Wall clock time and date at job start Mon Jan 13 2020 20:00:45 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 1.53002 * 1 3 3 C 1.53004 * 109.46573 * 2 1 4 4 C 1.52994 * 109.47613 * 119.99623 * 2 1 3 5 5 C 1.53007 * 109.46839 * 55.00343 * 4 2 1 6 6 N 1.46496 * 109.47573 * 175.00142 * 4 2 1 7 7 S 1.65593 * 120.00068 * 279.42830 * 6 4 2 8 8 O 1.42100 * 106.40282 * 174.65956 * 7 6 4 9 9 O 1.42104 * 106.40508 * 307.58076 * 7 6 4 10 10 C 1.76209 * 107.21986 * 61.12146 * 7 6 4 11 11 C 1.38232 * 119.99498 * 263.29541 * 10 7 6 12 12 C 1.38237 * 119.99394 * 179.97438 * 11 10 7 13 13 C 1.38228 * 120.00364 * 359.97438 * 12 11 10 14 Xx 1.80998 * 120.00166 * 179.97438 * 13 12 11 15 14 F 7.32273 * 93.55779 * 263.29003 * 2 1 3 16 15 F 1.61006 * 89.99956 * 134.99994 * 14 13 12 17 16 F 1.60993 * 90.00206 * 315.00020 * 14 13 12 18 17 F 1.61004 * 90.00082 * 224.99780 * 14 13 12 19 18 F 1.61002 * 90.00227 * 44.99945 * 14 13 12 20 19 C 1.38238 * 119.99996 * 359.95568 * 13 12 11 21 20 C 1.38231 * 119.99720 * 83.01985 * 10 7 6 22 21 C 1.50703 * 109.47217 * 295.00600 * 4 2 1 23 22 O 1.21922 * 119.99896 * 66.84646 * 22 4 2 24 23 O 1.21918 * 119.99849 * 246.84503 * 22 4 2 25 24 H 1.08995 * 109.47526 * 60.00182 * 1 2 3 26 25 H 1.09008 * 109.46646 * 179.97438 * 1 2 3 27 26 H 1.08999 * 109.47114 * 299.99662 * 1 2 3 28 27 H 1.08999 * 109.47114 * 240.00338 * 2 1 3 29 28 H 1.09000 * 109.47030 * 180.02562 * 3 2 1 30 29 H 1.09001 * 109.47448 * 299.99554 * 3 2 1 31 30 H 1.08995 * 109.47494 * 60.00009 * 3 2 1 32 31 H 1.09000 * 109.46925 * 51.83525 * 5 4 2 33 32 H 1.08998 * 109.47121 * 171.83953 * 5 4 2 34 33 H 1.09007 * 109.46983 * 291.83279 * 5 4 2 35 34 H 0.97003 * 120.00006 * 99.42228 * 6 4 2 36 35 H 1.07996 * 120.00493 * 359.97438 * 11 10 7 37 36 H 1.08004 * 119.99922 * 179.97438 * 12 11 10 38 37 H 1.07995 * 120.00189 * 180.02562 * 20 13 12 39 38 H 1.07991 * 120.00362 * 0.20819 * 21 10 7 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 1.5300 0.0000 0.0000 3 6 2.0399 1.4426 0.0000 4 6 2.0401 -0.7211 1.2492 5 6 1.4301 -2.1228 1.3137 6 7 3.5001 -0.8262 1.1905 7 16 4.2088 -2.0152 0.2816 8 8 5.6087 -1.7755 0.3284 9 8 3.6160 -3.2402 0.6907 10 6 3.7156 -1.7576 -1.3903 11 6 2.6489 -2.4648 -1.9129 12 6 2.2617 -2.2623 -3.2243 13 6 2.9406 -1.3524 -4.0130 14 9 1.9844 -0.8540 -7.2586 15 9 2.5522 0.5040 -5.5200 16 9 2.3156 -2.6796 -5.9407 17 9 3.9750 -1.1412 -6.1932 18 9 0.8928 -1.0345 -5.2675 19 6 4.0064 -0.6443 -3.4899 20 6 4.3917 -0.8444 -2.1774 21 6 1.6414 0.0572 2.4766 22 8 0.4649 0.1533 2.7819 23 8 2.4952 0.5906 3.1641 24 1 -0.3634 0.5138 -0.8899 25 1 -0.3633 -1.0278 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8933 -0.5138 -0.8900 28 1 3.1299 1.4427 -0.0005 29 1 1.6766 1.9564 -0.8900 30 1 1.6766 1.9564 0.8899 31 1 1.5953 -2.6349 0.3657 32 1 1.9010 -2.6873 2.1185 33 1 0.3595 -2.0448 1.5029 34 1 4.0518 -0.1992 1.6841 35 1 2.1182 -3.1753 -1.2967 36 1 1.4285 -2.8150 -3.6329 37 1 4.5366 0.0669 -4.1058 38 1 5.2243 -0.2912 -1.7688 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 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 REAL300008186598.mol2 39 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 20:00:45 Heat of formation + Delta-G solvation = 204.528248 kcal Electronic energy + Delta-G solvation = -36017.240105 eV Core-core repulsion = 30190.362694 eV Total energy + Delta-G solvation = -5826.877410 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 14.78 seconds Orbital eigenvalues (eV) -43.16201 -43.03880 -42.92733 -42.86380 -42.60038 -40.60108 -39.01898 -37.38323 -35.99672 -35.46431 -33.17542 -32.50146 -32.18336 -32.03032 -29.08168 -26.35379 -24.12438 -23.79211 -23.52324 -20.99642 -19.75265 -18.59560 -17.79586 -17.20582 -16.77202 -15.99676 -15.87815 -15.55711 -15.06024 -14.81358 -14.73688 -14.50337 -14.10857 -13.94834 -13.62267 -13.50725 -13.38740 -13.29796 -13.05578 -12.93200 -12.90710 -12.88147 -12.81350 -12.63236 -12.58024 -12.40941 -12.37569 -12.30385 -12.25977 -12.12156 -11.75285 -11.73725 -11.58990 -11.48957 -11.17821 -11.06459 -10.89050 -10.69177 -10.65907 -10.47361 -10.40317 -10.23751 -10.15157 -9.16071 -7.89135 -7.76326 -7.26427 -4.09812 -3.59971 -2.69524 -0.63162 -0.05689 0.21100 2.06569 2.93252 3.17001 3.38607 3.55045 3.59984 3.97030 4.43106 4.45298 4.50365 4.73973 4.78518 4.95567 5.04240 5.08277 5.28987 5.36391 5.51158 5.66955 5.82816 5.95002 6.09895 6.19590 6.28782 6.38023 6.43748 6.49691 6.70780 6.75605 6.91574 7.09019 7.41684 10.24923 10.62729 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014317 B = 0.004182 C = 0.003748 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1955.307237 B = 6694.039108 C = 7469.599582 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C -0.094 4.094 3 C -0.144 4.144 4 C 0.101 3.899 5 C -0.156 4.156 6 N -1.069 6.069 7 S 2.688 3.312 8 O -0.955 6.955 9 O -0.939 6.939 10 C -0.665 4.665 11 C 0.035 3.965 12 C -0.130 4.130 13 C 0.419 3.581 14 F -0.134 7.134 15 F -0.165 7.165 16 F -0.173 7.173 17 F -0.174 7.174 18 F -0.161 7.161 19 C -0.130 4.130 20 C 0.038 3.962 21 C 0.516 3.484 22 O -0.674 6.674 23 O -0.682 6.682 24 H 0.040 0.960 25 H 0.052 0.948 26 H 0.094 0.906 27 H 0.046 0.954 28 H 0.050 0.950 29 H 0.046 0.954 30 H 0.068 0.932 31 H 0.044 0.956 32 H 0.073 0.927 33 H 0.083 0.917 34 H 0.429 0.571 35 H 0.197 0.803 36 H 0.193 0.807 37 H 0.193 0.807 38 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.133 -4.996 -10.216 12.477 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 -0.210 4.210 2 C -0.114 4.114 3 C -0.201 4.201 4 C 0.009 3.991 5 C -0.214 4.214 6 N -0.836 5.836 7 S 2.770 3.230 8 O -0.945 6.945 9 O -0.929 6.929 10 C -0.745 4.745 11 C 0.017 3.983 12 C -0.148 4.148 13 C 0.413 3.587 14 F -0.134 7.134 15 F -0.164 7.164 16 F -0.171 7.171 17 F -0.173 7.173 18 F -0.159 7.159 19 C -0.148 4.148 20 C 0.020 3.980 21 C 0.348 3.652 22 O -0.588 6.588 23 O -0.597 6.597 24 H 0.059 0.941 25 H 0.071 0.929 26 H 0.112 0.888 27 H 0.065 0.935 28 H 0.069 0.931 29 H 0.065 0.935 30 H 0.087 0.913 31 H 0.063 0.937 32 H 0.092 0.908 33 H 0.102 0.898 34 H 0.270 0.730 35 H 0.214 0.786 36 H 0.210 0.790 37 H 0.210 0.790 38 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges 5.457 -5.547 -9.683 12.422 hybrid contribution -0.430 0.668 -2.344 2.475 sum 5.027 -4.879 -12.026 13.918 Atomic orbital electron populations 1.22011 0.93725 1.02176 1.03091 1.21442 0.97652 0.96865 0.95457 1.21781 1.00443 0.95878 1.01986 1.21913 0.76580 0.98445 1.02117 1.22371 1.03480 0.93861 1.01661 1.55142 1.16010 1.52014 1.60408 1.02640 0.73047 0.74728 0.72625 1.93599 1.29182 1.85792 1.85899 1.93661 1.77811 1.42690 1.78711 1.32299 1.06429 1.06250 1.29480 1.21463 0.92230 0.95565 0.89023 1.22072 1.03840 0.98557 0.90319 1.27191 0.93628 0.98349 0.39564 2.00000 1.65548 1.54608 1.93292 1.99922 1.91847 1.42188 1.82420 1.99920 1.84190 1.34987 1.98016 1.99920 1.41759 1.78827 1.96768 1.99923 1.54650 1.83373 1.78000 1.22046 0.95566 1.02478 0.94705 1.21233 0.97078 0.93011 0.86682 1.17695 0.86468 0.79021 0.81989 1.90648 1.23167 1.70029 1.74949 1.90640 1.56532 1.56104 1.56454 0.94092 0.92854 0.88766 0.93545 0.93113 0.93535 0.91251 0.93690 0.90825 0.89812 0.73015 0.78608 0.78973 0.79041 0.79074 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 293. 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 -2.55 8.35 37.16 0.31 -2.24 16 2 C -0.09 -1.52 2.33 -90.62 -0.21 -1.73 16 3 C -0.14 -2.35 8.76 37.16 0.33 -2.02 16 4 C 0.10 1.92 0.61 -132.97 -0.08 1.84 16 5 C -0.16 -2.70 6.20 37.16 0.23 -2.47 16 6 N -1.07 -17.53 4.89 -0.40 0.00 -17.54 16 7 S 2.69 35.06 5.40 -107.50 -0.58 34.48 16 8 O -0.95 -13.65 17.48 -57.17 -1.00 -14.65 16 9 O -0.94 -13.74 13.56 -57.17 -0.78 -14.52 16 10 C -0.67 -6.32 4.01 -39.59 -0.16 -6.48 16 11 C 0.04 0.29 7.43 -39.58 -0.29 0.00 16 12 C -0.13 -1.09 8.62 -39.59 -0.34 -1.43 16 13 C 0.42 4.35 4.82 -39.58 -0.19 4.16 16 14 F -0.13 -2.57 16.66 2.25 0.04 -2.53 16 15 F -0.17 -2.64 15.31 2.25 0.03 -2.60 16 16 F -0.17 -2.70 15.31 2.25 0.03 -2.66 16 17 F -0.17 -2.71 15.31 2.25 0.03 -2.68 16 18 F -0.16 -2.59 15.31 2.25 0.03 -2.55 16 19 C -0.13 -1.04 8.62 -39.58 -0.34 -1.38 16 20 C 0.04 0.29 9.52 -39.58 -0.38 -0.09 16 21 C 0.52 13.66 5.22 36.01 0.19 13.85 16 22 O -0.67 -19.77 15.06 -20.23 -0.30 -20.08 16 23 O -0.68 -20.15 16.67 -20.22 -0.34 -20.49 16 24 H 0.04 0.59 8.14 -51.93 -0.42 0.17 16 25 H 0.05 0.80 6.54 -51.92 -0.34 0.46 16 26 H 0.09 1.95 5.88 -51.93 -0.31 1.64 16 27 H 0.05 0.58 4.26 -51.93 -0.22 0.36 16 28 H 0.05 0.73 7.75 -51.93 -0.40 0.33 16 29 H 0.05 0.65 8.14 -51.93 -0.42 0.23 16 30 H 0.07 1.39 7.07 -51.93 -0.37 1.02 16 31 H 0.04 0.59 4.08 -51.93 -0.21 0.37 16 32 H 0.07 1.36 7.44 -51.93 -0.39 0.97 16 33 H 0.08 1.51 6.47 -51.93 -0.34 1.18 16 34 H 0.43 7.37 7.76 -34.46 -0.27 7.10 16 35 H 0.20 1.30 5.84 -52.49 -0.31 0.99 16 36 H 0.19 1.31 7.40 -52.48 -0.39 0.92 16 37 H 0.19 1.22 7.40 -52.49 -0.39 0.83 16 38 H 0.19 0.95 7.78 -52.49 -0.41 0.54 16 LS Contribution 327.44 15.07 4.93 4.93 Total: -1.00 -37.77 327.44 -4.01 -41.77 By element: Atomic # 1 Polarization: 22.29 SS G_CDS: -5.18 Total: 17.12 kcal Atomic # 6 Polarization: 2.94 SS G_CDS: -0.94 Total: 2.00 kcal Atomic # 7 Polarization: -17.53 SS G_CDS: 0.00 Total: -17.54 kcal Atomic # 8 Polarization: -67.32 SS G_CDS: -2.42 Total: -69.73 kcal Atomic # 9 Polarization: -13.21 SS G_CDS: 0.18 Total: -13.03 kcal Atomic # 16 Polarization: 35.06 SS G_CDS: -0.58 Total: 34.48 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -37.77 -4.01 -41.77 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. REAL300008186598.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 246.302 kcal (2) G-P(sol) polarization free energy of solvation -37.768 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 208.534 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.006 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.774 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.528 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.78 seconds