Wall clock time and date at job start Mon Jan 13 2020 21:22:20 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 H 1.09001 * 109.46998 * 2 1 4 4 N 1.46496 * 109.46995 * 120.00259 * 2 1 3 5 5 S 1.65605 * 119.99928 * 264.99900 * 4 2 1 6 6 O 1.42100 * 106.39989 * 178.54255 * 5 4 2 7 7 O 1.42093 * 106.40417 * 311.46301 * 5 4 2 8 8 C 1.76199 * 107.21621 * 65.00239 * 5 4 2 9 9 C 1.38229 * 120.00244 * 270.27313 * 8 5 4 10 10 C 1.38233 * 120.00047 * 180.02562 * 9 8 5 11 11 C 1.38237 * 120.00268 * 359.97438 * 10 9 8 12 Xx 1.80997 * 119.99919 * 179.97438 * 11 10 9 13 12 F 8.57698 * 47.32574 * 56.25013 * 2 1 3 14 13 F 1.61005 * 89.99704 * 134.99963 * 12 11 10 15 14 F 1.60992 * 90.00441 * 314.99951 * 12 11 10 16 15 F 1.60997 * 89.99976 * 224.99671 * 12 11 10 17 16 F 1.61006 * 90.00050 * 45.00197 * 12 11 10 18 17 C 1.38229 * 119.99498 * 359.95348 * 11 10 9 19 18 C 1.38232 * 120.00680 * 359.86290 * 18 11 10 20 19 C 1.50697 * 109.47239 * 240.00627 * 2 1 3 21 20 O 1.21926 * 120.00352 * 89.99561 * 20 2 1 22 21 O 1.21922 * 119.99654 * 270.00063 * 20 2 1 23 22 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 24 23 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 25 24 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 26 25 H 0.97000 * 120.00201 * 85.00286 * 4 2 1 27 26 H 1.07998 * 120.00107 * 359.97438 * 9 8 5 28 27 H 1.08003 * 119.99749 * 179.97438 * 10 9 8 29 28 H 1.08011 * 119.99731 * 180.02562 * 18 11 10 30 29 H 1.07996 * 120.00229 * 180.02562 * 19 18 11 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 1 1.8934 1.0277 0.0000 4 7 2.0184 -0.6906 1.1961 5 16 2.4122 0.1771 2.5505 6 8 2.8124 -0.7699 3.5314 7 8 3.2436 1.2442 2.1157 8 6 0.9275 0.9146 3.1474 9 6 0.5487 2.1661 2.6992 10 6 -0.6159 2.7449 3.1679 11 6 -1.4019 2.0719 4.0845 12 9 -4.2837 3.5034 5.2432 13 9 -3.7025 1.4343 4.4951 14 9 -2.1503 4.2258 4.9023 15 9 -2.5380 2.3952 6.1994 16 9 -3.3148 3.2649 3.1979 17 6 -1.0239 0.8197 4.5316 18 6 0.1387 0.2393 4.0600 19 6 2.0324 -0.7103 -1.2305 20 8 2.2356 -0.0832 -2.2562 21 8 2.2356 -1.9120 -1.2004 22 1 -0.3633 -1.0277 -0.0005 23 1 -0.3633 0.5138 0.8899 24 1 -0.3633 0.5139 -0.8900 25 1 2.1110 -1.6562 1.1948 26 1 1.1629 2.6921 1.9834 27 1 -0.9116 3.7229 2.8180 28 1 -1.6382 0.2937 5.2474 29 1 0.4338 -0.7392 4.4091 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300007645229.mol2 30 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 21:22:20 Heat of formation + Delta-G solvation = 202.730321 kcal Electronic energy + Delta-G solvation = -28022.126867 eV Core-core repulsion = 22661.784349 eV Total energy + Delta-G solvation = -5360.342517 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 11.58 seconds Orbital eigenvalues (eV) -43.53207 -43.49121 -42.86504 -42.66299 -42.53289 -40.43196 -37.89593 -37.32383 -35.98420 -34.60917 -32.50279 -32.42878 -32.07657 -29.35037 -24.04183 -23.74765 -23.28509 -19.89481 -18.71905 -18.53608 -17.28028 -16.73205 -15.94047 -15.69812 -15.49722 -14.87554 -14.72060 -14.61069 -14.31366 -14.11645 -13.92502 -13.71372 -13.57969 -13.37359 -13.30784 -13.02130 -12.87050 -12.74988 -12.62531 -12.56430 -12.46747 -12.33384 -12.21117 -12.15522 -12.09999 -11.83139 -11.74752 -11.53515 -11.43152 -11.12148 -11.09647 -10.53003 -10.32206 -10.03536 -9.46300 -7.94143 -7.80190 -7.30972 -4.18056 -3.82951 -2.55823 -0.56621 -0.00980 0.20654 2.11582 2.95935 3.25606 3.45412 3.55974 3.64417 4.02531 4.45755 4.49402 4.52474 4.80690 4.83518 5.03316 5.11475 5.35230 5.41319 5.71469 5.80441 6.07169 6.40844 6.55051 6.58829 7.36635 10.24615 10.60756 Molecular weight = 322.04amu Principal moments of inertia in cm(-1) A = 0.019636 B = 0.004392 C = 0.004028 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1425.584431 B = 6373.530624 C = 6949.458725 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C 0.069 3.931 3 H 0.089 0.911 4 N -1.074 6.074 5 S 2.689 3.311 6 O -0.952 6.952 7 O -0.940 6.940 8 C -0.669 4.669 9 C 0.034 3.966 10 C -0.130 4.130 11 C 0.409 3.591 12 F -0.011 7.011 13 F -0.120 7.120 14 F -0.183 7.183 15 F -0.240 7.240 16 F -0.218 7.218 17 C -0.131 4.131 18 C 0.035 3.965 19 C 0.502 3.498 20 O -0.684 6.684 21 O -0.683 6.683 22 H 0.064 0.936 23 H 0.038 0.962 24 H 0.071 0.929 25 H 0.428 0.572 26 H 0.192 0.808 27 H 0.188 0.812 28 H 0.186 0.814 29 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.986 4.751 14.154 16.085 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 -0.213 4.213 2 C -0.041 4.041 3 H 0.107 0.893 4 N -0.841 5.841 5 S 2.771 3.229 6 O -0.942 6.942 7 O -0.930 6.930 8 C -0.748 4.748 9 C 0.016 3.984 10 C -0.148 4.148 11 C 0.402 3.598 12 F -0.011 7.011 13 F -0.119 7.119 14 F -0.181 7.181 15 F -0.238 7.238 16 F -0.215 7.215 17 C -0.149 4.149 18 C 0.017 3.983 19 C 0.334 3.666 20 O -0.598 6.598 21 O -0.598 6.598 22 H 0.083 0.917 23 H 0.057 0.943 24 H 0.090 0.910 25 H 0.267 0.733 26 H 0.209 0.791 27 H 0.205 0.795 28 H 0.203 0.797 29 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges -5.079 4.855 14.178 15.823 hybrid contribution -2.213 0.624 0.866 2.457 sum -7.292 5.480 15.043 17.593 Atomic orbital electron populations 1.22082 0.95411 1.02706 1.01128 1.22478 0.94540 0.97805 0.89265 0.89307 1.55139 1.82986 1.20863 1.25077 1.02575 0.73321 0.73900 0.73123 1.93601 1.79953 1.60985 1.59673 1.93636 1.61407 1.56693 1.81236 1.32284 1.26215 1.06625 1.09705 1.21352 0.90282 0.91881 0.94884 1.21978 0.91570 1.04861 0.96401 1.27132 0.56182 0.84991 0.91528 1.99967 1.05997 1.98647 1.96448 1.99955 1.93289 1.92403 1.26268 1.99916 1.25676 1.95299 1.97230 1.99926 1.77855 1.93955 1.52018 1.99928 1.96068 1.52555 1.72903 1.21991 0.97491 0.91527 1.03912 1.21259 0.86800 0.99627 0.90629 1.18002 0.77628 0.86196 0.84729 1.90705 1.62655 1.72165 1.34322 1.90642 1.62752 1.18908 1.87475 0.91681 0.94262 0.90979 0.73272 0.79066 0.79467 0.79696 0.79099 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 397. 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 -2.49 9.50 37.16 0.35 -2.13 15 2 C 0.07 1.36 3.37 -69.08 -0.23 1.13 15 3 H 0.09 1.64 7.50 -51.93 -0.39 1.25 15 4 N -1.07 -17.65 5.44 -5.88 -0.03 -17.68 15 5 S 2.69 35.20 5.72 -107.50 -0.61 34.58 15 6 O -0.95 -13.42 17.28 -57.17 -0.99 -14.41 15 7 O -0.94 -14.86 16.63 -57.17 -0.95 -15.81 15 8 C -0.67 -6.21 5.07 -39.58 -0.20 -6.41 15 9 C 0.03 0.28 8.56 -39.59 -0.34 -0.05 15 10 C -0.13 -1.11 8.62 -39.58 -0.34 -1.45 15 11 C 0.41 4.21 4.82 -39.59 -0.19 4.02 15 12 F -0.01 -0.18 16.66 2.25 0.04 -0.14 15 13 F -0.12 -1.73 15.31 2.25 0.03 -1.70 15 14 F -0.18 -2.80 15.32 2.25 0.03 -2.77 15 15 F -0.24 -3.67 15.32 2.25 0.03 -3.63 15 16 F -0.22 -3.38 15.31 2.25 0.03 -3.34 15 17 C -0.13 -1.03 8.62 -39.59 -0.34 -1.37 15 18 C 0.04 0.25 9.52 -39.58 -0.38 -0.12 15 19 C 0.50 14.34 7.23 36.00 0.26 14.60 15 20 O -0.68 -22.20 18.00 -20.23 -0.36 -22.57 15 21 O -0.68 -21.23 17.09 -20.23 -0.35 -21.58 15 22 H 0.06 1.07 8.14 -51.93 -0.42 0.65 15 23 H 0.04 0.46 6.15 -51.93 -0.32 0.14 15 24 H 0.07 1.19 8.14 -51.93 -0.42 0.77 15 25 H 0.43 7.15 8.15 -34.47 -0.28 6.87 15 26 H 0.19 1.27 7.62 -52.49 -0.40 0.87 15 27 H 0.19 1.37 7.40 -52.48 -0.39 0.98 15 28 H 0.19 1.15 7.40 -52.48 -0.39 0.76 15 29 H 0.19 0.89 7.62 -52.49 -0.40 0.49 15 LS Contribution 291.50 15.07 4.39 4.39 Total: -1.00 -40.11 291.50 -3.55 -43.65 By element: Atomic # 1 Polarization: 16.19 SS G_CDS: -3.41 Total: 12.77 kcal Atomic # 6 Polarization: 9.63 SS G_CDS: -1.41 Total: 8.22 kcal Atomic # 7 Polarization: -17.65 SS G_CDS: -0.03 Total: -17.68 kcal Atomic # 8 Polarization: -71.72 SS G_CDS: -2.65 Total: -74.37 kcal Atomic # 9 Polarization: -11.75 SS G_CDS: 0.18 Total: -11.58 kcal Atomic # 16 Polarization: 35.20 SS G_CDS: -0.61 Total: 34.58 kcal Total LS contribution 4.39 Total: 4.39 kcal Total: -40.11 -3.55 -43.65 kcal The number of atoms in the molecule is 29 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. REAL300007645229.mol2 30 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 246.385 kcal (2) G-P(sol) polarization free energy of solvation -40.106 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 206.279 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.548 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.655 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.730 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.58 seconds