Wall clock time and date at job start Mon Jan 13 2020 22:51:30 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 O 1.42906 * 109.46951 * 359.97438 * 4 2 1 6 6 C 1.42901 * 113.99869 * 180.02562 * 5 4 2 7 7 C 1.52999 * 109.47068 * 180.02562 * 6 5 4 8 8 N 1.46502 * 109.47191 * 64.99996 * 7 6 5 9 9 S 1.65595 * 120.00282 * 165.00184 * 8 7 6 10 10 O 1.42107 * 106.40502 * 178.53685 * 9 8 7 11 11 O 1.42093 * 106.40281 * 311.46179 * 9 8 7 12 12 C 1.76199 * 107.21976 * 64.99796 * 9 8 7 13 13 C 1.38238 * 120.00202 * 270.27760 * 12 9 8 14 14 C 1.38236 * 120.00031 * 179.97438 * 13 12 9 15 15 C 1.38236 * 120.00060 * 359.97431 * 14 13 12 16 Xx 1.81000 * 119.99817 * 179.97438 * 15 14 13 17 16 F 9.71536 * 92.85670 * 157.70436 * 5 1 2 18 17 F 1.61003 * 89.99593 * 135.00341 * 16 15 14 19 18 F 1.60993 * 90.00146 * 315.00116 * 16 15 14 20 19 F 1.61001 * 90.00048 * 225.00345 * 16 15 14 21 20 F 1.61001 * 89.99952 * 45.00345 * 16 15 14 22 21 C 1.38233 * 120.00066 * 359.96263 * 15 14 13 23 22 C 1.38235 * 120.00048 * 90.00021 * 12 9 8 24 23 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 25 24 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 26 25 H 1.09003 * 109.47075 * 300.00248 * 6 5 4 27 26 H 1.08993 * 109.47403 * 60.00523 * 6 5 4 28 27 H 1.08997 * 109.47187 * 184.99889 * 7 6 5 29 28 H 1.09001 * 109.47250 * 305.00426 * 7 6 5 30 29 H 0.97007 * 120.00021 * 344.99597 * 8 7 6 31 30 H 1.07997 * 119.99984 * 359.97410 * 13 12 9 32 31 H 1.07995 * 120.00105 * 179.97438 * 14 13 12 33 32 H 1.08001 * 119.99992 * 180.02562 * 22 15 14 34 33 H 1.08001 * 120.00072 * 0.20535 * 23 12 9 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 8 1.0442 -2.3912 0.0118 6 6 1.6589 -3.6813 0.0186 7 6 0.5760 -4.7621 0.0236 8 7 -0.1815 -4.7002 -1.2288 9 16 -1.1587 -5.9627 -1.6687 10 8 -1.7716 -5.5876 -2.8947 11 8 -0.3820 -7.1429 -1.5172 12 6 -2.4518 -6.0617 -0.4759 13 6 -2.2913 -6.8410 0.6545 14 6 -3.3056 -6.9181 1.5905 15 6 -4.4802 -6.2157 1.3964 16 9 -6.9896 -6.4096 3.7131 17 9 -6.0013 -4.7207 2.5450 18 9 -5.6157 -7.9138 2.6983 19 9 -6.8851 -6.5041 1.4391 20 9 -4.7320 -6.1305 3.8042 21 6 -4.6402 -5.4354 0.2666 22 6 -3.6246 -5.3555 -0.6678 23 1 2.5995 -1.3670 -0.8835 24 1 2.5994 -1.3585 0.8964 25 1 2.2791 -3.7929 -0.8709 26 1 2.2790 -3.7837 0.9090 27 1 1.0420 -5.7429 0.1182 28 1 -0.0979 -4.5973 0.8643 29 1 -0.1108 -3.9197 -1.8004 30 1 -1.3735 -7.3895 0.8064 31 1 -3.1804 -7.5273 2.4735 32 1 -5.5578 -4.8862 0.1151 33 1 -3.7496 -4.7458 -1.5504 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 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 REAL300007953040.mol2 34 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 22:51:30 Heat of formation + Delta-G solvation = 161.377039 kcal Electronic energy + Delta-G solvation = -31389.390125 eV Core-core repulsion = 25553.034583 eV Total energy + Delta-G solvation = -5836.355541 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 20.47 seconds Orbital eigenvalues (eV) -43.25602 -43.12593 -43.01721 -42.94311 -42.70506 -40.66152 -38.06317 -37.79063 -36.68692 -36.43207 -34.96370 -32.66141 -32.35921 -32.28447 -29.17894 -26.14683 -24.29522 -23.99227 -22.60071 -20.30618 -19.00732 -18.25460 -17.82986 -17.13712 -16.45727 -16.28431 -16.12797 -15.73502 -15.42247 -15.04355 -14.92385 -14.79517 -14.36378 -14.03927 -13.83928 -13.64744 -13.50629 -13.39486 -13.32639 -13.17412 -13.01843 -13.00291 -12.93510 -12.74766 -12.73044 -12.69641 -12.64804 -12.57915 -12.47534 -12.45431 -12.13707 -11.92642 -11.27770 -11.24943 -10.95808 -10.90142 -10.77818 -10.54729 -10.27093 -9.90586 -9.07222 -7.76762 -7.63435 -7.20966 -4.18814 -3.68651 -2.83206 -0.84250 -0.22575 -0.22165 1.86165 2.44660 3.00697 3.12461 3.21192 3.34716 3.77329 4.04480 4.15108 4.27243 4.30469 4.55869 4.62047 4.64625 4.86531 5.02752 5.13811 5.26174 5.30799 5.40798 5.59397 5.78646 6.08377 6.56284 6.58582 6.66735 7.74988 10.39545 10.81585 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.010777 B = 0.003338 C = 0.002840 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2597.407192 B = 8387.096974 C = 9855.351035 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.497 3.503 3 O -0.695 6.695 4 C -0.002 4.002 5 O -0.359 6.359 6 C 0.043 3.957 7 C 0.117 3.883 8 N -1.099 6.099 9 S 2.701 3.299 10 O -0.940 6.940 11 O -0.941 6.941 12 C -0.675 4.675 13 C 0.034 3.966 14 C -0.131 4.131 15 C 0.423 3.577 16 F -0.128 7.128 17 F -0.156 7.156 18 F -0.178 7.178 19 F -0.173 7.173 20 F -0.167 7.167 21 C -0.129 4.129 22 C 0.045 3.955 23 H 0.046 0.954 24 H 0.046 0.954 25 H 0.053 0.947 26 H 0.060 0.940 27 H 0.093 0.907 28 H 0.076 0.924 29 H 0.434 0.566 30 H 0.194 0.806 31 H 0.194 0.806 32 H 0.195 0.805 33 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.166 -21.962 -2.211 22.463 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 -0.590 6.590 2 C 0.331 3.669 3 O -0.612 6.612 4 C -0.081 4.081 5 O -0.277 6.277 6 C -0.037 4.037 7 C -0.009 4.009 8 N -0.863 5.863 9 S 2.784 3.216 10 O -0.930 6.930 11 O -0.931 6.931 12 C -0.756 4.756 13 C 0.015 3.985 14 C -0.149 4.149 15 C 0.417 3.583 16 F -0.128 7.128 17 F -0.154 7.154 18 F -0.176 7.176 19 F -0.171 7.171 20 F -0.165 7.165 21 C -0.147 4.147 22 C 0.026 3.974 23 H 0.064 0.936 24 H 0.064 0.936 25 H 0.071 0.929 26 H 0.078 0.922 27 H 0.112 0.888 28 H 0.094 0.906 29 H 0.272 0.728 30 H 0.211 0.789 31 H 0.211 0.789 32 H 0.212 0.788 33 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges -4.509 -22.274 -2.782 22.896 hybrid contribution -0.934 0.108 1.584 1.842 sum -5.443 -22.166 -1.198 22.856 Atomic orbital electron populations 1.90636 1.17592 1.90115 1.60634 1.18013 0.86678 0.85226 0.76955 1.90697 1.74251 1.32680 1.63596 1.24040 0.94102 0.91039 0.98902 1.88098 1.32671 1.11814 1.95160 1.22626 0.94373 0.85734 1.00922 1.21496 0.94718 0.99541 0.85139 1.55336 1.58962 1.38268 1.33775 1.02168 0.72987 0.73610 0.72884 1.93659 1.76901 1.83026 1.39377 1.93636 1.67518 1.45896 1.86013 1.32100 1.18312 1.07761 1.17400 1.21283 0.96593 0.93276 0.87330 1.22045 0.87115 1.01643 1.04061 1.27140 0.62924 0.99887 0.68341 2.00000 1.85890 1.46113 1.80784 1.99924 1.87663 1.30130 1.97669 1.99920 1.99256 1.34949 1.83516 1.99921 1.85683 1.76104 1.55385 1.99922 1.62261 1.74491 1.79843 1.22115 1.04138 0.99811 0.88601 1.21323 0.86724 0.93302 0.96024 0.93596 0.93608 0.92890 0.92238 0.88845 0.90589 0.72796 0.78936 0.78912 0.78788 0.78666 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 497. 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 -0.68 -23.51 17.40 -26.63 -0.46 -23.97 16 2 C 0.50 15.89 8.13 36.00 0.29 16.19 16 3 O -0.69 -24.38 18.00 -20.23 -0.36 -24.74 16 4 C 0.00 -0.05 6.50 36.00 0.23 0.19 16 5 O -0.36 -7.22 9.68 -55.08 -0.53 -7.75 16 6 C 0.04 0.54 6.13 37.16 0.23 0.77 16 7 C 0.12 1.02 6.61 -4.04 -0.03 0.99 16 8 N -1.10 -9.65 5.96 -10.61 -0.06 -9.72 16 9 S 2.70 20.00 5.74 -107.50 -0.62 19.39 16 10 O -0.94 -9.42 17.28 -57.17 -0.99 -10.41 16 11 O -0.94 -8.24 16.76 -57.17 -0.96 -9.20 16 12 C -0.68 -3.75 5.95 -39.58 -0.24 -3.98 16 13 C 0.03 0.14 9.52 -39.58 -0.38 -0.24 16 14 C -0.13 -0.74 8.62 -39.58 -0.34 -1.08 16 15 C 0.42 3.70 4.82 -39.58 -0.19 3.50 16 16 F -0.13 -2.35 16.67 2.25 0.04 -2.31 16 17 F -0.16 -2.41 15.32 2.25 0.03 -2.38 16 18 F -0.18 -2.56 15.31 2.25 0.03 -2.52 16 19 F -0.17 -2.53 15.32 2.25 0.03 -2.49 16 20 F -0.17 -2.51 15.31 2.25 0.03 -2.47 16 21 C -0.13 -0.85 8.62 -39.58 -0.34 -1.19 16 22 C 0.04 0.24 9.52 -39.58 -0.38 -0.14 16 23 H 0.05 0.98 8.14 -51.93 -0.42 0.56 16 24 H 0.05 0.98 8.14 -51.93 -0.42 0.56 16 25 H 0.05 0.61 8.14 -51.93 -0.42 0.18 16 26 H 0.06 0.66 8.14 -51.93 -0.42 0.23 16 27 H 0.09 0.50 7.75 -51.93 -0.40 0.10 16 28 H 0.08 0.59 8.14 -51.93 -0.42 0.17 16 29 H 0.43 4.33 8.51 -34.46 -0.29 4.04 16 30 H 0.19 0.18 7.62 -52.49 -0.40 -0.22 16 31 H 0.19 0.82 7.40 -52.49 -0.39 0.43 16 32 H 0.20 1.07 7.40 -52.49 -0.39 0.68 16 33 H 0.20 0.64 7.62 -52.49 -0.40 0.24 16 LS Contribution 330.16 15.07 4.98 4.98 Total: -1.00 -47.27 330.16 -4.36 -51.63 By element: Atomic # 1 Polarization: 11.36 SS G_CDS: -4.39 Total: 6.97 kcal Atomic # 6 Polarization: 16.13 SS G_CDS: -1.13 Total: 15.00 kcal Atomic # 7 Polarization: -9.65 SS G_CDS: -0.06 Total: -9.72 kcal Atomic # 8 Polarization: -72.76 SS G_CDS: -3.31 Total: -76.07 kcal Atomic # 9 Polarization: -12.35 SS G_CDS: 0.18 Total: -12.18 kcal Atomic # 16 Polarization: 20.00 SS G_CDS: -0.62 Total: 19.39 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -47.27 -4.36 -51.63 kcal The number of atoms in the molecule is 33 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. REAL300007953040.mol2 34 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 213.005 kcal (2) G-P(sol) polarization free energy of solvation -47.271 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 165.734 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.357 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.628 kcal (6) G-S(sol) free energy of system = (1) + (5) 161.377 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.47 seconds