Wall clock time and date at job start Mon Jan 13 2020 17:58:12 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 1.21925 * 1 3 3 O 1.21922 * 120.00220 * 2 1 4 4 C 1.50701 * 119.99909 * 179.71483 * 2 1 3 5 5 C 1.54264 * 110.03504 * 318.27018 * 4 2 1 6 6 C 1.54892 * 104.19773 * 142.89287 * 5 4 2 7 7 C 1.54883 * 102.74823 * 322.05870 * 6 5 4 8 8 C 1.53872 * 110.03183 * 75.43768 * 4 2 1 9 9 C 1.50703 * 110.03306 * 359.97438 * 8 4 2 10 10 O 1.21292 * 119.99874 * 277.21306 * 9 8 4 11 11 N 1.34776 * 120.00232 * 97.21202 * 9 8 4 12 12 C 1.39917 * 120.00226 * 184.28040 * 11 9 8 13 13 C 1.38853 * 120.07462 * 145.08718 * 12 11 9 14 14 C 1.38125 * 119.93319 * 180.02562 * 13 12 11 15 15 C 1.38266 * 120.07172 * 0.02562 * 14 13 12 16 16 C 1.38299 * 120.13743 * 0.02562 * 15 14 13 17 Xx 1.81004 * 119.96293 * 179.97438 * 16 15 14 18 17 F 8.36728 * 52.36764 * 271.00413 * 2 1 3 19 18 F 1.60994 * 89.99913 * 315.00143 * 17 16 15 20 19 F 1.61006 * 89.99907 * 134.99979 * 17 16 15 21 20 F 1.61003 * 89.99909 * 45.00229 * 17 16 15 22 21 F 1.60999 * 89.99911 * 224.99789 * 17 16 15 23 22 C 1.38093 * 120.07395 * 359.67615 * 16 15 14 24 23 H 1.09002 * 110.01644 * 196.82424 * 4 2 1 25 24 H 1.08999 * 110.48399 * 261.57448 * 5 4 2 26 25 H 1.09000 * 110.48766 * 24.21324 * 5 4 2 27 26 H 1.09004 * 110.75336 * 80.37305 * 6 5 4 28 27 H 1.09002 * 110.75609 * 203.74344 * 6 5 4 29 28 H 1.08998 * 110.48665 * 156.61819 * 7 6 5 30 29 H 1.09001 * 110.48912 * 279.26597 * 7 6 5 31 30 H 1.09000 * 110.03579 * 121.42988 * 8 4 2 32 31 H 0.96999 * 119.99667 * 4.27279 * 11 9 8 33 32 H 1.08005 * 120.03266 * 359.97438 * 13 12 11 34 33 H 1.08006 * 119.96683 * 180.02562 * 14 13 12 35 34 H 1.07994 * 119.92762 * 179.97438 * 15 14 13 36 35 H 1.07996 * 120.03798 * 179.97438 * 23 16 15 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0065 5 6 1.3003 -2.2988 0.9761 6 6 1.4402 -3.6709 0.2713 7 6 1.2196 -3.3135 -1.2195 8 6 1.9215 -1.9503 -1.3895 9 6 1.1331 -1.0783 -2.3325 10 8 -0.0779 -1.1442 -2.3501 11 7 1.7736 -0.2255 -3.1564 12 6 1.0401 0.6475 -3.9674 13 6 1.5259 1.9199 -4.2376 14 6 0.7992 2.7795 -5.0382 15 6 -0.4111 2.3743 -5.5699 16 6 -0.8982 1.1080 -5.3019 17 9 -3.8897 0.1161 -6.6254 18 9 -3.1333 1.9970 -5.5883 19 9 -1.8336 -0.8316 -6.4116 20 9 -2.0575 1.1939 -7.4272 21 9 -2.9094 -0.0285 -4.5726 22 6 -0.1736 0.2417 -4.5073 23 1 3.0083 -1.1366 0.3021 24 1 1.8197 -2.3073 1.9344 25 1 0.2490 -2.0458 1.1133 26 1 2.4366 -4.0848 0.4260 27 1 0.6744 -4.3640 0.6198 28 1 1.6801 -4.0626 -1.8635 29 1 0.1553 -3.2243 -1.4370 30 1 2.9321 -2.0957 -1.7710 31 1 2.7430 -0.2167 -3.1870 32 1 2.4707 2.2375 -3.8216 33 1 1.1768 3.7692 -5.2491 34 1 -0.9775 3.0484 -6.1952 35 1 -0.5547 -0.7469 -4.2980 RHF calculation, no. of doubly occupied orbitals= 62 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). 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 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 REAL300000674700.mol2 36 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 17:58:12 Heat of formation + Delta-G solvation = 236.086572 kcal Electronic energy + Delta-G solvation = -31457.844113 eV Core-core repulsion = 26044.714217 eV Total energy + Delta-G solvation = -5413.129896 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 326.095 amu Computer time = 12.28 seconds Orbital eigenvalues (eV) -42.96089 -42.85297 -42.42515 -42.16904 -41.84583 -40.94148 -39.38053 -37.43311 -35.75393 -34.79707 -32.22440 -31.46751 -30.56124 -28.55816 -28.28398 -23.84047 -22.84765 -21.48667 -20.53314 -19.93985 -18.21582 -17.49603 -16.83230 -16.35086 -15.66587 -15.43886 -14.80240 -14.51598 -14.09208 -13.83651 -13.77975 -13.63706 -13.58343 -13.33176 -13.26712 -12.83953 -12.75158 -12.73011 -12.68201 -12.52008 -12.50446 -12.40393 -12.22172 -11.85843 -11.74823 -11.59187 -11.51076 -11.01234 -10.92495 -10.73058 -10.62616 -10.54627 -10.53562 -10.25570 -10.03030 -9.76371 -9.48412 -9.39283 -8.59921 -7.64409 -7.52132 -7.07986 -3.65723 -3.24624 -1.93023 0.41752 0.58281 2.74188 2.83154 3.24371 3.95427 4.17696 4.40472 4.54805 4.70333 4.77852 4.97766 5.01858 5.22704 5.39820 5.53112 5.61799 5.62873 5.69241 5.73921 5.82673 5.94890 6.06326 6.14493 6.21748 6.31119 6.41757 6.47804 6.65021 6.73013 6.85469 7.11835 7.35800 8.37516 10.48419 10.88011 Molecular weight = 326.10amu Principal moments of inertia in cm(-1) A = 0.017082 B = 0.004619 C = 0.004187 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1638.803988 B = 6059.853891 C = 6685.587596 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.665 6.665 2 C 0.485 3.515 3 O -0.702 6.702 4 C -0.154 4.154 5 C -0.107 4.107 6 C -0.120 4.120 7 C -0.111 4.111 8 C -0.082 4.082 9 C 0.523 3.477 10 O -0.472 6.472 11 N -0.667 5.667 12 C 0.230 3.770 13 C -0.127 4.127 14 C -0.045 4.045 15 C -0.137 4.137 16 C 0.398 3.602 17 F -0.042 7.042 18 F -0.130 7.130 19 F -0.205 7.205 20 F -0.267 7.267 21 F -0.161 7.161 22 C -0.136 4.136 23 H 0.070 0.930 24 H 0.055 0.945 25 H 0.082 0.918 26 H 0.060 0.940 27 H 0.064 0.936 28 H 0.063 0.937 29 H 0.085 0.915 30 H 0.082 0.918 31 H 0.420 0.580 32 H 0.167 0.833 33 H 0.180 0.820 34 H 0.175 0.825 35 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.542 -0.412 -9.411 12.716 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 -0.579 6.579 2 C 0.319 3.681 3 O -0.619 6.619 4 C -0.176 4.176 5 C -0.144 4.144 6 C -0.157 4.157 7 C -0.149 4.149 8 C -0.104 4.104 9 C 0.312 3.688 10 O -0.342 6.342 11 N -0.312 5.312 12 C 0.132 3.868 13 C -0.148 4.148 14 C -0.063 4.063 15 C -0.156 4.156 16 C 0.391 3.609 17 F -0.041 7.041 18 F -0.129 7.129 19 F -0.203 7.203 20 F -0.265 7.265 21 F -0.159 7.159 22 C -0.156 4.156 23 H 0.089 0.911 24 H 0.073 0.927 25 H 0.100 0.900 26 H 0.079 0.921 27 H 0.083 0.917 28 H 0.081 0.919 29 H 0.104 0.896 30 H 0.101 0.899 31 H 0.258 0.742 32 H 0.184 0.816 33 H 0.197 0.803 34 H 0.192 0.808 35 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges 7.482 -0.212 -9.297 11.935 hybrid contribution -0.456 -0.682 -0.353 0.893 sum 7.026 -0.894 -9.650 11.970 Atomic orbital electron populations 1.90732 1.17133 1.89799 1.60239 1.18145 0.86679 0.85792 0.77439 1.90624 1.74125 1.34128 1.63067 1.23097 1.01522 1.01834 0.91116 1.22261 1.02578 0.92727 0.96884 1.22462 1.00602 0.97780 0.94884 1.22389 1.02133 0.93276 0.97091 1.21707 0.98170 0.94964 0.95574 1.21013 0.89052 0.79764 0.78986 1.90736 1.13630 1.64997 1.64824 1.43775 1.10474 1.37846 1.39132 1.17210 0.89484 0.89825 0.90306 1.21594 1.03405 0.90572 0.99203 1.21059 0.88867 1.00755 0.95648 1.21699 0.96390 0.92663 1.04871 1.26194 0.52493 0.89440 0.92794 1.99962 1.08943 1.96873 1.98371 1.99951 1.94032 1.80767 1.38193 1.99915 1.30353 1.92384 1.97682 1.99922 1.73596 1.97860 1.55096 1.99933 1.96484 1.37205 1.82238 1.21689 0.92541 1.04726 0.96674 0.91122 0.92668 0.89970 0.92079 0.91711 0.91867 0.89602 0.89942 0.74183 0.81577 0.80306 0.80800 0.79126 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 285. 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 -0.67 -22.41 15.25 -26.59 -0.41 -22.82 16 2 C 0.49 14.46 5.37 36.01 0.19 14.65 16 3 O -0.70 -22.75 18.00 -20.23 -0.36 -23.12 16 4 C -0.15 -3.45 3.35 -90.66 -0.30 -3.75 16 5 C -0.11 -2.16 6.32 -25.07 -0.16 -2.32 16 6 C -0.12 -1.88 6.91 -24.74 -0.17 -2.05 16 7 C -0.11 -1.83 6.32 -25.07 -0.16 -1.99 16 8 C -0.08 -1.50 3.30 -90.65 -0.30 -1.79 16 9 C 0.52 10.56 4.81 -10.98 -0.05 10.50 16 10 O -0.47 -11.48 11.81 -14.16 -0.17 -11.65 16 11 N -0.67 -10.44 5.34 -9.86 -0.05 -10.49 16 12 C 0.23 3.43 6.30 -83.70 -0.53 2.90 16 13 C -0.13 -1.36 9.97 -39.40 -0.39 -1.75 16 14 C -0.05 -0.38 10.04 -39.61 -0.40 -0.78 16 15 C -0.14 -1.59 8.62 -39.55 -0.34 -1.93 16 16 C 0.40 6.50 4.82 -39.61 -0.19 6.30 16 17 F -0.04 -0.91 16.65 2.25 0.04 -0.87 16 18 F -0.13 -2.58 15.31 2.25 0.03 -2.55 16 19 F -0.21 -4.38 15.29 2.25 0.03 -4.35 16 20 F -0.27 -5.31 15.29 2.25 0.03 -5.27 16 21 F -0.16 -3.73 15.33 2.25 0.03 -3.69 16 22 C -0.14 -2.32 7.27 -39.39 -0.29 -2.60 16 23 H 0.07 1.48 8.14 -51.93 -0.42 1.05 16 24 H 0.05 1.00 8.14 -51.93 -0.42 0.58 16 25 H 0.08 1.94 7.10 -51.93 -0.37 1.57 16 26 H 0.06 0.81 8.14 -51.93 -0.42 0.38 16 27 H 0.06 0.93 8.14 -51.93 -0.42 0.51 16 28 H 0.06 0.82 8.14 -51.93 -0.42 0.40 16 29 H 0.09 1.64 6.94 -51.93 -0.36 1.28 16 30 H 0.08 1.13 8.10 -51.93 -0.42 0.71 16 31 H 0.42 4.77 8.79 -40.82 -0.36 4.42 16 32 H 0.17 1.33 8.06 -52.48 -0.42 0.91 16 33 H 0.18 0.68 8.06 -52.48 -0.42 0.26 16 34 H 0.17 1.73 7.39 -52.49 -0.39 1.34 16 35 H 0.19 3.74 5.56 -52.49 -0.29 3.45 16 LS Contribution 312.36 15.07 4.71 4.71 Total: -1.00 -43.51 312.36 -4.34 -47.85 By element: Atomic # 1 Polarization: 22.01 SS G_CDS: -5.15 Total: 16.87 kcal Atomic # 6 Polarization: 18.48 SS G_CDS: -3.09 Total: 15.39 kcal Atomic # 7 Polarization: -10.44 SS G_CDS: -0.05 Total: -10.49 kcal Atomic # 8 Polarization: -56.65 SS G_CDS: -0.94 Total: -57.59 kcal Atomic # 9 Polarization: -16.91 SS G_CDS: 0.18 Total: -16.74 kcal Total LS contribution 4.71 Total: 4.71 kcal Total: -43.51 -4.34 -47.85 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. REAL300000674700.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 283.937 kcal (2) G-P(sol) polarization free energy of solvation -43.509 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 240.428 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.341 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.850 kcal (6) G-S(sol) free energy of system = (1) + (5) 236.087 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.28 seconds