Wall clock time and date at job start Wed Jan 15 2020 12:15:52 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 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 N 1.46496 * 109.47487 * 299.99762 * 4 2 1 6 6 S 1.65603 * 120.00029 * 165.00068 * 5 4 2 7 7 O 1.42100 * 106.40218 * 178.53988 * 6 5 4 8 8 O 1.42098 * 106.40402 * 311.46308 * 6 5 4 9 9 C 1.76198 * 107.21808 * 65.00385 * 6 5 4 10 10 C 1.38237 * 120.00136 * 270.27325 * 9 6 5 11 11 C 1.38226 * 120.00264 * 179.97438 * 10 9 6 12 12 C 1.38230 * 120.00319 * 359.97438 * 11 10 9 13 Xx 1.81002 * 120.00505 * 179.97438 * 12 11 10 14 13 F 9.79244 * 142.63246 * 107.35905 * 2 1 3 15 14 F 1.61000 * 90.00112 * 134.99536 * 13 12 11 16 15 F 1.61000 * 89.99803 * 315.00031 * 13 12 11 17 16 F 1.60991 * 89.99884 * 224.99940 * 13 12 11 18 17 F 1.61003 * 89.99686 * 44.99899 * 13 12 11 19 18 C 1.38243 * 119.99792 * 359.95279 * 12 11 10 20 19 C 1.38228 * 119.99639 * 359.86442 * 19 12 11 21 20 C 1.50698 * 109.47184 * 239.99667 * 2 1 3 22 21 O 1.21925 * 119.99323 * 60.00315 * 21 2 1 23 22 O 1.21918 * 120.00126 * 240.00245 * 21 2 1 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 28 27 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 29 28 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 30 29 H 1.09001 * 109.47362 * 60.00551 * 4 2 1 31 30 H 1.09002 * 109.46716 * 179.97438 * 4 2 1 32 31 H 0.97000 * 120.00155 * 345.00389 * 5 4 2 33 32 H 1.08008 * 119.99733 * 359.97438 * 10 9 6 34 33 H 1.08007 * 120.00218 * 179.97438 * 11 10 9 35 34 H 1.08001 * 119.99910 * 180.02562 * 19 12 11 36 35 H 1.08009 * 119.99896 * 180.02562 * 20 19 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 6 2.0401 1.4425 0.0000 4 6 2.0399 -0.7212 1.2493 5 7 1.5516 -0.0306 2.4454 6 16 1.6255 -0.7782 3.9213 7 8 1.1155 0.1510 4.8677 8 8 1.0838 -2.0792 3.7397 9 6 3.3300 -0.9987 4.3095 10 6 3.9850 -2.1509 3.9166 11 6 5.3222 -2.3237 4.2206 12 6 6.0049 -1.3441 4.9172 13 9 9.3127 -1.7732 5.6726 14 9 8.0573 -0.0590 4.8510 15 9 7.4544 -3.0823 5.7808 16 9 7.4809 -1.0546 6.8159 17 9 8.0307 -2.0868 3.8159 18 6 5.3504 -0.1912 5.3088 19 6 4.0140 -0.0168 5.0014 20 6 2.0324 -0.7105 -1.2304 21 8 1.7378 -0.2938 -2.3377 22 8 2.7333 -1.7017 -1.1185 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.6767 1.9563 0.8900 27 1 3.1301 1.4425 0.0005 28 1 1.6767 1.9563 -0.8900 29 1 1.6767 -1.7489 1.2493 30 1 3.1300 -0.7217 1.2491 31 1 1.1850 0.8645 2.3730 32 1 3.4517 -2.9162 3.3719 33 1 5.8339 -3.2241 3.9140 34 1 5.8838 0.5744 5.8527 35 1 3.5027 0.8842 5.3071 RHF calculation, no. of doubly occupied orbitals= 64 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 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 REAL300010823235.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:15:52 Heat of formation + Delta-G solvation = 197.784234 kcal Electronic energy + Delta-G solvation = -32012.375266 eV Core-core repulsion = 26340.743032 eV Total energy + Delta-G solvation = -5671.632234 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 11.68 seconds Orbital eigenvalues (eV) -43.54536 -43.50551 -42.86448 -42.62966 -42.52895 -40.44425 -38.40313 -37.56878 -36.19311 -35.65897 -32.52613 -32.45806 -32.15829 -31.91083 -26.65351 -25.65303 -24.06835 -23.77348 -21.36873 -20.05842 -18.75261 -18.04733 -16.88573 -16.72615 -15.98263 -15.84821 -15.61668 -14.88014 -14.71139 -14.66239 -14.51909 -14.33135 -14.19966 -13.93337 -13.61842 -13.37452 -13.30294 -13.25145 -13.03391 -12.94707 -12.75103 -12.66043 -12.61687 -12.48581 -12.41952 -12.35115 -12.28446 -12.16879 -12.12812 -11.75738 -11.58026 -11.50933 -11.42983 -11.33630 -11.12171 -10.60215 -10.37510 -10.35017 -10.13720 -10.03740 -9.41368 -7.77327 -7.64654 -7.13584 -4.16366 -3.82991 -2.56852 -0.61727 -0.03138 0.01715 2.07224 2.73368 3.23711 3.34283 3.42405 3.57967 3.97658 4.34149 4.45452 4.49485 4.77640 4.80629 5.05464 5.14895 5.18117 5.33122 5.58352 5.69200 5.79656 6.13806 6.18676 6.19385 6.27547 6.51544 6.54175 6.83088 6.91262 6.96457 7.01600 10.41768 10.78862 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.013492 B = 0.003650 C = 0.003210 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2074.741138 B = 7670.279250 C = 8720.492174 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.122 4.122 2 C -0.141 4.141 3 C -0.122 4.122 4 C 0.139 3.861 5 N -1.105 6.105 6 S 2.696 3.304 7 O -0.952 6.952 8 O -0.936 6.936 9 C -0.673 4.673 10 C 0.039 3.961 11 C -0.127 4.127 12 C 0.412 3.588 13 F -0.006 7.006 14 F -0.225 7.225 15 F -0.239 7.239 16 F -0.186 7.186 17 F -0.111 7.111 18 C -0.133 4.133 19 C 0.033 3.967 20 C 0.507 3.493 21 O -0.688 6.688 22 O -0.695 6.695 23 H 0.060 0.940 24 H 0.050 0.950 25 H 0.041 0.959 26 H 0.039 0.961 27 H 0.048 0.952 28 H 0.061 0.939 29 H 0.086 0.914 30 H 0.068 0.932 31 H 0.420 0.580 32 H 0.195 0.805 33 H 0.189 0.811 34 H 0.187 0.813 35 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.077 3.012 16.816 17.117 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 -0.179 4.179 2 C -0.146 4.146 3 C -0.179 4.179 4 C 0.015 3.985 5 N -0.870 5.870 6 S 2.779 3.221 7 O -0.941 6.941 8 O -0.926 6.926 9 C -0.754 4.754 10 C 0.020 3.980 11 C -0.145 4.145 12 C 0.404 3.596 13 F -0.006 7.006 14 F -0.222 7.222 15 F -0.236 7.236 16 F -0.184 7.184 17 F -0.110 7.110 18 C -0.151 4.151 19 C 0.015 3.985 20 C 0.341 3.659 21 O -0.603 6.603 22 O -0.611 6.611 23 H 0.079 0.921 24 H 0.069 0.931 25 H 0.060 0.940 26 H 0.058 0.942 27 H 0.067 0.933 28 H 0.081 0.919 29 H 0.104 0.896 30 H 0.086 0.914 31 H 0.257 0.743 32 H 0.212 0.788 33 H 0.206 0.794 34 H 0.204 0.796 35 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges 0.642 2.367 17.012 17.188 hybrid contribution 2.005 0.467 0.471 2.112 sum 2.647 2.834 17.484 17.909 Atomic orbital electron populations 1.21576 0.94368 1.01382 1.00604 1.22044 0.96860 0.97283 0.98363 1.21583 1.00447 0.95271 1.00613 1.21363 0.98491 0.96259 0.82421 1.55599 1.77609 1.30967 1.22792 1.02259 0.72700 0.74294 0.72844 1.93615 1.76637 1.63420 1.60476 1.93651 1.73953 1.39438 1.85535 1.32095 1.30362 1.01904 1.11014 1.21386 0.88148 0.96118 0.92302 1.22039 0.92151 1.01652 0.98707 1.27124 0.40622 0.95116 0.96753 1.99967 1.18222 1.93749 1.88665 1.99927 1.97083 1.38565 1.86595 1.99925 1.91097 1.76299 1.56275 1.99915 1.36525 1.94627 1.87331 1.99955 1.95361 1.22547 1.93107 1.21931 0.92589 0.97533 1.03016 1.21214 0.87961 0.98520 0.90851 1.17885 0.79576 0.82771 0.85670 1.90645 1.67765 1.73460 1.28473 1.90634 1.47671 1.32789 1.90000 0.92129 0.93120 0.94027 0.94194 0.93284 0.91946 0.89593 0.91387 0.74291 0.78810 0.79431 0.79559 0.79323 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 249. 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 -0.12 -2.25 8.22 37.16 0.31 -1.95 16 2 C -0.14 -2.91 0.71 -155.66 -0.11 -3.02 16 3 C -0.12 -2.14 8.21 37.16 0.31 -1.84 16 4 C 0.14 2.30 4.40 -4.04 -0.02 2.28 16 5 N -1.10 -12.87 5.33 -10.62 -0.06 -12.92 16 6 S 2.70 27.75 5.74 -107.50 -0.62 27.13 16 7 O -0.95 -10.70 17.28 -57.17 -0.99 -11.69 16 8 O -0.94 -12.35 16.76 -57.17 -0.96 -13.31 16 9 C -0.67 -5.47 5.95 -39.58 -0.24 -5.71 16 10 C 0.04 0.31 9.52 -39.59 -0.38 -0.07 16 11 C -0.13 -1.10 8.62 -39.59 -0.34 -1.44 16 12 C 0.41 4.26 4.82 -39.58 -0.19 4.07 16 13 F -0.01 -0.10 16.66 2.25 0.04 -0.07 16 14 F -0.22 -3.50 15.31 2.25 0.03 -3.46 16 15 F -0.24 -3.73 15.31 2.25 0.03 -3.70 16 16 F -0.19 -2.80 15.31 2.25 0.03 -2.77 16 17 F -0.11 -1.69 15.31 2.25 0.03 -1.66 16 18 C -0.13 -1.01 8.62 -39.58 -0.34 -1.36 16 19 C 0.03 0.21 9.52 -39.59 -0.38 -0.17 16 20 C 0.51 14.71 6.72 36.00 0.24 14.95 16 21 O -0.69 -22.57 17.67 -20.23 -0.36 -22.93 16 22 O -0.69 -21.93 16.88 -20.22 -0.34 -22.28 16 23 H 0.06 1.18 8.09 -51.93 -0.42 0.76 16 24 H 0.05 0.95 8.14 -51.93 -0.42 0.53 16 25 H 0.04 0.60 7.20 -51.93 -0.37 0.22 16 26 H 0.04 0.52 6.60 -51.93 -0.34 0.18 16 27 H 0.05 0.86 8.14 -51.93 -0.42 0.44 16 28 H 0.06 1.19 8.09 -51.93 -0.42 0.77 16 29 H 0.09 1.50 7.71 -51.93 -0.40 1.10 16 30 H 0.07 1.09 8.10 -51.93 -0.42 0.67 16 31 H 0.42 4.21 6.47 -34.47 -0.22 3.98 16 32 H 0.20 1.26 7.62 -52.48 -0.40 0.86 16 33 H 0.19 1.41 7.40 -52.48 -0.39 1.02 16 34 H 0.19 1.16 7.40 -52.49 -0.39 0.77 16 35 H 0.19 0.65 7.62 -52.48 -0.40 0.25 16 LS Contribution 331.44 15.07 4.99 4.99 Total: -1.00 -41.01 331.44 -4.31 -45.32 By element: Atomic # 1 Polarization: 16.59 SS G_CDS: -5.02 Total: 11.57 kcal Atomic # 6 Polarization: 6.91 SS G_CDS: -1.14 Total: 5.77 kcal Atomic # 7 Polarization: -12.87 SS G_CDS: -0.06 Total: -12.92 kcal Atomic # 8 Polarization: -67.56 SS G_CDS: -2.64 Total: -70.21 kcal Atomic # 9 Polarization: -11.83 SS G_CDS: 0.18 Total: -11.65 kcal Atomic # 16 Polarization: 27.75 SS G_CDS: -0.62 Total: 27.13 kcal Total LS contribution 4.99 Total: 4.99 kcal Total: -41.01 -4.31 -45.32 kcal The number of atoms in the molecule is 35 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. REAL300010823235.mol2 36 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 243.104 kcal (2) G-P(sol) polarization free energy of solvation -41.011 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.093 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.308 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.320 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.784 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.68 seconds