Wall clock time and date at job start Thu Jan 16 2020 19:20:44 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 H 1.08994 * 109.47510 * 305.00071 * 3 2 1 5 5 C 1.53011 * 109.47134 * 64.99887 * 3 2 1 6 6 C 1.52996 * 109.46894 * 184.99623 * 3 2 1 7 7 H 1.08993 * 109.47122 * 60.00537 * 6 3 2 8 8 N 1.46505 * 109.46918 * 179.97438 * 6 3 2 9 9 S 1.65605 * 120.00082 * 214.99810 * 8 6 3 10 10 O 1.42095 * 106.40144 * 178.53930 * 9 8 6 11 11 O 1.42097 * 106.40482 * 311.46562 * 9 8 6 12 12 C 1.76204 * 107.21257 * 65.00336 * 9 8 6 13 13 C 1.38230 * 120.00058 * 270.27013 * 12 9 8 14 14 C 1.38234 * 120.00099 * 180.02562 * 13 12 9 15 15 C 1.38234 * 120.00403 * 359.97438 * 14 13 12 16 Xx 1.80992 * 120.00400 * 179.97438 * 15 14 13 17 16 F 9.12352 * 101.13836 * 284.71653 * 2 1 3 18 17 F 1.61007 * 90.00165 * 134.99842 * 16 15 14 19 18 F 1.61001 * 89.99895 * 314.99384 * 16 15 14 20 19 F 1.61006 * 90.00086 * 224.99531 * 16 15 14 21 20 F 1.60999 * 90.00184 * 44.99556 * 16 15 14 22 21 C 1.38245 * 119.99374 * 359.95167 * 15 14 13 23 22 C 1.38230 * 119.99850 * 359.86265 * 22 15 14 24 23 C 1.50698 * 109.47486 * 300.00168 * 6 3 2 25 24 O 1.21914 * 120.00186 * 70.00036 * 24 6 3 26 25 O 1.21927 * 119.99713 * 249.99945 * 24 6 3 27 26 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 28 27 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 29 28 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 30 29 H 1.09001 * 109.46998 * 119.99705 * 2 1 3 31 30 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 32 31 H 1.08998 * 109.46554 * 60.00185 * 5 3 2 33 32 H 1.08996 * 109.46870 * 179.97438 * 5 3 2 34 33 H 1.09000 * 109.46772 * 299.99985 * 5 3 2 35 34 H 0.96999 * 120.00227 * 35.00292 * 8 6 3 36 35 H 1.08005 * 120.00257 * 359.97438 * 13 12 9 37 36 H 1.08008 * 120.00120 * 179.97438 * 14 13 12 38 37 H 1.08002 * 119.99261 * 180.02562 * 22 15 14 39 38 H 1.08002 * 119.99540 * 179.97438 * 23 22 15 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 6 2.0401 1.4425 0.0000 4 1 1.6055 1.9815 -0.8417 5 6 1.6353 2.1266 1.3074 6 6 3.5649 1.4442 -0.1256 7 1 3.8532 0.9570 -1.0570 8 7 4.0532 2.8255 -0.1262 9 16 5.3651 3.2396 -1.0482 10 8 5.5630 4.6341 -0.8608 11 8 6.3674 2.2691 -0.7786 12 6 4.9053 3.0246 -2.7355 13 6 5.1050 1.8058 -3.3564 14 6 4.7449 1.6373 -4.6803 15 6 4.1844 2.6874 -5.3833 16 9 3.2925 2.2741 -8.6580 17 9 2.3136 3.2091 -6.8310 18 9 5.1134 1.7249 -7.4028 19 9 4.3894 3.8823 -7.4805 20 9 3.0375 1.0517 -6.7534 21 6 3.9833 3.9058 -4.7619 22 6 4.3400 4.0731 -3.4369 23 6 4.1657 0.6990 1.0382 24 8 4.0362 -0.5105 1.1199 25 8 4.7814 1.3056 1.8981 26 1 -0.3633 0.5139 -0.8900 27 1 -0.3633 -1.0276 0.0005 28 1 -0.3633 0.5138 0.8900 29 1 1.8934 -0.5138 0.8900 30 1 1.8934 -0.5138 -0.8900 31 1 2.0699 1.5875 2.1492 32 1 1.9990 3.1540 1.3076 33 1 0.5489 2.1252 1.3969 34 1 3.6081 3.4975 0.4134 35 1 5.5433 0.9854 -2.8074 36 1 4.9013 0.6851 -5.1656 37 1 3.5451 4.7261 -5.3110 38 1 4.1832 5.0251 -2.9516 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300017048852.mol2 39 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 19:20:44 Heat of formation + Delta-G solvation = 194.334024 kcal Electronic energy + Delta-G solvation = -34743.788414 eV Core-core repulsion = 28916.468948 eV Total energy + Delta-G solvation = -5827.319465 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 30.43 seconds Orbital eigenvalues (eV) -43.19851 -43.04440 -42.99946 -42.90288 -42.59441 -40.47422 -38.52348 -37.21115 -35.82087 -35.45205 -33.61530 -32.48396 -32.20130 -32.05495 -29.09492 -26.40829 -24.08735 -23.74856 -23.03257 -20.20243 -19.87612 -18.52131 -18.06826 -17.28300 -16.74107 -15.95505 -15.70079 -15.51807 -14.99252 -14.86866 -14.66422 -14.50695 -14.23472 -13.95992 -13.82688 -13.57222 -13.36540 -13.31904 -13.11545 -13.05666 -12.97056 -12.91857 -12.74697 -12.64818 -12.60508 -12.57756 -12.41952 -12.27197 -12.18315 -12.05229 -11.93341 -11.57728 -11.48791 -11.40776 -11.23102 -11.07227 -10.88517 -10.55477 -10.41581 -10.34946 -10.30364 -10.19050 -10.07091 -9.71098 -7.71113 -7.55684 -7.02250 -4.12272 -3.61460 -2.68637 -0.62769 -0.05935 0.26995 2.07067 3.07236 3.18101 3.40325 3.59152 3.69565 3.99490 4.42236 4.46197 4.58610 4.77833 4.79746 4.90568 5.08526 5.27050 5.31016 5.34284 5.50666 5.75898 5.77817 5.87669 5.98840 6.08221 6.24104 6.30449 6.42289 6.56665 6.58188 6.65114 6.84448 7.12372 7.30427 10.44103 10.81113 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012114 B = 0.003727 C = 0.003266 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2310.766320 B = 7511.810359 C = 8570.710879 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.120 4.120 3 C -0.078 4.078 4 H 0.060 0.940 5 C -0.145 4.145 6 C 0.078 3.922 7 H 0.073 0.927 8 N -1.072 6.072 9 S 2.690 3.310 10 O -0.955 6.955 11 O -0.920 6.920 12 C -0.672 4.672 13 C 0.039 3.961 14 C -0.128 4.128 15 C 0.410 3.590 16 F -0.137 7.137 17 F -0.167 7.167 18 F -0.165 7.165 19 F -0.169 7.169 20 F -0.160 7.160 21 C -0.131 4.131 22 C 0.038 3.962 23 C 0.495 3.505 24 O -0.687 6.687 25 O -0.676 6.676 26 H 0.044 0.956 27 H 0.049 0.951 28 H 0.052 0.948 29 H 0.094 0.906 30 H 0.057 0.943 31 H 0.067 0.933 32 H 0.048 0.952 33 H 0.051 0.949 34 H 0.418 0.582 35 H 0.196 0.804 36 H 0.190 0.810 37 H 0.188 0.812 38 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.821 7.696 -8.986 12.433 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 -0.207 4.207 2 C -0.158 4.158 3 C -0.098 4.098 4 H 0.078 0.922 5 C -0.202 4.202 6 C -0.031 4.031 7 H 0.091 0.909 8 N -0.836 5.836 9 S 2.770 3.230 10 O -0.945 6.945 11 O -0.909 6.909 12 C -0.750 4.750 13 C 0.021 3.979 14 C -0.146 4.146 15 C 0.403 3.597 16 F -0.137 7.137 17 F -0.165 7.165 18 F -0.164 7.164 19 F -0.167 7.167 20 F -0.158 7.158 21 C -0.149 4.149 22 C 0.019 3.981 23 C 0.328 3.672 24 O -0.602 6.602 25 O -0.590 6.590 26 H 0.063 0.937 27 H 0.068 0.932 28 H 0.071 0.929 29 H 0.113 0.887 30 H 0.075 0.925 31 H 0.086 0.914 32 H 0.067 0.933 33 H 0.070 0.930 34 H 0.255 0.745 35 H 0.213 0.787 36 H 0.207 0.793 37 H 0.205 0.795 38 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges -2.749 7.623 -8.512 11.753 hybrid contribution -1.240 0.134 -2.316 2.631 sum -3.989 7.757 -10.828 13.905 Atomic orbital electron populations 1.21843 0.96973 1.00967 1.00942 1.21620 0.93984 0.95637 1.04606 1.21108 0.93343 0.97298 0.98024 0.92151 1.21839 1.00139 0.99981 0.98275 1.22652 0.95853 0.80217 1.04342 0.90948 1.55020 1.52593 1.18149 1.57885 1.02633 0.74150 0.73832 0.72371 1.93584 1.84752 1.31399 1.84726 1.93687 1.54292 1.61524 1.81420 1.32490 1.12002 1.00224 1.30307 1.21463 0.91118 0.97288 0.88050 1.22011 0.99358 1.01529 0.91652 1.27261 0.98074 0.94879 0.39468 2.00000 1.92958 1.21197 1.99516 1.99920 1.79029 1.44402 1.93191 1.99922 1.71181 1.48513 1.96745 1.99920 1.99891 1.20208 1.96713 1.99923 1.98509 1.24391 1.93020 1.21943 1.03207 0.96725 0.93028 1.21273 0.89842 0.99638 0.87303 1.18166 0.79347 0.86036 0.83673 1.90656 1.69496 1.18023 1.82054 1.90655 1.50288 1.73566 1.44479 0.93690 0.93181 0.92876 0.88744 0.92462 0.91387 0.93303 0.92992 0.74473 0.78670 0.79271 0.79503 0.78973 Number of geometries 1 Number of calculations of the screened coulomb radii 9 The total number of SCF iterations 603. 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 -0.15 -2.01 9.67 37.16 0.36 -1.65 16 2 C -0.12 -2.05 4.72 -26.73 -0.13 -2.17 16 3 C -0.08 -1.26 2.40 -90.62 -0.22 -1.48 16 4 H 0.06 0.79 8.14 -51.93 -0.42 0.37 16 5 C -0.14 -2.33 8.52 37.16 0.32 -2.01 16 6 C 0.08 1.50 2.51 -69.08 -0.17 1.33 16 7 H 0.07 1.22 7.21 -51.93 -0.37 0.84 16 8 N -1.07 -17.24 4.95 -5.88 -0.03 -17.27 16 9 S 2.69 38.79 5.65 -107.50 -0.61 38.18 16 10 O -0.95 -14.16 17.28 -57.17 -0.99 -15.15 16 11 O -0.92 -17.37 17.05 -57.17 -0.97 -18.35 16 12 C -0.67 -6.53 5.82 -39.59 -0.23 -6.76 16 13 C 0.04 0.35 8.88 -39.59 -0.35 0.00 16 14 C -0.13 -1.12 8.62 -39.58 -0.34 -1.46 16 15 C 0.41 4.24 4.82 -39.58 -0.19 4.05 16 16 F -0.14 -2.59 16.65 2.25 0.04 -2.55 16 17 F -0.17 -2.59 15.30 2.25 0.03 -2.55 16 18 F -0.17 -2.61 15.32 2.25 0.03 -2.57 16 19 F -0.17 -2.60 15.31 2.25 0.03 -2.57 16 20 F -0.16 -2.55 15.31 2.25 0.03 -2.52 16 21 C -0.13 -1.00 8.62 -39.58 -0.34 -1.34 16 22 C 0.04 0.27 9.52 -39.59 -0.38 -0.11 16 23 C 0.50 13.58 5.89 36.00 0.21 13.79 16 24 O -0.69 -20.96 15.69 -20.22 -0.32 -21.28 16 25 O -0.68 -20.94 17.36 -20.23 -0.35 -21.29 16 26 H 0.04 0.53 8.14 -51.93 -0.42 0.11 16 27 H 0.05 0.63 8.14 -51.93 -0.42 0.21 16 28 H 0.05 0.68 6.56 -51.93 -0.34 0.34 16 29 H 0.09 1.99 6.22 -51.93 -0.32 1.67 16 30 H 0.06 0.94 8.14 -51.93 -0.42 0.52 16 31 H 0.07 1.35 7.22 -51.93 -0.37 0.98 16 32 H 0.05 0.69 6.51 -51.93 -0.34 0.35 16 33 H 0.05 0.70 6.56 -51.93 -0.34 0.36 16 34 H 0.42 6.00 7.03 -34.47 -0.24 5.76 16 35 H 0.20 1.61 7.62 -52.48 -0.40 1.21 16 36 H 0.19 1.40 7.40 -52.48 -0.39 1.02 16 37 H 0.19 1.11 7.40 -52.49 -0.39 0.72 16 38 H 0.19 0.82 7.62 -52.49 -0.40 0.42 16 LS Contribution 345.78 15.07 5.21 5.21 Total: -1.00 -40.71 345.78 -4.94 -45.66 By element: Atomic # 1 Polarization: 20.47 SS G_CDS: -5.60 Total: 14.87 kcal Atomic # 6 Polarization: 3.64 SS G_CDS: -1.46 Total: 2.18 kcal Atomic # 7 Polarization: -17.24 SS G_CDS: -0.03 Total: -17.27 kcal Atomic # 8 Polarization: -73.43 SS G_CDS: -2.63 Total: -76.06 kcal Atomic # 9 Polarization: -12.94 SS G_CDS: 0.18 Total: -12.77 kcal Atomic # 16 Polarization: 38.79 SS G_CDS: -0.61 Total: 38.18 kcal Total LS contribution 5.21 Total: 5.21 kcal Total: -40.71 -4.94 -45.66 kcal The number of atoms in the molecule is 38 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. REAL300017048852.mol2 39 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 239.991 kcal (2) G-P(sol) polarization free energy of solvation -40.712 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.279 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.945 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.657 kcal (6) G-S(sol) free energy of system = (1) + (5) 194.334 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.43 seconds