Wall clock time and date at job start Wed Jan 15 2020 11:36:14 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.53002 * 109.47623 * 84.99672 * 3 2 1 5 5 C 1.50692 * 109.47348 * 179.97438 * 4 3 2 6 6 O 1.21918 * 120.00038 * 0.02562 * 5 4 3 7 7 O 1.21927 * 120.00088 * 180.02562 * 5 4 3 8 8 S 1.65599 * 120.00145 * 179.97438 * 2 1 3 9 9 O 1.42101 * 106.40069 * 203.54073 * 8 2 1 10 10 O 1.42101 * 106.40241 * 336.46277 * 8 2 1 11 11 C 1.76196 * 107.21563 * 90.00239 * 8 2 1 12 12 C 1.38236 * 120.00306 * 270.27260 * 11 8 2 13 13 C 1.38235 * 120.00340 * 180.02562 * 12 11 8 14 14 C 1.38233 * 119.99928 * 359.97438 * 13 12 11 15 Xx 1.81002 * 119.99933 * 179.97438 * 14 13 12 16 15 F 8.58396 * 103.50529 * 245.41763 * 2 1 3 17 16 F 1.60992 * 89.99793 * 134.99829 * 15 14 13 18 17 F 1.61007 * 89.99914 * 315.00012 * 15 14 13 19 18 F 1.61000 * 90.00024 * 225.00209 * 15 14 13 20 19 F 1.61007 * 90.00023 * 44.99777 * 15 14 13 21 20 C 1.38226 * 119.99931 * 359.95662 * 14 13 12 22 21 C 1.38234 * 120.00193 * 90.00169 * 11 8 2 23 22 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 24 23 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 25 24 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 26 25 H 1.08995 * 109.47319 * 204.99907 * 3 2 1 27 26 H 1.09007 * 109.47165 * 324.99657 * 3 2 1 28 27 H 1.09004 * 109.46736 * 300.00451 * 4 3 2 29 28 H 1.09007 * 109.46862 * 59.99799 * 4 3 2 30 29 H 1.08012 * 119.99652 * 359.97438 * 12 11 8 31 30 H 1.07999 * 119.99649 * 179.97438 * 13 12 11 32 31 H 1.08005 * 120.00272 * 180.02562 * 21 14 13 33 32 H 1.07998 * 120.00042 * 0.20509 * 22 11 8 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.3436 1.7734 1.4370 5 6 3.0975 3.0782 1.4370 6 8 3.4820 3.5600 0.3851 7 8 3.3231 3.6519 2.4889 8 16 2.2931 -1.4341 0.0006 9 8 3.5760 -1.1564 0.5450 10 8 1.4114 -2.4063 0.5455 11 6 2.5539 -1.8864 -1.6822 12 6 1.6168 -2.6578 -2.3438 13 6 1.8217 -3.0131 -3.6639 14 6 2.9634 -2.5966 -4.3226 15 9 3.4697 -3.4722 -7.5901 16 9 3.6808 -1.5535 -6.3878 17 9 2.7831 -4.5715 -5.7139 18 9 4.7596 -3.4412 -5.7114 19 9 1.7043 -2.6839 -6.3903 20 6 3.8998 -1.8242 -3.6614 21 6 3.6930 -1.4653 -2.3425 22 1 -0.3633 -0.0001 -1.0277 23 1 -0.3633 -0.8900 0.5139 24 1 -0.3634 0.8900 0.5138 25 1 3.1857 1.1178 -0.4343 26 1 1.6501 2.0043 -0.5895 27 1 1.3552 1.9244 1.8712 28 1 2.8910 1.0378 2.0265 29 1 0.7249 -2.9835 -1.8291 30 1 1.0897 -3.6161 -4.1806 31 1 4.7917 -1.4984 -4.1761 32 1 4.4246 -0.8618 -1.8260 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300010784499.mol2 33 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 11:36:14 Heat of formation + Delta-G solvation = 207.232977 kcal Electronic energy + Delta-G solvation = -29644.105117 eV Core-core repulsion = 24128.420230 eV Total energy + Delta-G solvation = -5515.684887 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 16.64 seconds Orbital eigenvalues (eV) -43.26405 -43.14212 -43.01781 -42.94865 -42.72425 -40.60737 -37.73276 -37.48708 -36.21979 -36.07565 -32.61123 -32.32474 -32.28759 -30.19518 -26.35067 -24.22031 -23.89645 -22.85560 -19.83653 -18.46200 -17.82787 -17.58383 -16.99332 -16.08640 -15.98221 -15.72767 -14.98597 -14.82269 -14.71595 -14.30843 -14.14605 -14.04028 -13.66571 -13.48269 -13.40684 -13.35413 -13.24664 -13.10796 -13.03501 -12.96927 -12.94280 -12.90271 -12.70003 -12.55601 -12.48063 -12.45980 -12.34797 -11.83143 -11.76497 -11.63432 -11.42052 -11.29301 -10.85035 -10.78769 -10.50865 -10.26733 -10.22102 -9.19887 -7.73615 -7.61263 -7.15682 -4.19939 -3.69938 -2.81039 -0.78160 -0.18638 -0.06985 1.91666 2.63131 3.04565 3.26456 3.31407 3.42477 3.84797 4.21580 4.32220 4.34546 4.61777 4.67358 4.68823 4.92377 5.19078 5.27812 5.31410 5.48053 5.69278 5.85690 5.98856 6.19427 6.23679 6.82721 6.84346 6.92434 10.47122 10.82939 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.017991 B = 0.003548 C = 0.003274 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1555.920855 B = 7890.221478 C = 8549.148421 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.079 3.921 2 N -0.990 5.990 3 C 0.141 3.859 4 C -0.203 4.203 5 C 0.496 3.504 6 O -0.699 6.699 7 O -0.698 6.698 8 S 2.685 3.315 9 O -0.925 6.925 10 O -0.944 6.944 11 C -0.673 4.673 12 C 0.034 3.966 13 C -0.132 4.132 14 C 0.418 3.582 15 F -0.128 7.128 16 F -0.161 7.161 17 F -0.175 7.175 18 F -0.170 7.170 19 F -0.170 7.170 20 C -0.129 4.129 21 C 0.040 3.960 22 H 0.055 0.945 23 H 0.082 0.918 24 H 0.086 0.914 25 H 0.085 0.915 26 H 0.086 0.914 27 H 0.064 0.936 28 H 0.067 0.933 29 H 0.193 0.807 30 H 0.193 0.807 31 H 0.195 0.805 32 H 0.198 0.802 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.196 -16.301 -8.443 19.718 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 -0.067 4.067 2 N -0.831 5.831 3 C 0.018 3.982 4 C -0.245 4.245 5 C 0.331 3.669 6 O -0.616 6.616 7 O -0.614 6.614 8 S 2.768 3.232 9 O -0.915 6.915 10 O -0.934 6.934 11 C -0.753 4.753 12 C 0.016 3.984 13 C -0.150 4.150 14 C 0.412 3.588 15 F -0.128 7.128 16 F -0.160 7.160 17 F -0.173 7.173 18 F -0.168 7.168 19 F -0.168 7.168 20 C -0.146 4.146 21 C 0.022 3.978 22 H 0.074 0.926 23 H 0.100 0.900 24 H 0.104 0.896 25 H 0.103 0.897 26 H 0.105 0.895 27 H 0.083 0.917 28 H 0.086 0.914 29 H 0.210 0.790 30 H 0.210 0.790 31 H 0.212 0.788 32 H 0.214 0.786 Dipole moment (debyes) X Y Z Total from point charges -6.728 -16.405 -7.760 19.355 hybrid contribution -0.050 -0.667 -2.283 2.379 sum -6.778 -17.072 -10.043 20.935 Atomic orbital electron populations 1.21690 0.78048 1.04885 1.02036 1.57563 1.15575 1.21828 1.88169 1.21350 0.95648 0.81744 0.99468 1.23056 1.02471 1.03838 0.95087 1.18100 0.78917 0.83581 0.86297 1.90617 1.62058 1.71246 1.37670 1.90649 1.66680 1.65914 1.38180 1.02818 0.74192 0.73109 0.73089 1.93685 1.39838 1.84073 1.73916 1.93595 1.65877 1.59319 1.74623 1.32359 1.02485 1.09995 1.30424 1.21275 0.98603 0.90979 0.87569 1.22054 0.97051 1.03381 0.92500 1.27201 0.95678 0.96733 0.39196 1.99999 1.78941 1.35125 1.98706 1.99921 1.95314 1.22980 1.97740 1.99922 1.97389 1.36622 1.83410 1.99923 1.62330 1.70967 1.83571 1.99920 1.56919 1.62246 1.97729 1.22136 1.02318 0.97753 0.92439 1.21428 0.95563 0.93228 0.87572 0.92602 0.89951 0.89551 0.89715 0.89530 0.91744 0.91409 0.79017 0.79017 0.78806 0.78564 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 469. 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 0.08 0.69 10.68 59.85 0.64 1.32 16 2 N -0.99 -11.81 3.18 -121.75 -0.39 -12.19 16 3 C 0.14 2.38 4.61 -4.04 -0.02 2.36 16 4 C -0.20 -4.54 6.10 -27.89 -0.17 -4.71 16 5 C 0.50 15.26 8.05 36.00 0.29 15.55 16 6 O -0.70 -22.76 16.88 -20.22 -0.34 -23.10 16 7 O -0.70 -24.38 18.00 -20.23 -0.36 -24.74 16 8 S 2.68 29.31 5.65 -107.50 -0.61 28.70 16 9 O -0.93 -13.50 16.25 -57.17 -0.93 -14.43 16 10 O -0.94 -10.88 15.89 -57.17 -0.91 -11.79 16 11 C -0.67 -4.92 5.97 -39.58 -0.24 -5.16 16 12 C 0.03 0.17 9.52 -39.58 -0.38 -0.20 16 13 C -0.13 -0.81 8.62 -39.58 -0.34 -1.15 16 14 C 0.42 3.77 4.82 -39.59 -0.19 3.58 16 15 F -0.13 -2.32 16.67 2.25 0.04 -2.28 16 16 F -0.16 -2.43 15.30 2.25 0.03 -2.40 16 17 F -0.18 -2.54 15.32 2.25 0.03 -2.51 16 18 F -0.17 -2.53 15.32 2.25 0.03 -2.49 16 19 F -0.17 -2.47 15.31 2.25 0.03 -2.43 16 20 C -0.13 -0.93 8.62 -39.58 -0.34 -1.27 16 21 C 0.04 0.28 9.52 -39.58 -0.38 -0.10 16 22 H 0.06 0.33 8.14 -51.93 -0.42 -0.09 16 23 H 0.08 0.61 7.02 -51.93 -0.36 0.25 16 24 H 0.09 0.80 8.07 -51.93 -0.42 0.38 16 25 H 0.08 1.41 7.57 -51.93 -0.39 1.02 16 26 H 0.09 1.44 8.07 -51.93 -0.42 1.02 16 27 H 0.06 1.32 8.14 -51.93 -0.42 0.90 16 28 H 0.07 1.50 8.14 -51.93 -0.42 1.07 16 29 H 0.19 0.41 7.62 -52.48 -0.40 0.01 16 30 H 0.19 0.86 7.40 -52.49 -0.39 0.47 16 31 H 0.19 1.18 7.40 -52.48 -0.39 0.79 16 32 H 0.20 1.11 7.62 -52.49 -0.40 0.71 16 LS Contribution 315.48 15.07 4.75 4.75 Total: -1.00 -43.99 315.48 -4.17 -48.16 By element: Atomic # 1 Polarization: 10.98 SS G_CDS: -4.44 Total: 6.54 kcal Atomic # 6 Polarization: 11.34 SS G_CDS: -1.12 Total: 10.22 kcal Atomic # 7 Polarization: -11.81 SS G_CDS: -0.39 Total: -12.19 kcal Atomic # 8 Polarization: -71.52 SS G_CDS: -2.54 Total: -74.07 kcal Atomic # 9 Polarization: -12.29 SS G_CDS: 0.18 Total: -12.11 kcal Atomic # 16 Polarization: 29.31 SS G_CDS: -0.61 Total: 28.70 kcal Total LS contribution 4.75 Total: 4.75 kcal Total: -43.99 -4.17 -48.16 kcal The number of atoms in the molecule is 32 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. REAL300010784499.mol2 33 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 255.393 kcal (2) G-P(sol) polarization free energy of solvation -43.989 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 211.405 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.172 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.160 kcal (6) G-S(sol) free energy of system = (1) + (5) 207.233 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.64 seconds