Wall clock time and date at job start Thu Jan 16 2020 21:19:10 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 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 O 1.42898 * 109.47424 * 180.02562 * 5 4 2 7 7 C 1.42896 * 113.99708 * 180.02562 * 6 5 4 8 8 C 1.53007 * 109.47063 * 179.97438 * 7 6 5 9 9 N 1.46505 * 109.46760 * 64.99702 * 8 7 6 10 10 S 1.65597 * 119.99787 * 165.00209 * 9 8 7 11 11 O 1.42102 * 106.40429 * 178.54375 * 10 9 8 12 12 O 1.42112 * 106.40185 * 311.45924 * 10 9 8 13 13 C 1.76193 * 107.22096 * 65.00118 * 10 9 8 14 14 C 1.38209 * 120.00127 * 270.27417 * 13 10 9 15 15 C 1.38250 * 120.00422 * 179.97438 * 14 13 10 16 16 C 1.38220 * 119.99801 * 359.97438 * 15 14 13 17 17 C 1.38257 * 119.99863 * 359.97223 * 16 15 14 18 Xx 1.80995 * 119.99839 * 179.97438 * 17 16 15 19 18 F 9.51566 * 153.50855 * 183.12488 * 4 2 1 20 19 F 1.60997 * 90.00352 * 315.00642 * 18 17 16 21 20 F 1.61003 * 90.00098 * 135.00524 * 18 17 16 22 21 F 1.60999 * 90.00246 * 45.00564 * 18 17 16 23 22 F 1.60996 * 90.00204 * 225.00372 * 18 17 16 24 23 C 1.38213 * 119.99860 * 359.82191 * 17 16 15 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 1.09004 * 109.46841 * 300.00796 * 5 4 2 28 27 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 29 28 H 1.09001 * 109.47433 * 299.99262 * 7 6 5 30 29 H 1.09002 * 109.47392 * 60.00292 * 7 6 5 31 30 H 1.08993 * 109.47364 * 184.99578 * 8 7 6 32 31 H 1.08999 * 109.47166 * 305.00288 * 8 7 6 33 32 H 0.96999 * 120.00040 * 345.00559 * 9 8 7 34 33 H 1.08004 * 120.00243 * 359.97438 * 14 13 10 35 34 H 1.08002 * 120.00372 * 179.97438 * 15 14 13 36 35 H 1.07996 * 120.00175 * 179.97438 * 16 15 14 37 36 H 1.08002 * 119.99897 * 179.97438 * 24 17 16 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 6 0.9787 -2.4680 0.0123 6 8 1.6932 -3.7055 0.0187 7 6 0.8533 -4.8615 0.0242 8 6 1.7206 -6.1220 0.0301 9 7 2.4784 -6.1874 1.2823 10 16 3.2091 -7.6029 1.7348 11 8 3.8816 -7.3343 2.9575 12 8 2.2295 -8.6229 1.5945 13 6 4.4608 -7.9478 0.5438 14 6 4.1593 -8.6954 -0.5789 15 6 5.1413 -8.9656 -1.5137 16 6 6.4245 -8.4877 -1.3259 17 6 6.7259 -7.7389 -0.2034 18 9 9.9020 -6.5595 0.2622 19 9 9.0021 -8.5504 -0.3730 20 9 7.8109 -5.6768 0.4589 21 9 8.4584 -6.6464 -1.4969 22 9 8.3546 -7.5808 1.5828 23 6 5.7431 -7.4652 0.7290 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.3523 -2.4058 0.9022 27 1 0.3517 -2.4146 -0.8779 28 1 0.2238 -4.8491 0.9139 29 1 0.2244 -4.8580 -0.8661 30 1 1.0832 -7.0020 -0.0552 31 1 2.4122 -6.0912 -0.8118 32 1 2.5520 -5.4017 1.8462 33 1 3.1565 -9.0685 -0.7260 34 1 4.9058 -9.5501 -2.3908 35 1 7.1918 -8.6991 -2.0559 36 1 5.9786 -6.8806 1.6061 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. 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 REAL300017617056.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:19:10 Heat of formation + Delta-G solvation = 157.275111 kcal Electronic energy + Delta-G solvation = -33449.530782 eV Core-core repulsion = 27457.459749 eV Total energy + Delta-G solvation = -5992.071033 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 13.05 seconds Orbital eigenvalues (eV) -43.66715 -43.57271 -43.08365 -42.75430 -42.65299 -40.67126 -38.22490 -37.88794 -36.99181 -36.52508 -35.36948 -32.86175 -32.29505 -32.17886 -30.57832 -28.45307 -24.69034 -23.76384 -22.94664 -22.58257 -20.21712 -18.87132 -18.16791 -17.68143 -17.24640 -17.17148 -16.53556 -16.36707 -15.63475 -15.47513 -15.07376 -14.82608 -14.51645 -14.42126 -14.39928 -14.07775 -13.91621 -13.66767 -13.58842 -13.53289 -13.51667 -13.31796 -13.17394 -13.11222 -13.03546 -12.76790 -12.72987 -12.63220 -12.60222 -12.59173 -12.48313 -12.32515 -12.01465 -11.90043 -11.53006 -11.39618 -11.22418 -10.92158 -10.50657 -10.46670 -10.42920 -10.16314 -10.04138 -9.22807 -7.69594 -7.57574 -7.14507 -4.27733 -3.94750 -2.68666 -0.78291 -0.36531 -0.31958 1.84849 2.32912 2.99465 3.07079 3.17275 3.60512 3.63530 3.70276 3.81582 4.06645 4.37141 4.48152 4.52729 4.72589 4.76459 4.86395 5.06647 5.09284 5.20933 5.42986 5.46462 5.63241 6.00182 6.06029 6.36230 6.50334 6.66918 6.93876 7.00574 7.57486 10.49984 10.87187 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.009066 B = 0.003070 C = 0.002559 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3087.887901 B = 9118.804291 C =10940.166253 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.495 3.505 3 O -0.698 6.698 4 C -0.182 4.182 5 C 0.087 3.913 6 O -0.398 6.398 7 C 0.052 3.948 8 C 0.115 3.885 9 N -1.101 6.101 10 S 2.698 3.302 11 O -0.936 6.936 12 O -0.935 6.935 13 C -0.638 4.638 14 C -0.008 4.008 15 C -0.086 4.086 16 C -0.056 4.056 17 C 0.333 3.667 18 F 0.003 6.997 19 F -0.129 7.129 20 F -0.154 7.154 21 F -0.236 7.236 22 F -0.218 7.218 23 C -0.009 4.009 24 H 0.065 0.935 25 H 0.066 0.934 26 H 0.051 0.949 27 H 0.051 0.949 28 H 0.059 0.941 29 H 0.065 0.935 30 H 0.096 0.904 31 H 0.075 0.925 32 H 0.433 0.567 33 H 0.180 0.820 34 H 0.184 0.816 35 H 0.184 0.816 36 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.554 -31.412 -3.778 32.311 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 -0.616 6.616 2 C 0.331 3.669 3 O -0.614 6.614 4 C -0.222 4.222 5 C 0.011 3.989 6 O -0.319 6.319 7 C -0.027 4.027 8 C -0.010 4.010 9 N -0.866 5.866 10 S 2.780 3.220 11 O -0.926 6.926 12 O -0.925 6.925 13 C -0.718 4.718 14 C -0.026 4.026 15 C -0.104 4.104 16 C -0.074 4.074 17 C 0.324 3.676 18 F 0.003 6.997 19 F -0.128 7.128 20 F -0.152 7.152 21 F -0.232 7.232 22 F -0.214 7.214 23 C -0.028 4.028 24 H 0.084 0.916 25 H 0.084 0.916 26 H 0.069 0.931 27 H 0.069 0.931 28 H 0.077 0.923 29 H 0.084 0.916 30 H 0.114 0.886 31 H 0.093 0.907 32 H 0.270 0.730 33 H 0.197 0.803 34 H 0.201 0.799 35 H 0.201 0.799 36 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges 6.367 -31.721 -3.213 32.513 hybrid contribution 1.815 0.651 -0.339 1.958 sum 8.182 -31.070 -3.553 32.325 Atomic orbital electron populations 1.90615 1.17937 1.90641 1.62451 1.18108 0.86306 0.86086 0.76422 1.90646 1.74135 1.34117 1.62489 1.22668 0.99825 0.97743 1.01917 1.22347 0.94704 0.81098 1.00736 1.87843 1.34343 1.14104 1.95571 1.22544 0.92916 0.85503 1.01705 1.21541 0.95367 0.99129 0.85008 1.55386 1.66037 1.31088 1.34091 1.02337 0.73279 0.73431 0.72951 1.93679 1.74984 1.84413 1.39527 1.93652 1.56604 1.56308 1.85919 1.32010 1.09408 1.11589 1.18831 1.21617 1.02182 0.89623 0.89220 1.21648 0.87233 1.00136 1.01390 1.22167 0.98207 0.92055 0.94949 1.26700 0.47333 0.96504 0.97077 1.99968 1.05654 1.94467 1.99602 1.99958 1.98200 1.93202 1.21478 1.99918 1.22403 1.93279 1.99602 1.99926 1.95125 1.58344 1.69804 1.99928 1.95567 1.88481 1.37436 1.21361 0.86243 0.95356 0.99838 0.91648 0.91581 0.93073 0.93094 0.92277 0.91648 0.88598 0.90669 0.72958 0.80301 0.79884 0.79903 0.79098 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 186. 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 -0.70 -24.41 16.88 -20.23 -0.34 -24.76 16 2 C 0.50 16.30 8.05 36.00 0.29 16.59 16 3 O -0.70 -25.52 18.00 -20.23 -0.36 -25.89 16 4 C -0.18 -4.57 6.15 -27.88 -0.17 -4.75 16 5 C 0.09 1.79 5.23 37.16 0.19 1.98 16 6 O -0.40 -6.33 10.14 -35.23 -0.36 -6.69 16 7 C 0.05 0.55 6.13 37.16 0.23 0.78 16 8 C 0.12 0.78 6.61 -4.04 -0.03 0.75 16 9 N -1.10 -8.18 5.96 -10.61 -0.06 -8.24 16 10 S 2.70 19.32 5.74 -107.50 -0.62 18.71 16 11 O -0.94 -9.93 17.28 -57.17 -0.99 -10.91 16 12 O -0.94 -7.66 16.76 -57.17 -0.96 -8.62 16 13 C -0.64 -3.44 5.95 -39.59 -0.24 -3.67 16 14 C -0.01 -0.02 9.52 -39.59 -0.38 -0.39 16 15 C -0.09 -0.09 10.05 -39.58 -0.40 -0.48 16 16 C -0.06 -0.24 8.62 -39.58 -0.34 -0.58 16 17 C 0.33 2.82 4.82 -39.58 -0.19 2.63 16 18 F 0.00 0.05 16.66 2.25 0.04 0.08 16 19 F -0.13 -1.64 15.31 2.25 0.03 -1.60 16 20 F -0.15 -2.39 15.31 2.25 0.03 -2.35 16 21 F -0.24 -3.37 15.31 2.25 0.03 -3.34 16 22 F -0.22 -3.23 15.31 2.25 0.03 -3.19 16 23 C -0.01 -0.07 8.10 -39.58 -0.32 -0.39 16 24 H 0.06 1.57 8.14 -51.93 -0.42 1.14 16 25 H 0.07 1.58 8.14 -51.93 -0.42 1.16 16 26 H 0.05 1.07 8.10 -51.93 -0.42 0.65 16 27 H 0.05 1.06 8.10 -51.92 -0.42 0.64 16 28 H 0.06 0.60 8.14 -51.93 -0.42 0.17 16 29 H 0.07 0.61 8.14 -51.93 -0.42 0.19 16 30 H 0.10 0.38 7.75 -51.93 -0.40 -0.03 16 31 H 0.08 0.39 8.14 -51.93 -0.42 -0.03 16 32 H 0.43 3.53 8.51 -34.47 -0.29 3.24 16 33 H 0.18 -0.11 7.62 -52.48 -0.40 -0.51 16 34 H 0.18 -0.55 8.06 -52.49 -0.42 -0.98 16 35 H 0.18 0.54 7.40 -52.49 -0.39 0.15 16 36 H 0.19 1.60 6.96 -52.49 -0.37 1.24 16 LS Contribution 351.10 15.07 5.29 5.29 Total: -1.00 -47.21 351.10 -4.80 -52.01 By element: Atomic # 1 Polarization: 12.27 SS G_CDS: -5.23 Total: 7.04 kcal Atomic # 6 Polarization: 13.81 SS G_CDS: -1.35 Total: 12.46 kcal Atomic # 7 Polarization: -8.18 SS G_CDS: -0.06 Total: -8.24 kcal Atomic # 8 Polarization: -73.86 SS G_CDS: -3.01 Total: -76.87 kcal Atomic # 9 Polarization: -10.58 SS G_CDS: 0.18 Total: -10.40 kcal Atomic # 16 Polarization: 19.32 SS G_CDS: -0.62 Total: 18.71 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -47.21 -4.80 -52.01 kcal The number of atoms in the molecule is 36 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. REAL300017617056.mol2 37 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 209.282 kcal (2) G-P(sol) polarization free energy of solvation -47.208 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 162.074 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.799 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.007 kcal (6) G-S(sol) free energy of system = (1) + (5) 157.275 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.05 seconds