Wall clock time and date at job start Thu Jan 16 2020 22:02:32 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 C 1.50698 * 112.73559 * 2 1 4 4 O 1.21933 * 120.00032 * 50.33660 * 3 2 1 5 5 O 1.21917 * 120.00376 * 230.33207 * 3 2 1 6 6 C 1.53497 * 113.46901 * 130.82297 * 2 1 3 7 7 C 1.53491 * 83.34344 * 88.71257 * 6 2 1 8 8 N 1.47065 * 87.98705 * 26.06951 * 7 6 2 9 9 S 1.65605 * 136.06049 * 152.92466 * 8 7 6 10 10 O 1.42097 * 106.39983 * 203.53589 * 9 8 7 11 11 O 1.42103 * 106.39976 * 336.45827 * 9 8 7 12 12 C 1.76198 * 107.21745 * 89.99658 * 9 8 7 13 13 C 1.38241 * 119.99908 * 270.27448 * 12 9 8 14 14 C 1.38235 * 119.99948 * 180.02562 * 13 12 9 15 15 C 1.38235 * 119.99910 * 359.97432 * 14 13 12 16 Xx 1.80997 * 120.00079 * 179.97438 * 15 14 13 17 16 F 9.18265 * 56.10019 * 253.17351 * 2 1 3 18 17 F 1.60997 * 90.00000 * 135.00160 * 16 15 14 19 18 F 1.61002 * 90.00025 * 315.00474 * 16 15 14 20 19 F 1.60995 * 90.00377 * 225.00357 * 16 15 14 21 20 F 1.61002 * 90.00147 * 45.00156 * 16 15 14 22 21 C 1.38239 * 120.00244 * 359.96149 * 15 14 13 23 22 C 1.38230 * 120.00229 * 90.00380 * 12 9 8 24 23 H 1.09001 * 109.47002 * 190.73960 * 1 2 3 25 24 H 1.08993 * 109.46955 * 310.74398 * 1 2 3 26 25 H 1.09000 * 109.47050 * 70.74227 * 1 2 3 27 26 H 1.09000 * 114.20520 * 202.29969 * 6 2 1 28 27 H 1.08999 * 114.20200 * 335.12443 * 6 2 1 29 28 H 1.09006 * 113.46673 * 140.84908 * 7 6 2 30 29 H 1.08998 * 113.47048 * 271.28351 * 7 6 2 31 30 H 1.08000 * 120.00123 * 359.97438 * 13 12 9 32 31 H 1.07995 * 120.00315 * 179.97438 * 14 13 12 33 32 H 1.07991 * 120.00068 * 180.02562 * 22 15 14 34 33 H 1.08004 * 120.00023 * 0.20127 * 23 12 9 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 6 2.1125 1.3899 0.0000 4 8 1.7265 2.2127 0.8129 5 8 2.9697 1.6917 -0.8127 6 6 2.1414 -0.9204 1.0655 7 6 2.0391 -1.9761 -0.0441 8 7 2.1158 -0.8804 -1.0221 9 16 2.6328 -0.7122 -2.5863 10 8 2.9461 0.6629 -2.7597 11 8 3.5683 -1.7574 -2.8142 12 6 1.2526 -1.0435 -3.6303 13 6 1.0059 -2.3337 -4.0613 14 6 -0.0766 -2.5935 -4.8808 15 6 -0.9127 -1.5633 -5.2688 16 9 -3.5915 -2.2063 -7.2954 17 9 -3.2606 -0.9829 -5.4052 18 9 -1.3988 -2.8239 -7.2795 19 9 -1.9599 -0.6176 -7.2379 20 9 -2.6996 -3.1892 -5.4469 21 6 -0.6668 -0.2734 -4.8368 22 6 0.4133 -0.0144 -4.0138 23 1 -0.3633 -1.0097 0.1915 24 1 -0.3633 0.6707 0.7785 25 1 -0.3633 0.3389 -0.9702 26 1 3.1631 -0.6635 1.3451 27 1 1.4920 -1.1067 1.9209 28 1 2.8940 -2.6514 -0.0809 29 1 1.0847 -2.5025 -0.0558 30 1 1.6594 -3.1384 -3.7585 31 1 -0.2691 -3.6013 -5.2179 32 1 -1.3202 0.5313 -5.1396 33 1 0.6053 0.9934 -3.6762 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300017819045.mol2 34 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 22:02:32 Heat of formation + Delta-G solvation = 256.394563 kcal Electronic energy + Delta-G solvation = -32142.946459 eV Core-core repulsion = 26501.167238 eV Total energy + Delta-G solvation = -5641.779221 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 20.22 seconds Orbital eigenvalues (eV) -43.15482 -43.00341 -42.94946 -42.85116 -42.53667 -40.35230 -39.68773 -36.93398 -36.20683 -35.39602 -32.37961 -32.33517 -31.97769 -29.48136 -28.03049 -24.31241 -23.95826 -23.58002 -20.82359 -19.53946 -19.01236 -17.38851 -16.67655 -16.15383 -15.82910 -15.58157 -15.26762 -14.96534 -14.72066 -14.58464 -14.02671 -13.91015 -13.52798 -13.51938 -13.29933 -13.24845 -13.12734 -13.00403 -12.92563 -12.85438 -12.69821 -12.60302 -12.56493 -12.46226 -12.37182 -12.25320 -12.17694 -11.78563 -11.70476 -11.49211 -11.30849 -11.20669 -11.10966 -10.81009 -10.55493 -10.51509 -10.39700 -10.28697 -10.14564 -8.89130 -7.62545 -7.50670 -7.03120 -4.07568 -3.57063 -2.60468 -0.51033 0.03657 0.49014 2.18163 3.12184 3.27151 3.50283 3.72101 4.01306 4.12303 4.50624 4.55951 4.60064 4.81463 4.87355 4.89145 4.96974 5.16401 5.29519 5.43115 5.48663 5.60974 5.78585 5.90447 6.08111 6.19057 6.30573 6.36070 6.56202 6.74285 7.04972 10.45340 10.82289 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.017927 B = 0.003843 C = 0.003711 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1561.489129 B = 7284.463363 C = 7542.865213 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.134 4.134 2 C 0.103 3.897 3 C 0.484 3.516 4 O -0.690 6.690 5 O -0.642 6.642 6 C -0.123 4.123 7 C 0.120 3.880 8 N -1.001 6.001 9 S 2.691 3.309 10 O -0.862 6.862 11 O -0.957 6.957 12 C -0.673 4.673 13 C 0.032 3.968 14 C -0.132 4.132 15 C 0.405 3.595 16 F -0.140 7.140 17 F -0.161 7.161 18 F -0.169 7.169 19 F -0.162 7.162 20 F -0.171 7.171 21 C -0.129 4.129 22 C 0.042 3.958 23 H 0.049 0.951 24 H 0.081 0.919 25 H 0.049 0.951 26 H 0.092 0.908 27 H 0.083 0.917 28 H 0.078 0.922 29 H 0.078 0.922 30 H 0.190 0.810 31 H 0.187 0.813 32 H 0.188 0.812 33 H 0.197 0.803 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.288 -11.511 -4.077 12.647 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 -0.193 4.193 2 C 0.014 3.986 3 C 0.316 3.684 4 O -0.606 6.606 5 O -0.555 6.555 6 C -0.163 4.163 7 C -0.006 4.006 8 N -0.842 5.842 9 S 2.772 3.228 10 O -0.852 6.852 11 O -0.947 6.947 12 C -0.749 4.749 13 C 0.013 3.987 14 C -0.150 4.150 15 C 0.399 3.601 16 F -0.140 7.140 17 F -0.160 7.160 18 F -0.167 7.167 19 F -0.161 7.161 20 F -0.169 7.169 21 C -0.147 4.147 22 C 0.024 3.976 23 H 0.068 0.932 24 H 0.100 0.900 25 H 0.068 0.932 26 H 0.111 0.889 27 H 0.101 0.899 28 H 0.096 0.904 29 H 0.096 0.904 30 H 0.207 0.793 31 H 0.204 0.796 32 H 0.205 0.795 33 H 0.214 0.786 Dipole moment (debyes) X Y Z Total from point charges -2.247 -10.874 -4.681 12.050 hybrid contribution -2.296 -0.971 -1.272 2.799 sum -4.542 -11.845 -5.953 14.013 Atomic orbital electron populations 1.21763 0.93805 1.01234 1.02527 1.23351 0.93808 0.98817 0.82597 1.18173 0.82628 0.84116 0.83473 1.90683 1.70506 1.51290 1.48150 1.90881 1.38379 1.80844 1.45355 1.23177 1.02534 0.95141 0.95428 1.22564 1.01221 0.90674 0.86154 1.60140 1.78122 1.21389 1.24596 1.02960 0.73229 0.74977 0.71597 1.93866 1.79077 1.28920 1.83315 1.93557 1.56367 1.59699 1.85107 1.32951 1.24346 0.99644 1.18008 1.21297 0.90961 0.96717 0.89691 1.21952 0.91774 1.02239 0.99063 1.27292 0.60288 0.93061 0.79452 2.00000 1.97587 1.16982 1.99448 1.99921 1.93806 1.33725 1.88527 1.99921 1.78046 1.42299 1.96471 1.99921 1.98496 1.19983 1.97671 1.99920 1.94652 1.29651 1.92658 1.22033 0.99405 0.94970 0.98286 1.21453 0.86147 1.01395 0.88637 0.93163 0.89966 0.93232 0.88938 0.89881 0.90356 0.90402 0.79324 0.79631 0.79528 0.78642 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 502. 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 -0.13 -2.18 9.20 37.16 0.34 -1.84 16 2 C 0.10 2.04 1.56 -137.44 -0.21 1.83 16 3 C 0.48 13.64 7.18 36.00 0.26 13.90 16 4 O -0.69 -21.91 17.62 -20.24 -0.36 -22.26 16 5 O -0.64 -20.06 13.79 -28.06 -0.39 -20.45 16 6 C -0.12 -1.95 7.58 -26.22 -0.20 -2.15 16 7 C 0.12 1.52 8.35 -8.52 -0.07 1.45 16 8 N -1.00 -16.83 3.76 -112.11 -0.42 -17.26 16 9 S 2.69 44.17 6.20 -107.50 -0.67 43.50 16 10 O -0.86 -18.68 13.50 -67.24 -0.91 -19.58 16 11 O -0.96 -15.97 17.29 -57.17 -0.99 -16.96 16 12 C -0.67 -7.65 5.97 -39.58 -0.24 -7.88 16 13 C 0.03 0.27 9.52 -39.58 -0.38 -0.11 16 14 C -0.13 -1.15 8.62 -39.58 -0.34 -1.50 16 15 C 0.41 4.60 4.82 -39.58 -0.19 4.41 16 16 F -0.14 -2.74 16.66 2.25 0.04 -2.70 16 17 F -0.16 -2.68 15.31 2.25 0.03 -2.64 16 18 F -0.17 -2.73 15.32 2.25 0.03 -2.70 16 19 F -0.16 -2.68 15.32 2.25 0.03 -2.65 16 20 F -0.17 -2.75 15.31 2.25 0.03 -2.72 16 21 C -0.13 -1.28 8.62 -39.58 -0.34 -1.62 16 22 C 0.04 0.44 9.52 -39.59 -0.38 0.07 16 23 H 0.05 0.62 7.07 -51.93 -0.37 0.25 16 24 H 0.08 1.44 7.88 -51.93 -0.41 1.03 16 25 H 0.05 0.75 8.14 -51.93 -0.42 0.32 16 26 H 0.09 1.60 8.12 -51.93 -0.42 1.18 16 27 H 0.08 1.10 8.11 -51.93 -0.42 0.68 16 28 H 0.08 0.86 8.14 -51.93 -0.42 0.44 16 29 H 0.08 0.73 7.35 -51.93 -0.38 0.35 16 30 H 0.19 1.09 7.62 -52.49 -0.40 0.69 16 31 H 0.19 1.28 7.40 -52.49 -0.39 0.89 16 32 H 0.19 1.60 7.40 -52.49 -0.39 1.21 16 33 H 0.20 2.04 7.62 -52.48 -0.40 1.64 16 LS Contribution 315.86 15.07 4.76 4.76 Total: -1.00 -41.48 315.86 -4.96 -46.44 By element: Atomic # 1 Polarization: 13.10 SS G_CDS: -4.42 Total: 8.68 kcal Atomic # 6 Polarization: 8.29 SS G_CDS: -1.75 Total: 6.55 kcal Atomic # 7 Polarization: -16.83 SS G_CDS: -0.42 Total: -17.26 kcal Atomic # 8 Polarization: -76.62 SS G_CDS: -2.64 Total: -79.26 kcal Atomic # 9 Polarization: -13.59 SS G_CDS: 0.18 Total: -13.41 kcal Atomic # 16 Polarization: 44.17 SS G_CDS: -0.67 Total: 43.50 kcal Total LS contribution 4.76 Total: 4.76 kcal Total: -41.48 -4.96 -46.44 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. REAL300017819045.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 302.839 kcal (2) G-P(sol) polarization free energy of solvation -41.481 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 261.358 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.963 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.444 kcal (6) G-S(sol) free energy of system = (1) + (5) 256.395 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.22 seconds