Wall clock time and date at job start Wed Jan 15 2020 11:17:38 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 1.54321 * 109.88370 * 2 1 4 4 N 1.46503 * 110.71777 * 338.86768 * 3 2 1 5 5 C 1.34780 * 119.99294 * 204.99632 * 4 3 2 6 6 O 1.21279 * 120.00342 * 0.02562 * 5 4 3 7 7 C 1.50704 * 119.99732 * 179.97438 * 5 4 3 8 Xx 1.80992 * 109.47184 * 180.02562 * 7 5 4 9 8 F 7.82864 * 92.23319 * 338.73398 * 2 1 3 10 9 F 1.61000 * 90.00043 * 314.99671 * 8 7 5 11 10 F 1.61002 * 90.00155 * 135.00248 * 8 7 5 12 11 F 1.60989 * 90.00216 * 44.99879 * 8 7 5 13 12 F 1.61005 * 89.99982 * 224.99793 * 8 7 5 14 13 C 1.55159 * 102.94088 * 97.22619 * 3 2 1 15 14 C 1.54907 * 101.58109 * 35.50304 * 14 3 2 16 15 N 1.47022 * 109.88102 * 117.81141 * 2 1 3 17 16 C 1.34778 * 125.65171 * 59.50517 * 16 2 1 18 17 O 1.21598 * 119.99826 * 359.97438 * 17 16 2 19 18 C 1.47501 * 120.00319 * 179.97438 * 17 16 2 20 19 N 1.31174 * 122.58083 * 0.28871 * 19 17 16 21 20 S 1.56191 * 108.94028 * 179.97438 * 20 19 17 22 21 N 1.69339 * 97.39821 * 0.02562 * 21 20 19 23 22 C 1.30927 * 106.29803 * 359.74867 * 22 21 20 24 23 O 1.35788 * 123.73544 * 180.02562 * 23 22 21 25 24 H 1.09001 * 109.47002 * 300.73315 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.73752 * 1 2 3 27 26 H 1.09000 * 109.47050 * 180.73581 * 1 2 3 28 27 H 1.08999 * 109.87209 * 238.82726 * 2 1 3 29 28 H 1.08991 * 110.72531 * 215.76875 * 3 2 1 30 29 H 0.96993 * 120.00345 * 24.99227 * 4 3 2 31 30 H 1.09003 * 109.47167 * 300.00461 * 7 5 4 32 31 H 1.09004 * 109.47270 * 59.99834 * 7 5 4 33 32 H 1.08995 * 111.00594 * 153.57762 * 14 3 2 34 33 H 1.09001 * 111.00267 * 277.43032 * 14 3 2 35 34 H 1.08994 * 110.37053 * 81.82975 * 15 14 3 36 35 H 1.09002 * 110.36582 * 204.15347 * 15 14 3 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 2.0549 1.4512 0.0000 4 7 1.0293 2.3733 -0.4940 5 6 1.3896 3.5487 -1.0464 6 8 2.5629 3.8428 -1.1348 7 6 0.3347 4.4971 -1.5551 8 9 1.8351 7.2900 -2.8373 9 9 2.1030 6.0398 -0.9543 10 9 0.1545 5.9100 -3.5145 11 9 2.1983 5.0476 -3.0013 12 9 0.0592 6.9022 -1.4674 13 6 2.3520 1.7133 1.5002 14 6 2.8569 0.3244 1.9645 15 7 2.0300 -0.6451 1.2229 16 6 1.7746 -1.9126 1.6032 17 8 1.0750 -2.6260 0.9101 18 6 2.3435 -2.4345 2.8600 19 7 3.0995 -1.7081 3.6484 20 16 3.5233 -2.5703 4.8799 21 7 2.7161 -3.9921 4.4388 22 6 2.1149 -3.7364 3.3042 23 8 1.3590 -4.6412 2.6306 24 1 -0.3633 0.5252 0.8833 25 1 -0.3633 0.5023 -0.8965 26 1 -0.3633 -1.0276 0.0132 27 1 1.9006 -0.5306 -0.8771 28 1 2.9639 1.5326 -0.5958 29 1 0.0910 2.1379 -0.4237 30 1 -0.2485 4.0073 -2.3350 31 1 -0.3236 4.7825 -0.7345 32 1 3.1271 2.4704 1.6185 33 1 1.4453 1.9979 2.0341 34 1 3.9092 0.1986 1.7097 35 1 2.7089 0.2063 3.0379 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 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 REAL300031121696.mol2 36 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 11:17:38 Heat of formation + Delta-G solvation = 295.553522 kcal Electronic energy + Delta-G solvation = -33377.868614 eV Core-core repulsion = 27549.116674 eV Total energy + Delta-G solvation = -5828.751940 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 20.76 seconds Orbital eigenvalues (eV) -43.34134 -43.16927 -42.86934 -42.77491 -42.54035 -41.22720 -39.91738 -38.40646 -36.97906 -35.11509 -32.77638 -31.70364 -31.44853 -30.06882 -29.48016 -26.02826 -25.59518 -22.87390 -22.24476 -21.02854 -19.64362 -18.74692 -18.56656 -17.79929 -17.08642 -16.91161 -16.54503 -15.53528 -15.41495 -15.00188 -14.58270 -14.48079 -14.02617 -13.82115 -13.66458 -13.54411 -13.48406 -13.25880 -13.20566 -13.14140 -13.07024 -12.93595 -12.76500 -12.70107 -12.68718 -12.39293 -12.34382 -12.30699 -12.23151 -12.02796 -11.56670 -11.44051 -11.32406 -11.13238 -10.86598 -10.72046 -10.43986 -10.34295 -10.11107 -9.97703 -9.35912 -9.05648 -8.54039 -8.46075 -7.51857 -6.44426 -4.11474 -3.57890 -2.69088 1.18653 1.44409 1.46220 2.56867 2.96965 3.04043 3.13510 3.22437 3.40577 3.43301 3.95197 4.23574 4.48298 4.61787 4.81312 4.91601 5.04221 5.12085 5.17014 5.35250 5.53241 5.60029 5.75505 5.93383 5.94082 6.02127 6.11537 6.19821 6.51807 6.71105 6.85644 7.69151 8.40590 8.74727 9.35718 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.025214 B = 0.002278 C = 0.002167 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1110.210796 B =12290.063453 C =12917.602024 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.178 4.178 2 C 0.135 3.865 3 C 0.140 3.860 4 N -0.698 5.698 5 C 0.464 3.536 6 O -0.450 6.450 7 C 0.386 3.614 8 F -0.141 7.141 9 F -0.122 7.122 10 F -0.211 7.211 11 F -0.122 7.122 12 F -0.213 7.213 13 C -0.146 4.146 14 C 0.108 3.892 15 N -0.615 5.615 16 C 0.624 3.376 17 O -0.497 6.497 18 C -0.051 4.051 19 N -0.494 5.494 20 S 0.391 5.609 21 N -0.596 5.596 22 C 0.385 3.615 23 O -0.658 6.658 24 H 0.062 0.938 25 H 0.062 0.938 26 H 0.090 0.910 27 H 0.087 0.913 28 H 0.118 0.882 29 H 0.411 0.589 30 H 0.190 0.810 31 H 0.190 0.810 32 H 0.091 0.909 33 H 0.082 0.918 34 H 0.069 0.931 35 H 0.108 0.892 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.740 17.746 -5.959 19.310 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 -0.236 4.236 2 C 0.031 3.969 3 C 0.037 3.963 4 N -0.356 5.356 5 C 0.245 3.755 6 O -0.321 6.321 7 C 0.339 3.661 8 F -0.141 7.141 9 F -0.121 7.121 10 F -0.209 7.209 11 F -0.120 7.120 12 F -0.211 7.211 13 C -0.185 4.185 14 C -0.016 4.016 15 N -0.353 5.353 16 C 0.409 3.591 17 O -0.369 6.369 18 C -0.243 4.243 19 N -0.341 5.341 20 S 0.431 5.569 21 N -0.472 5.472 22 C 0.167 3.833 23 O -0.566 6.566 24 H 0.081 0.919 25 H 0.080 0.920 26 H 0.109 0.891 27 H 0.105 0.895 28 H 0.136 0.864 29 H 0.251 0.749 30 H 0.207 0.793 31 H 0.207 0.793 32 H 0.109 0.891 33 H 0.100 0.900 34 H 0.087 0.913 35 H 0.126 0.874 Dipole moment (debyes) X Y Z Total from point charges -3.504 17.351 -5.068 18.412 hybrid contribution -0.936 0.553 -1.576 1.915 sum -4.440 17.903 -6.644 19.606 Atomic orbital electron populations 1.22243 0.94893 1.05585 1.00849 1.21499 0.95038 0.90535 0.89871 1.22330 0.90730 0.86967 0.96301 1.46039 1.12343 1.16197 1.61016 1.20268 0.91018 0.83136 0.81063 1.91053 1.17010 1.72363 1.51626 1.31255 0.83309 0.52522 0.98965 1.99999 1.45941 1.75741 1.92461 1.99920 1.57156 1.76004 1.78999 1.99923 1.36205 1.97984 1.86828 1.99921 1.54823 1.60873 1.96403 1.99923 1.33386 1.88268 1.99515 1.23321 1.02949 0.98531 0.93692 1.22460 0.94712 0.84771 0.99618 1.48291 1.52232 1.11969 1.22851 1.16717 0.79837 0.78864 0.83669 1.90810 1.36863 1.56036 1.53161 1.22761 1.06359 0.95990 0.99143 1.72300 1.15606 1.36416 1.09742 1.81571 1.49759 1.00257 1.25329 1.77565 1.29832 1.17163 1.22626 1.20834 0.87269 0.88969 0.86235 1.93948 1.48800 1.50961 1.62848 0.91912 0.91957 0.89128 0.89464 0.86446 0.74866 0.79265 0.79288 0.89062 0.89961 0.91304 0.87411 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 444. 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 -0.18 -1.51 7.93 37.16 0.29 -1.22 16 2 C 0.14 1.41 3.48 -66.95 -0.23 1.17 16 3 C 0.14 0.99 3.19 -66.09 -0.21 0.78 16 4 N -0.70 -2.16 4.89 -52.03 -0.25 -2.42 16 5 C 0.46 2.08 7.15 -10.98 -0.08 2.01 16 6 O -0.45 -4.53 12.11 5.56 0.07 -4.46 16 7 C 0.39 0.56 5.47 36.01 0.20 0.76 16 8 F -0.14 -2.42 16.66 2.25 0.04 -2.38 16 9 F -0.12 -1.62 13.71 2.25 0.03 -1.59 16 10 F -0.21 -2.46 15.88 2.25 0.04 -2.42 16 11 F -0.12 -1.61 13.71 2.25 0.03 -1.58 16 12 F -0.21 -2.48 15.87 2.25 0.04 -2.44 16 13 C -0.15 -1.17 6.77 -24.58 -0.17 -1.34 16 14 C 0.11 1.34 6.03 -2.53 -0.02 1.32 16 15 N -0.61 -9.37 3.08 -164.24 -0.51 -9.88 16 16 C 0.62 13.67 7.62 -12.48 -0.10 13.58 16 17 O -0.50 -12.58 14.61 -13.01 -0.19 -12.77 16 18 C -0.05 -1.25 6.62 -83.92 -0.56 -1.80 16 19 N -0.49 -10.25 8.03 24.03 0.19 -10.06 16 20 S 0.39 8.10 24.20 -107.50 -2.60 5.50 16 21 N -0.60 -16.40 12.18 28.50 0.35 -16.05 16 22 C 0.38 11.43 8.19 -17.49 -0.14 11.29 16 23 O -0.66 -22.98 17.64 -37.37 -0.66 -23.64 16 24 H 0.06 0.47 8.01 -51.93 -0.42 0.05 16 25 H 0.06 0.25 6.82 -51.93 -0.35 -0.11 16 26 H 0.09 1.18 6.74 -51.93 -0.35 0.83 16 27 H 0.09 0.97 8.14 -51.93 -0.42 0.54 16 28 H 0.12 0.94 7.55 -51.93 -0.39 0.54 16 29 H 0.41 -0.05 5.87 -40.82 -0.24 -0.29 16 30 H 0.19 -0.73 7.65 -51.93 -0.40 -1.13 16 31 H 0.19 -0.73 7.65 -51.93 -0.40 -1.12 16 32 H 0.09 0.70 8.14 -51.93 -0.42 0.27 16 33 H 0.08 0.58 8.14 -51.93 -0.42 0.15 16 34 H 0.07 0.86 8.14 -51.93 -0.42 0.43 16 35 H 0.11 1.53 6.02 -51.93 -0.31 1.22 16 LS Contribution 323.87 15.07 4.88 4.88 Total: -1.00 -47.25 323.87 -4.11 -51.36 By element: Atomic # 1 Polarization: 5.94 SS G_CDS: -4.55 Total: 1.39 kcal Atomic # 6 Polarization: 27.56 SS G_CDS: -1.01 Total: 26.56 kcal Atomic # 7 Polarization: -38.18 SS G_CDS: -0.22 Total: -38.40 kcal Atomic # 8 Polarization: -40.09 SS G_CDS: -0.78 Total: -40.87 kcal Atomic # 9 Polarization: -10.58 SS G_CDS: 0.17 Total: -10.41 kcal Atomic # 16 Polarization: 8.10 SS G_CDS: -2.60 Total: 5.50 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -47.25 -4.11 -51.36 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. REAL300031121696.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 346.911 kcal (2) G-P(sol) polarization free energy of solvation -47.249 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.662 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.109 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.358 kcal (6) G-S(sol) free energy of system = (1) + (5) 295.554 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.76 seconds