Wall clock time and date at job start Thu Jan 16 2020 19:20:21 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 1.21281 * 1 3 3 C 1.50698 * 119.99889 * 2 1 4 Xx 1.80993 * 109.47301 * 359.97438 * 3 2 1 5 4 F 4.17171 * 69.38396 * 0.02562 * 2 1 3 6 5 F 1.61001 * 90.00293 * 135.00030 * 4 3 2 7 6 F 1.60996 * 90.00217 * 315.00311 * 4 3 2 8 7 F 1.60998 * 90.00045 * 225.00079 * 4 3 2 9 8 F 1.60998 * 89.99955 * 45.00079 * 4 3 2 10 9 N 1.34777 * 119.99778 * 179.72660 * 2 1 3 11 10 C 1.42111 * 121.47302 * 0.27869 * 10 2 1 12 11 C 1.56364 * 114.62479 * 276.09771 * 11 10 2 13 12 C 1.56365 * 107.27226 * 322.05658 * 12 11 10 14 13 N 1.42108 * 114.63118 * 322.05882 * 13 12 11 15 14 C 1.34782 * 121.47516 * 276.14376 * 14 13 12 16 15 O 1.21588 * 119.99679 * 175.81572 * 15 14 13 17 16 C 1.47512 * 119.99996 * 355.82011 * 15 14 13 18 17 N 1.31174 * 122.58035 * 6.02800 * 17 15 14 19 18 S 1.56191 * 108.93302 * 179.97438 * 18 17 15 20 19 N 1.69341 * 97.40238 * 0.02562 * 19 18 17 21 20 C 1.30923 * 106.29858 * 359.74578 * 20 19 18 22 21 O 1.35780 * 123.74117 * 179.97438 * 21 20 19 23 22 C 1.48548 * 117.04669 * 96.12070 * 14 13 12 24 23 C 1.46409 * 109.65928 * 279.49323 * 23 14 13 25 24 H 1.08992 * 109.46964 * 120.00370 * 3 2 1 26 25 H 1.08999 * 109.46893 * 239.99916 * 3 2 1 27 26 H 1.09004 * 108.45143 * 37.43366 * 11 10 2 28 27 H 1.09004 * 108.45104 * 154.76388 * 11 10 2 29 28 H 1.08995 * 109.89744 * 81.49987 * 12 11 10 30 29 H 1.08998 * 109.89562 * 202.61652 * 12 11 10 31 30 H 1.08996 * 108.45175 * 83.39374 * 13 12 11 32 31 H 1.09006 * 108.45155 * 200.72063 * 13 12 11 33 32 H 1.09000 * 109.44114 * 39.62862 * 23 14 13 34 33 H 1.08990 * 109.44153 * 159.52086 * 23 14 13 35 34 H 1.08997 * 109.43826 * 293.87503 * 24 23 14 36 35 H 1.09003 * 109.44240 * 173.98376 * 24 23 14 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2561 3.9046 0.0017 5 9 1.6550 3.4209 1.1379 6 9 -0.0748 1.9408 -1.1393 7 9 1.6559 3.4203 -1.1390 8 9 -0.0756 1.9413 1.1375 9 7 1.8867 -1.1672 0.0056 10 6 1.2079 -2.4158 0.0056 11 6 0.7582 -2.9128 1.4183 12 6 1.8896 -2.5296 2.4272 13 7 3.2090 -2.6659 1.9172 14 6 3.8496 -3.8517 1.9304 15 8 4.9477 -3.9552 1.4187 16 6 3.2184 -5.0240 2.5656 17 7 1.9917 -5.0009 3.0295 18 16 1.6502 -6.4021 3.6292 19 7 3.1372 -7.1456 3.3069 20 6 3.8783 -6.2434 2.7144 21 8 5.1514 -6.4676 2.2991 22 6 3.8507 -1.4437 1.3685 23 6 3.3717 -1.2054 0.0057 24 1 2.5929 1.3628 0.8899 25 1 2.5929 1.3628 -0.8900 26 1 0.3245 -2.3282 -0.6268 27 1 1.8668 -3.1666 -0.4307 28 1 -0.1740 -2.4252 1.7037 29 1 0.6233 -3.9943 1.4054 30 1 1.7432 -1.4937 2.7327 31 1 1.7937 -3.1623 3.3097 32 1 3.6002 -0.5891 1.9970 33 1 4.9323 -1.5775 1.3533 34 1 3.7179 -2.0076 -0.6460 35 1 3.7606 -0.2529 -0.3542 RHF calculation, no. of doubly occupied orbitals= 66 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 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 REAL300033193320.mol2 36 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 19:20:21 Heat of formation + Delta-G solvation = 308.201894 kcal Electronic energy + Delta-G solvation = -34749.235527 eV Core-core repulsion = 28921.032062 eV Total energy + Delta-G solvation = -5828.203465 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 34.95 seconds Orbital eigenvalues (eV) -43.24049 -43.06656 -42.75670 -42.66198 -42.42179 -41.45239 -39.90787 -38.15377 -37.06623 -35.13406 -33.46357 -32.57333 -30.99210 -30.00323 -29.01337 -26.22609 -25.68261 -23.68028 -22.65410 -20.05089 -19.83102 -18.59914 -18.33071 -17.84721 -17.12975 -17.08637 -16.23361 -15.75550 -15.44001 -15.09143 -14.83406 -14.48631 -14.05338 -13.94031 -13.89313 -13.58728 -13.44091 -13.31078 -13.16195 -13.08466 -13.01962 -13.00096 -12.82829 -12.62122 -12.57198 -12.47051 -12.26505 -12.20464 -12.15302 -11.90673 -11.64135 -11.39603 -11.33403 -11.03183 -10.70896 -10.60802 -10.43610 -10.33786 -9.99965 -9.50660 -9.37395 -9.11764 -8.59169 -8.57775 -7.57620 -6.50486 -4.00700 -3.47358 -2.56628 1.30360 1.36235 1.61317 2.49404 2.75062 3.02016 3.09498 3.20906 3.26724 3.33834 4.04529 4.43142 4.48260 4.50882 4.71264 4.85768 4.98509 5.05862 5.13316 5.29087 5.40556 5.56248 5.64793 5.86689 5.90677 6.11058 6.23227 6.31127 6.52319 6.70647 6.94062 7.57430 8.34955 8.60910 9.30485 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.021723 B = 0.002993 C = 0.002821 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1288.674845 B = 9354.439004 C = 9924.452584 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.449 6.449 2 C 0.465 3.535 3 C 0.386 3.614 4 F -0.146 7.146 5 F -0.212 7.212 6 F -0.124 7.124 7 F -0.214 7.214 8 F -0.120 7.120 9 N -0.575 5.575 10 C 0.110 3.890 11 C -0.141 4.141 12 C 0.105 3.895 13 N -0.603 5.603 14 C 0.611 3.389 15 O -0.498 6.498 16 C -0.056 4.056 17 N -0.487 5.487 18 S 0.390 5.610 19 N -0.595 5.595 20 C 0.385 3.615 21 O -0.659 6.659 22 C 0.085 3.915 23 C 0.073 3.927 24 H 0.187 0.813 25 H 0.188 0.812 26 H 0.079 0.921 27 H 0.088 0.912 28 H 0.077 0.923 29 H 0.091 0.909 30 H 0.056 0.944 31 H 0.109 0.891 32 H 0.078 0.922 33 H 0.114 0.886 34 H 0.113 0.887 35 H 0.090 0.910 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.811 13.281 -4.890 14.657 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 -0.321 6.321 2 C 0.248 3.752 3 C 0.339 3.661 4 F -0.146 7.146 5 F -0.211 7.211 6 F -0.122 7.122 7 F -0.212 7.212 8 F -0.118 7.118 9 N -0.309 5.309 10 C -0.013 4.013 11 C -0.181 4.181 12 C -0.021 4.021 13 N -0.338 5.338 14 C 0.396 3.604 15 O -0.370 6.370 16 C -0.247 4.247 17 N -0.334 5.334 18 S 0.430 5.570 19 N -0.471 5.471 20 C 0.167 3.833 21 O -0.567 6.567 22 C -0.038 4.038 23 C -0.049 4.049 24 H 0.204 0.796 25 H 0.205 0.795 26 H 0.098 0.902 27 H 0.106 0.894 28 H 0.095 0.905 29 H 0.109 0.891 30 H 0.074 0.926 31 H 0.127 0.873 32 H 0.097 0.903 33 H 0.132 0.868 34 H 0.132 0.868 35 H 0.108 0.892 Dipole moment (debyes) X Y Z Total from point charges -4.873 12.271 -4.479 13.943 hybrid contribution 0.648 1.429 -0.661 1.703 sum -4.225 13.700 -5.141 15.231 Atomic orbital electron populations 1.91030 1.11841 1.84472 1.44723 1.20137 0.89715 0.84244 0.81065 1.31498 0.65443 0.58064 1.11065 1.99999 1.68572 1.46016 1.99972 1.99923 1.47868 1.78881 1.94380 1.99920 1.75470 1.40884 1.95969 1.99923 1.47728 1.79119 1.94456 1.99920 1.75550 1.40470 1.95893 1.47329 1.07606 1.04107 1.71885 1.21377 0.98330 0.82301 0.99246 1.23556 0.98438 1.02843 0.93283 1.21406 0.81172 1.01153 0.98377 1.47064 1.15616 1.07738 1.63417 1.17142 0.84141 0.80479 0.78628 1.90814 1.19302 1.82894 1.43940 1.22747 0.91459 0.99315 1.11181 1.72520 1.18762 1.26775 1.15358 1.81686 1.25165 0.96519 1.53580 1.77576 1.03527 1.27656 1.38331 1.20839 0.92627 0.84620 0.85188 1.93950 1.09746 1.87706 1.65255 1.21073 1.01309 0.88432 0.93014 1.21851 0.77653 1.04646 1.00754 0.79619 0.79512 0.90234 0.89366 0.90461 0.89095 0.92570 0.87309 0.90348 0.86810 0.86839 0.89228 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 715. 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 -0.45 -5.50 12.22 5.56 0.07 -5.43 16 2 C 0.47 3.39 7.02 -10.99 -0.08 3.31 16 3 C 0.39 1.60 3.97 36.00 0.14 1.75 16 4 F -0.15 -2.66 16.66 2.25 0.04 -2.63 16 5 F -0.21 -2.80 15.87 2.25 0.04 -2.77 16 6 F -0.12 -1.83 13.72 2.25 0.03 -1.80 16 7 F -0.21 -2.78 15.88 2.25 0.04 -2.75 16 8 F -0.12 -1.79 13.70 2.25 0.03 -1.76 16 9 N -0.58 -3.76 2.23 -176.86 -0.39 -4.16 16 10 C 0.11 1.03 5.13 -4.53 -0.02 1.00 16 11 C -0.14 -1.59 6.74 -23.11 -0.16 -1.75 16 12 C 0.11 1.27 4.68 -4.53 -0.02 1.25 16 13 N -0.60 -7.93 2.24 -178.11 -0.40 -8.33 16 14 C 0.61 12.12 7.69 -12.48 -0.10 12.02 16 15 O -0.50 -11.58 15.39 -12.84 -0.20 -11.77 16 16 C -0.06 -1.28 6.52 -83.92 -0.55 -1.83 16 17 N -0.49 -9.38 6.22 24.02 0.15 -9.23 16 18 S 0.39 7.71 24.20 -107.50 -2.60 5.11 16 19 N -0.60 -15.83 12.18 28.49 0.35 -15.48 16 20 C 0.38 10.98 8.18 -17.49 -0.14 10.84 16 21 O -0.66 -22.34 17.65 -37.18 -0.66 -23.00 16 22 C 0.09 0.63 5.76 -6.05 -0.03 0.59 16 23 C 0.07 0.31 5.68 -6.05 -0.03 0.28 16 24 H 0.19 -0.11 7.64 -51.93 -0.40 -0.51 16 25 H 0.19 -0.22 7.06 -51.93 -0.37 -0.59 16 26 H 0.08 0.76 7.62 -51.93 -0.40 0.36 16 27 H 0.09 0.89 7.62 -51.93 -0.40 0.49 16 28 H 0.08 0.85 8.14 -51.93 -0.42 0.43 16 29 H 0.09 1.21 6.87 -51.93 -0.36 0.86 16 30 H 0.06 0.55 7.62 -51.93 -0.40 0.16 16 31 H 0.11 1.61 5.31 -51.93 -0.28 1.34 16 32 H 0.08 0.32 7.80 -51.93 -0.40 -0.08 16 33 H 0.11 0.93 7.37 -51.93 -0.38 0.55 16 34 H 0.11 0.65 7.80 -51.93 -0.41 0.25 16 35 H 0.09 -0.11 6.39 -51.93 -0.33 -0.45 16 LS Contribution 316.81 15.07 4.77 4.77 Total: -1.00 -44.68 316.81 -4.26 -48.94 By element: Atomic # 1 Polarization: 7.34 SS G_CDS: -4.53 Total: 2.81 kcal Atomic # 6 Polarization: 28.46 SS G_CDS: -0.99 Total: 27.47 kcal Atomic # 7 Polarization: -36.90 SS G_CDS: -0.30 Total: -37.20 kcal Atomic # 8 Polarization: -39.42 SS G_CDS: -0.79 Total: -40.20 kcal Atomic # 9 Polarization: -11.87 SS G_CDS: 0.17 Total: -11.70 kcal Atomic # 16 Polarization: 7.71 SS G_CDS: -2.60 Total: 5.11 kcal Total LS contribution 4.77 Total: 4.77 kcal Total: -44.68 -4.26 -48.94 kcal The number of atoms in the molecule is 35 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. REAL300033193320.mol2 36 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 357.146 kcal (2) G-P(sol) polarization free energy of solvation -44.682 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 312.464 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.262 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.944 kcal (6) G-S(sol) free energy of system = (1) + (5) 308.202 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.95 seconds