 Heat of formation + Delta-G solvation = 212.599218 kcal Electronic energy + Delta-G solvation = -35074.876894 eV Core-core repulsion = 29275.660946 eV Total energy + Delta-G solvation = -5799.215948 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 30.06 seconds Orbital eigenvalues (eV) -43.13127 -43.00586 -42.89726 -42.82808 -42.56356 -40.51177 -38.99571 -36.97170 -35.98432 -35.53782 -33.07582 -32.45580 -32.14532 -31.93779 -28.50366 -27.21486 -24.03511 -23.64412 -21.15925 -20.57847 -19.52753 -18.74827 -17.71064 -17.20361 -16.69372 -15.93761 -15.69517 -15.46081 -15.15469 -14.77119 -14.74684 -14.49560 -14.14987 -13.91195 -13.53215 -13.34657 -13.26179 -13.18392 -13.13147 -12.90260 -12.86720 -12.82281 -12.79411 -12.73682 -12.55580 -12.35661 -12.33821 -12.31832 -11.83065 -11.71732 -11.61295 -11.30047 -11.13756 -11.10873 -10.99157 -10.90451 -10.66114 -10.56365 -10.46074 -10.22416 -10.15358 -10.04038 -9.64103 -7.67097 -7.50546 -7.01509 -4.06617 -3.56946 -2.63211 -0.53640 0.01090 0.44757 2.15075 3.23048 3.24812 3.47296 3.72791 3.92234 4.06935 4.50404 4.53519 4.60257 4.73605 4.85364 4.88166 4.91624 5.03426 5.20558 5.39517 5.44361 5.66540 5.75093 5.79373 5.83484 5.99585 6.03645 6.16070 6.24947 6.38908 6.58720 6.65470 6.84781 7.37299 10.49695 10.85286 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.015274 B = 0.004048 C = 0.003746 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1832.715075 B = 6915.141580 C = 7471.947765 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.689 6.689 2 C 0.497 3.503 3 O -0.662 6.662 4 C 0.102 3.898 5 N -1.069 6.069 6 S 2.688 3.312 7 O -0.958 6.958 8 O -0.890 6.890 9 C -0.674 4.674 10 C 0.042 3.958 11 C -0.133 4.133 12 C 0.416 3.584 13 F -0.137 7.137 14 F -0.171 7.171 15 F -0.168 7.168 16 F -0.174 7.174 17 F -0.162 7.162 18 C -0.134 4.134 19 C 0.033 3.967 20 C -0.136 4.136 21 C -0.124 4.124 22 C -0.120 4.120 23 C -0.103 4.103 24 H 0.411 0.589 25 H 0.201 0.799 26 H 0.193 0.807 27 H 0.191 0.809 28 H 0.189 0.811 29 H 0.050 0.950 30 H 0.101 0.899 31 H 0.057 0.943 32 H 0.063 0.937 33 H 0.059 0.941 34 H 0.064 0.936 35 H 0.082 0.918 36 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.952 -9.250 2.527 12.458 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 -0.605 6.605 2 C 0.328 3.672 3 O -0.575 6.575 4 C 0.012 3.988 5 N -0.830 5.830 6 S 2.766 3.234 7 O -0.948 6.948 8 O -0.880 6.880 9 C -0.750 4.750 10 C 0.024 3.976 11 C -0.151 4.151 12 C 0.410 3.590 13 F -0.137 7.137 14 F -0.170 7.170 15 F -0.166 7.166 16 F -0.173 7.173 17 F -0.160 7.160 18 C -0.152 4.152 19 C 0.015 3.985 20 C -0.174 4.174 21 C -0.162 4.162 22 C -0.158 4.158 23 C -0.143 4.143 24 H 0.245 0.755 25 H 0.217 0.783 26 H 0.210 0.790 27 H 0.208 0.792 28 H 0.206 0.794 29 H 0.068 0.932 30 H 0.120 0.880 31 H 0.075 0.925 32 H 0.082 0.918 33 H 0.078 0.922 34 H 0.083 0.917 35 H 0.101 0.899 36 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges 7.852 -8.015 2.880 11.584 hybrid contribution 0.369 -2.484 0.953 2.686 sum 8.221 -10.499 3.834 13.875 Atomic orbital electron populations 1.90665 1.17144 1.89450 1.63197 1.18078 0.86285 0.85518 0.77278 1.90673 1.73602 1.32986 1.60256 1.22947 0.78643 1.01771 0.95463 1.55104 1.14781 1.83816 1.29329 1.02832 0.73908 0.73231 0.73393 1.93583 1.34206 1.80967 1.86007 1.93753 1.58822 1.53856 1.81530 1.32815 1.01534 1.22047 1.18651 1.21430 0.96581 0.92840 0.86767 1.22105 1.00537 0.90250 1.02160 1.27225 0.97458 0.62493 0.71806 2.00000 1.77802 1.77286 1.58592 1.99920 1.95836 1.81491 1.39704 1.99922 1.94912 1.52015 1.69791 1.99921 1.56861 1.72560 1.87928 1.99921 1.57883 1.94071 1.64132 1.22025 0.99368 1.01432 0.92353 1.21209 0.97099 0.86796 0.93377 1.23180 1.03809 0.93847 0.96581 1.22384 1.00387 0.97264 0.96142 1.22140 1.01417 0.96657 0.95590 1.22176 1.02731 0.93483 0.95881 0.75510 0.78254 0.79003 0.79217 0.79399 0.93202 0.88009 0.92453 0.91789 0.92223 0.91738 0.89892 0.91661 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 634. 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 -0.69 -21.69 17.16 -20.23 -0.35 -22.04 16 2 C 0.50 13.92 5.82 36.00 0.21 14.13 16 3 O -0.66 -20.84 15.28 -27.42 -0.42 -21.26 16 4 C 0.10 1.98 0.80 -131.31 -0.11 1.88 16 5 N -1.07 -17.22 5.20 0.95 0.00 -17.22 16 6 S 2.69 42.79 5.23 -107.50 -0.56 42.22 16 7 O -0.96 -15.71 17.63 -57.17 -1.01 -16.71 16 8 O -0.89 -18.86 13.66 -66.46 -0.91 -19.77 16 9 C -0.67 -7.29 4.87 -39.58 -0.19 -7.49 16 10 C 0.04 0.42 7.03 -39.58 -0.28 0.14 16 11 C -0.13 -1.25 8.62 -39.58 -0.34 -1.59 16 12 C 0.42 4.52 4.82 -39.58 -0.19 4.33 16 13 F -0.14 -2.65 16.66 2.25 0.04 -2.61 16 14 F -0.17 -2.71 15.31 2.25 0.03 -2.68 16 15 F -0.17 -2.73 15.32 2.25 0.03 -2.69 16 16 F -0.17 -2.77 15.32 2.25 0.03 -2.74 16 17 F -0.16 -2.63 15.31 2.25 0.03 -2.60 16 18 C -0.13 -1.10 8.62 -39.58 -0.34 -1.44 16 19 C 0.03 0.26 9.53 -39.58 -0.38 -0.12 16 20 C -0.14 -2.20 5.68 -24.74 -0.14 -2.34 16 21 C -0.12 -1.55 6.79 -25.07 -0.17 -1.72 16 22 C -0.12 -1.54 6.80 -25.61 -0.17 -1.72 16 23 C -0.10 -1.71 6.05 -25.61 -0.15 -1.86 16 24 H 0.41 5.24 8.40 -34.47 -0.29 4.95 16 25 H 0.20 1.96 7.13 -52.49 -0.37 1.58 16 26 H 0.19 1.54 7.40 -52.49 -0.39 1.15 16 27 H 0.19 1.21 7.40 -52.49 -0.39 0.82 16 28 H 0.19 0.87 7.91 -52.49 -0.42 0.45 16 29 H 0.05 0.69 2.52 -51.93 -0.13 0.56 16 30 H 0.10 1.87 7.51 -51.93 -0.39 1.48 16 31 H 0.06 0.59 8.14 -51.93 -0.42 0.17 16 32 H 0.06 0.74 8.14 -51.93 -0.42 0.31 16 33 H 0.06 0.63 8.14 -51.93 -0.42 0.21 16 34 H 0.06 0.80 8.14 -51.93 -0.42 0.38 16 35 H 0.08 1.56 7.75 -51.93 -0.40 1.16 16 36 H 0.06 0.94 7.72 -51.93 -0.40 0.54 16 LS Contribution 323.82 15.07 4.88 4.88 Total: -1.00 -41.92 323.82 -5.31 -47.23 By element: Atomic # 1 Polarization: 18.64 SS G_CDS: -4.87 Total: 13.77 kcal Atomic # 6 Polarization: 4.47 SS G_CDS: -2.26 Total: 2.21 kcal Atomic # 7 Polarization: -17.22 SS G_CDS: 0.00 Total: -17.22 kcal Atomic # 8 Polarization: -77.10 SS G_CDS: -2.68 Total: -79.78 kcal Atomic # 9 Polarization: -13.49 SS G_CDS: 0.18 Total: -13.32 kcal Atomic # 16 Polarization: 42.79 SS G_CDS: -0.56 Total: 42.22 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -41.92 -5.31 -47.23 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. REAL300007596582.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 259.831 kcal (2) G-P(sol) polarization free energy of solvation -41.919 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.912 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.313 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.232 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.599 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.06 seconds