Wall clock time and date at job start Wed Jan 15 2020 10:54:32 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 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.38211 * 120.00406 * 270.27308 * 4 3 2 6 6 C 1.38248 * 120.00629 * 179.97438 * 5 4 3 7 7 C 1.38220 * 119.99964 * 359.97438 * 6 5 4 8 8 C 1.38256 * 119.99613 * 359.97438 * 7 6 5 9 Xx 1.81004 * 119.99582 * 179.97438 * 8 7 6 10 9 F 7.25788 * 53.94038 * 330.78339 * 2 1 3 11 10 F 1.61000 * 90.00107 * 314.99612 * 9 8 7 12 11 F 1.61000 * 89.99892 * 134.99612 * 9 8 7 13 12 F 1.60997 * 90.00162 * 44.99808 * 9 8 7 14 13 F 1.61002 * 89.99725 * 224.99531 * 9 8 7 15 14 C 1.38215 * 120.00270 * 359.81000 * 8 7 6 16 15 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 17 16 C 1.50695 * 109.46944 * 66.04457 * 16 2 1 18 17 C 1.38331 * 120.34427 * 270.27115 * 17 16 2 19 18 N 1.31973 * 121.11356 * 180.02562 * 18 17 16 20 19 C 1.31639 * 121.89549 * 0.02562 * 19 18 17 21 20 C 1.39702 * 120.54648 * 0.02562 * 20 19 18 22 21 C 1.47534 * 120.57425 * 180.02562 * 21 20 19 23 22 O 1.22286 * 119.99859 * 0.02562 * 22 21 20 24 23 O 1.22287 * 119.99764 * 179.97438 * 22 21 20 25 24 C 1.38362 * 120.33633 * 90.00308 * 17 16 2 26 25 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 27 26 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 29 28 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 30 29 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 31 30 H 1.08004 * 119.99569 * 359.97438 * 5 4 3 32 31 H 1.08000 * 120.00268 * 179.97438 * 6 5 4 33 32 H 1.07994 * 119.99846 * 179.97438 * 7 6 5 34 33 H 1.08000 * 120.00117 * 180.02562 * 15 8 7 35 34 H 1.09002 * 109.46783 * 186.04686 * 16 2 1 36 35 H 1.09005 * 109.46676 * 306.04728 * 16 2 1 37 36 H 1.07999 * 119.44313 * 359.97438 * 18 17 16 38 37 H 1.08004 * 119.72694 * 179.97438 * 20 19 18 39 38 H 1.07999 * 120.86409 * 0.24739 * 25 17 16 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 7 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 2.4910 1.9603 -2.3815 6 6 2.1619 2.5798 -3.5728 7 6 0.9784 3.2855 -3.6809 8 6 0.1235 3.3715 -2.5978 9 9 -2.8031 5.1209 -2.8639 10 9 -0.6433 5.4954 -3.4748 11 9 -2.2088 3.0970 -2.0033 12 9 -1.7084 3.6053 -4.1656 13 9 -1.1437 4.9872 -1.3125 14 6 0.4504 2.7484 -1.4081 15 6 1.9955 -0.7660 1.1376 16 6 1.6370 -2.2204 0.9729 17 6 0.4496 -2.7100 1.4866 18 7 0.1206 -3.9809 1.3515 19 6 0.9000 -4.8384 0.7269 20 6 2.1170 -4.4241 0.1802 21 6 2.9906 -5.3846 -0.5205 22 8 2.6514 -6.5546 -0.6271 23 8 4.0535 -5.0104 -0.9955 24 6 2.4895 -3.0786 0.3013 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.5611 1.9274 0.8310 29 1 3.0797 1.3444 0.1083 30 1 3.4156 1.4085 -2.2972 31 1 2.8295 2.5123 -4.4191 32 1 0.7215 3.7697 -4.6114 33 1 -0.2176 2.8152 -0.5621 34 1 3.0798 -0.6611 1.1756 35 1 1.5611 -0.3872 2.0628 36 1 -0.2192 -2.0410 2.0078 37 1 0.5963 -5.8710 0.6370 38 1 3.4226 -2.7230 -0.1101 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). 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 REAL300010613827.mol2 39 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 10:54:32 Heat of formation + Delta-G solvation = 313.653822 kcal Electronic energy + Delta-G solvation = -32436.398838 eV Core-core repulsion = 26867.898892 eV Total energy + Delta-G solvation = -5568.499946 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 349.107 amu Computer time = 40.37 seconds Orbital eigenvalues (eV) -43.16583 -43.04281 -42.93228 -42.86953 -42.60077 -40.88911 -39.74588 -37.72444 -36.74540 -33.50084 -32.49343 -32.03039 -31.67235 -30.63178 -27.95857 -26.94847 -23.73780 -23.57115 -23.43881 -21.78929 -21.17883 -18.37301 -17.76794 -16.80174 -16.42869 -16.29661 -15.94653 -15.87147 -15.18013 -14.95996 -14.46745 -14.36953 -14.15604 -13.96084 -13.72093 -13.56862 -13.52892 -13.30160 -13.17732 -13.05098 -12.94087 -12.92546 -12.91230 -12.70690 -12.66598 -12.56390 -12.52824 -12.39929 -12.38300 -12.34775 -12.24730 -11.97480 -11.89205 -11.30277 -11.17133 -10.70293 -10.38213 -10.22568 -10.11257 -9.13227 -9.10105 -8.74458 -8.27367 -7.85803 -7.71193 -7.44364 -4.10457 -3.60878 -2.57954 -0.18230 -0.08016 1.52189 1.85822 2.32179 3.20084 3.38338 3.66594 3.80123 3.91215 4.01295 4.30417 4.33862 4.61847 4.67268 4.77390 4.89530 4.93063 4.94301 5.01770 5.13551 5.20334 5.22769 5.37233 5.40437 5.41781 5.55141 5.77744 5.82698 5.89806 5.91356 6.25378 6.39269 6.55965 6.58718 6.76552 7.03789 7.35382 8.50248 10.27546 10.68360 Molecular weight = 349.11amu Principal moments of inertia in cm(-1) A = 0.016173 B = 0.002570 C = 0.002467 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1730.895026 B =10891.377747 C =11348.373943 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.009 3.991 2 N -0.532 5.532 3 C 0.090 3.910 4 C -0.020 4.020 5 C -0.078 4.078 6 C -0.061 4.061 7 C -0.114 4.114 8 C 0.375 3.625 9 F -0.137 7.137 10 F -0.175 7.175 11 F -0.164 7.164 12 F -0.168 7.168 13 F -0.174 7.174 14 C -0.111 4.111 15 C 0.109 3.891 16 C -0.160 4.160 17 C 0.090 3.910 18 N -0.500 5.500 19 C 0.128 3.872 20 C -0.182 4.182 21 C 0.525 3.475 22 O -0.682 6.682 23 O -0.684 6.684 24 C -0.021 4.021 25 H 0.067 0.933 26 H 0.082 0.918 27 H 0.033 0.967 28 H 0.060 0.940 29 H 0.108 0.892 30 H 0.170 0.830 31 H 0.180 0.820 32 H 0.182 0.818 33 H 0.179 0.821 34 H 0.088 0.912 35 H 0.048 0.952 36 H 0.140 0.860 37 H 0.161 0.839 38 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.155 23.075 -0.360 23.079 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 -0.138 4.138 2 N -0.256 5.256 3 C -0.037 4.037 4 C -0.020 4.020 5 C -0.096 4.096 6 C -0.078 4.078 7 C -0.132 4.132 8 C 0.369 3.631 9 F -0.137 7.137 10 F -0.173 7.173 11 F -0.162 7.162 12 F -0.166 7.166 13 F -0.172 7.172 14 C -0.129 4.129 15 C -0.018 4.018 16 C -0.162 4.162 17 C -0.068 4.068 18 N -0.208 5.208 19 C -0.029 4.029 20 C -0.186 4.186 21 C 0.359 3.641 22 O -0.597 6.597 23 O -0.600 6.600 24 C -0.048 4.048 25 H 0.086 0.914 26 H 0.101 0.899 27 H 0.051 0.949 28 H 0.078 0.922 29 H 0.126 0.874 30 H 0.188 0.812 31 H 0.197 0.803 32 H 0.199 0.801 33 H 0.197 0.803 34 H 0.107 0.893 35 H 0.066 0.934 36 H 0.157 0.843 37 H 0.178 0.822 38 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges -0.200 22.243 -0.613 22.252 hybrid contribution -1.160 1.685 0.342 2.074 sum -1.361 23.928 -0.271 23.968 Atomic orbital electron populations 1.22651 0.86722 1.03847 1.00630 1.62030 1.08695 1.10568 1.44270 1.21225 1.02247 0.89133 0.91124 1.20014 0.88913 0.94815 0.98288 1.21816 1.00944 0.95757 0.91041 1.21504 0.91998 0.94383 0.99945 1.21946 0.90324 1.00733 1.00151 1.26761 0.51502 0.88866 0.95958 2.00000 1.77044 1.44782 1.91917 1.99919 1.60980 1.57263 1.99168 1.99922 1.88818 1.27947 1.99534 1.99922 1.95322 1.45747 1.75612 1.99920 1.73033 1.71030 1.73241 1.21829 0.97430 0.95952 0.97728 1.20909 1.00566 0.89736 0.90630 1.20462 0.97348 0.95359 1.03068 1.22485 0.94126 0.92455 0.97733 1.67636 1.33948 1.03157 1.16093 1.23136 0.89812 0.99131 0.90807 1.23869 0.98248 0.97294 0.99182 1.16538 0.83623 0.84998 0.78903 1.90740 1.79612 1.21157 1.68229 1.90720 1.28312 1.83386 1.57543 1.21696 0.98401 0.92264 0.92398 0.91444 0.89928 0.94874 0.92158 0.87354 0.81211 0.80294 0.80094 0.80345 0.89318 0.93381 0.84254 0.82201 0.84570 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 749. 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 0.01 0.09 8.79 60.07 0.53 0.61 16 2 N -0.53 -4.67 4.74 -245.82 -1.17 -5.84 16 3 C 0.09 0.44 5.12 -4.98 -0.03 0.42 16 4 C -0.02 -0.09 4.88 -104.63 -0.51 -0.60 16 5 C -0.08 -0.23 9.70 -39.59 -0.38 -0.62 16 6 C -0.06 -0.14 10.05 -39.58 -0.40 -0.54 16 7 C -0.11 -0.58 8.62 -39.58 -0.34 -0.92 16 8 C 0.37 3.13 4.82 -39.58 -0.19 2.94 16 9 F -0.14 -2.55 16.66 2.25 0.04 -2.51 16 10 F -0.17 -2.52 15.31 2.25 0.03 -2.49 16 11 F -0.16 -2.52 15.31 2.25 0.03 -2.48 16 12 F -0.17 -2.52 15.32 2.25 0.03 -2.49 16 13 F -0.17 -2.56 15.31 2.25 0.03 -2.53 16 14 C -0.11 -0.72 6.54 -39.58 -0.26 -0.98 16 15 C 0.11 1.09 5.14 -4.98 -0.03 1.06 16 16 C -0.16 -2.45 4.90 -104.54 -0.51 -2.97 16 17 C 0.09 1.44 9.06 -17.46 -0.16 1.28 16 18 N -0.50 -9.81 10.34 -12.87 -0.13 -9.94 16 19 C 0.13 2.88 10.77 -17.09 -0.18 2.69 16 20 C -0.18 -4.51 5.89 -104.85 -0.62 -5.13 16 21 C 0.52 16.55 8.01 34.52 0.28 16.82 16 22 O -0.68 -23.35 17.27 -20.53 -0.35 -23.71 16 23 O -0.68 -23.02 17.32 -20.53 -0.36 -23.38 16 24 C -0.02 -0.43 9.40 -38.82 -0.36 -0.79 16 25 H 0.07 0.60 6.16 -51.93 -0.32 0.28 16 26 H 0.08 0.97 5.88 -51.93 -0.31 0.66 16 27 H 0.03 0.25 8.14 -51.93 -0.42 -0.17 16 28 H 0.06 0.24 8.07 -51.92 -0.42 -0.18 16 29 H 0.11 0.34 7.88 -51.93 -0.41 -0.07 16 30 H 0.17 0.23 8.06 -52.48 -0.42 -0.19 16 31 H 0.18 -0.16 8.06 -52.49 -0.42 -0.59 16 32 H 0.18 0.80 7.40 -52.49 -0.39 0.41 16 33 H 0.18 1.17 7.38 -52.49 -0.39 0.78 16 34 H 0.09 0.78 7.88 -51.93 -0.41 0.37 16 35 H 0.05 0.40 8.07 -51.93 -0.42 -0.02 16 36 H 0.14 1.75 7.96 -52.49 -0.42 1.34 16 37 H 0.16 3.64 7.66 -52.48 -0.40 3.24 16 38 H 0.14 2.70 7.73 -52.49 -0.41 2.29 16 LS Contribution 345.60 15.07 5.21 5.21 Total: -1.00 -43.34 345.60 -5.34 -48.69 By element: Atomic # 1 Polarization: 13.71 SS G_CDS: -5.55 Total: 8.16 kcal Atomic # 6 Polarization: 16.46 SS G_CDS: -3.17 Total: 13.30 kcal Atomic # 7 Polarization: -14.48 SS G_CDS: -1.30 Total: -15.78 kcal Atomic # 8 Polarization: -46.37 SS G_CDS: -0.71 Total: -47.09 kcal Atomic # 9 Polarization: -12.67 SS G_CDS: 0.18 Total: -12.49 kcal Total LS contribution 5.21 Total: 5.21 kcal Total: -43.34 -5.34 -48.69 kcal The number of atoms in the molecule is 38 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. REAL300010613827.mol2 39 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 362.341 kcal (2) G-P(sol) polarization free energy of solvation -43.343 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 318.998 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.344 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.687 kcal (6) G-S(sol) free energy of system = (1) + (5) 313.654 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 40.37 seconds