Wall clock time and date at job start Tue Jan 14 2020 12:27:37 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 1.21897 * 1 3 3 N 1.34349 * 126.56185 * 2 1 4 4 C 1.31703 * 105.81387 * 180.12612 * 3 2 1 5 5 C 1.50699 * 126.17819 * 179.85389 * 4 3 2 6 6 C 1.52996 * 109.47094 * 359.71529 * 5 4 3 7 7 N 1.46500 * 109.46863 * 180.02562 * 6 5 4 8 8 S 1.65606 * 120.00055 * 165.00064 * 7 6 5 9 9 O 1.42105 * 106.40008 * 311.45637 * 8 7 6 10 10 O 1.42098 * 106.40370 * 178.53822 * 8 7 6 11 11 C 1.76193 * 107.21910 * 64.99793 * 8 7 6 12 12 C 1.33469 * 122.55281 * 294.71331 * 11 8 7 13 13 Cl 1.73602 * 125.19955 * 359.97438 * 12 11 8 14 14 S 1.75887 * 109.60400 * 179.87252 * 12 11 8 15 15 C 1.75885 * 90.98611 * 0.32571 * 14 12 11 16 16 Br 1.89096 * 125.18939 * 179.84878 * 15 14 12 17 17 C 1.33431 * 109.61454 * 359.81759 * 15 14 12 18 18 N 1.33669 * 107.64048 * 359.58947 * 4 3 2 19 19 O 1.21341 * 110.12653 * 0.26526 * 18 4 3 20 20 H 1.08998 * 109.46918 * 239.70872 * 5 4 3 21 21 H 1.09002 * 109.46745 * 119.71314 * 5 4 3 22 22 H 1.09002 * 109.47598 * 60.00350 * 6 5 4 23 23 H 1.09002 * 109.47149 * 299.99538 * 6 5 4 24 24 H 0.97002 * 120.00335 * 345.00104 * 7 6 5 25 25 H 1.07998 * 122.54776 * 179.97438 * 17 15 14 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 1.2190 0.0000 0.0000 3 7 2.0193 1.0791 0.0000 4 6 3.2509 0.6125 -0.0028 5 6 4.5137 1.4349 -0.0070 6 6 4.1538 2.9220 -0.0148 7 7 5.3815 3.7214 -0.0196 8 16 5.3193 5.3321 -0.3994 9 8 4.5552 5.4336 -1.5932 10 8 6.6474 5.8235 -0.2825 11 6 4.3811 6.1293 0.8611 12 6 3.0842 5.8819 1.0562 13 17 2.1277 4.7675 0.1304 14 16 2.4928 6.8553 2.3964 15 6 4.0836 7.5721 2.6176 16 35 4.5245 8.8637 3.9264 17 6 4.9320 7.0648 1.7213 18 7 3.1785 -0.7222 0.0047 19 8 2.0182 -1.0773 0.0064 20 1 5.0986 1.1979 -0.8957 21 1 5.0985 1.2073 0.8842 22 1 3.5690 3.1590 0.8739 23 1 3.5691 3.1496 -0.9061 24 1 6.2308 3.3073 0.1997 25 1 5.9692 7.3614 1.6701 RHF calculation, no. of doubly occupied orbitals= 52 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Br: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300025567955.mol2 25 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:27:37 Heat of formation + Delta-G solvation = -66.809699 kcal Electronic energy + Delta-G solvation = -22645.513913 eV Core-core repulsion = 18522.068828 eV Total energy + Delta-G solvation = -4123.445086 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 385.886 amu Computer time = 0.39 seconds Orbital eigenvalues (eV) -42.62753 -38.59182 -37.47974 -36.92989 -36.16550 -35.93659 -35.62502 -33.51209 -32.38426 -29.79158 -28.93943 -27.92009 -24.98943 -23.56081 -21.17240 -20.98982 -20.08885 -19.25137 -18.64284 -17.83977 -17.03500 -16.24476 -16.04621 -15.42878 -14.98241 -14.71931 -14.64907 -14.41747 -14.28072 -13.84206 -13.49601 -13.12732 -12.57421 -12.36309 -12.22115 -12.11956 -11.95449 -11.86233 -11.82588 -11.34602 -11.24210 -11.10813 -11.05384 -10.81111 -10.51866 -9.55082 -9.38698 -9.31386 -9.03272 -8.73906 -8.40711 -6.35839 -0.12514 0.13447 0.33779 1.07845 1.09949 1.50628 1.73350 2.92668 3.50720 3.51938 4.17973 4.65453 4.79505 4.99153 5.04166 5.10236 5.19609 5.43710 5.48976 5.50530 5.65053 5.87866 6.27599 6.36639 6.86490 6.91335 7.68760 8.26618 9.72271 10.48389 Molecular weight = 385.89amu Principal moments of inertia in cm(-1) A = 0.015048 B = 0.003299 C = 0.002974 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1860.251072 B = 8484.546196 C = 9413.870278 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.596 6.596 2 C 0.474 3.526 3 N -0.635 5.635 4 C 0.176 3.824 5 C -0.018 4.018 6 C 0.119 3.881 7 N -1.111 6.111 8 S 2.710 3.290 9 O -0.935 6.935 10 O -0.955 6.955 11 C -0.685 4.685 12 C -0.039 4.039 13 Cl 0.071 6.929 14 S 0.260 5.740 15 C -0.223 4.223 16 Br 0.024 6.976 17 C -0.015 4.015 18 N -0.481 5.481 19 O -0.067 6.067 20 H 0.084 0.916 21 H 0.082 0.918 22 H 0.077 0.923 23 H 0.092 0.908 24 H 0.420 0.580 25 H 0.172 0.828 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.762 20.148 7.850 23.724 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 -0.489 6.489 2 C 0.221 3.779 3 N -0.412 5.412 4 C -0.100 4.100 5 C -0.058 4.058 6 C -0.006 4.006 7 N -0.873 5.873 8 S 2.793 3.207 9 O -0.925 6.925 10 O -0.945 6.945 11 C -0.784 4.784 12 C -0.188 4.188 13 Cl 0.100 6.900 14 S 0.522 5.478 15 C -0.421 4.421 16 Br 0.108 6.892 17 C -0.046 4.046 18 N -0.234 5.234 19 O -0.114 6.114 20 H 0.102 0.898 21 H 0.100 0.900 22 H 0.095 0.905 23 H 0.110 0.890 24 H 0.255 0.745 25 H 0.189 0.811 Dipole moment (debyes) X Y Z Total from point charges 8.314 20.981 8.267 24.035 hybrid contribution 0.820 -0.770 -0.173 1.138 sum 9.134 20.211 8.095 23.610 Atomic orbital electron populations 1.90820 1.08882 1.85287 1.63888 1.23208 0.89963 0.80673 0.84081 1.72490 1.00344 1.26902 1.41508 1.24623 0.94361 0.90650 1.00402 1.19641 0.92225 0.90819 1.03117 1.21772 0.83740 0.91180 1.03921 1.55473 1.16805 1.26841 1.88222 1.01689 0.73193 0.72315 0.73506 1.93653 1.72483 1.85549 1.40794 1.93579 1.34906 1.79255 1.86759 1.30149 1.06061 1.17237 1.24960 1.25812 0.95607 0.98246 0.99174 1.98616 1.69387 1.53468 1.68491 1.84596 1.06761 1.32047 1.24416 1.26262 1.00950 1.08737 1.06127 1.96762 1.92949 1.50233 1.49268 1.19609 1.01433 0.92735 0.90833 1.75696 0.98664 1.12588 1.36410 1.85278 1.12947 1.38374 1.74777 0.89780 0.89983 0.90471 0.88996 0.74499 0.81094 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.60 -19.70 18.07 -19.16 -0.35 -20.04 15 2 C 0.47 14.52 9.62 53.45 0.51 15.04 15 3 N -0.64 -17.35 10.87 -14.52 -0.16 -17.51 15 4 C 0.18 4.29 7.90 -155.64 -1.23 3.06 15 5 C -0.02 -0.31 5.98 -27.89 -0.17 -0.47 15 6 C 0.12 1.92 3.77 -4.04 -0.02 1.91 15 7 N -1.11 -13.89 6.00 -10.61 -0.06 -13.96 15 8 S 2.71 36.53 5.47 -107.50 -0.59 35.94 15 9 O -0.93 -15.25 16.57 -57.17 -0.95 -16.19 15 10 O -0.95 -13.54 17.35 -57.17 -0.99 -14.54 15 11 C -0.69 -8.67 5.81 -41.15 -0.24 -8.90 15 12 C -0.04 -0.52 6.83 29.06 0.20 -0.32 15 13 Cl 0.07 1.12 22.78 -51.86 -1.18 -0.06 15 14 S 0.26 2.81 23.34 -107.50 -2.51 0.30 15 15 C -0.22 -2.35 6.96 29.05 0.20 -2.15 15 16 Br 0.02 0.21 34.07 -68.01 -2.32 -2.10 15 17 C -0.01 -0.16 9.62 -41.16 -0.40 -0.56 15 18 N -0.48 -12.92 12.33 32.13 0.40 -12.53 15 19 O -0.07 -1.97 11.35 -7.38 -0.08 -2.06 15 20 H 0.08 1.32 8.14 -51.93 -0.42 0.90 15 21 H 0.08 1.23 8.14 -51.93 -0.42 0.81 15 22 H 0.08 1.26 6.21 -51.93 -0.32 0.94 15 23 H 0.09 1.64 6.48 -51.93 -0.34 1.30 15 24 H 0.42 4.01 8.65 -34.47 -0.30 3.71 15 25 H 0.17 1.62 7.74 -52.49 -0.41 1.22 15 LS Contribution 280.07 15.07 4.22 4.22 Total: -1.00 -34.14 280.07 -7.91 -42.05 By element: Atomic # 1 Polarization: 11.09 SS G_CDS: -2.21 Total: 8.88 kcal Atomic # 6 Polarization: 8.73 SS G_CDS: -1.13 Total: 7.60 kcal Atomic # 7 Polarization: -44.17 SS G_CDS: 0.17 Total: -43.99 kcal Atomic # 8 Polarization: -50.46 SS G_CDS: -2.37 Total: -52.83 kcal Atomic # 16 Polarization: 39.34 SS G_CDS: -3.10 Total: 36.24 kcal Atomic # 17 Polarization: 1.12 SS G_CDS: -1.18 Total: -0.06 kcal Atomic # 35 Polarization: 0.21 SS G_CDS: -2.32 Total: -2.10 kcal Total LS contribution 4.22 Total: 4.22 kcal Total: -34.14 -7.91 -42.05 kcal The number of atoms in the molecule is 25 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300025567955.mol2 25 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 -24.756 kcal (2) G-P(sol) polarization free energy of solvation -34.142 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -58.898 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.911 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.053 kcal (6) G-S(sol) free energy of system = (1) + (5) -66.810 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.39 seconds