Wall clock time and date at job start Mon Jan 13 2020 21:10:33 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 1.21541 * 1 3 3 N 1.34781 * 119.99612 * 2 1 4 4 C 1.39828 * 120.00030 * 355.36702 * 3 2 1 5 5 C 1.38877 * 120.06998 * 35.34833 * 4 3 2 6 6 C 1.38128 * 119.92083 * 179.97438 * 5 4 3 7 7 C 1.38261 * 120.07902 * 0.02562 * 6 5 4 8 8 C 1.38315 * 120.14248 * 0.02562 * 7 6 5 9 Xx 1.81000 * 119.95842 * 179.97438 * 8 7 6 10 9 F 7.80759 * 98.77725 * 340.13553 * 2 1 3 11 10 F 1.60993 * 90.00370 * 314.99721 * 9 8 7 12 11 F 1.61004 * 89.99502 * 135.00029 * 9 8 7 13 12 F 1.60998 * 90.00027 * 45.00079 * 9 8 7 14 13 F 1.61006 * 89.99845 * 224.99702 * 9 8 7 15 14 C 1.38082 * 120.07280 * 359.69909 * 8 7 6 16 15 C 1.48058 * 120.00371 * 179.72916 * 2 1 3 17 16 C 1.39407 * 119.58099 * 0.26966 * 16 2 1 18 17 C 1.38340 * 119.19375 * 179.97438 * 17 16 2 19 18 C 1.39834 * 118.37488 * 0.02562 * 18 17 16 20 19 C 1.47985 * 120.45161 * 180.02562 * 19 18 17 21 20 N 1.33416 * 126.75518 * 0.30520 * 20 19 18 22 21 N 1.28917 * 107.48408 * 180.02562 * 21 20 19 23 22 N 1.28695 * 109.27093 * 0.02562 * 22 21 20 24 23 N 1.28927 * 109.26811 * 359.72472 * 23 22 21 25 24 C 1.39815 * 119.09581 * 359.97438 * 19 18 17 26 25 N 1.31323 * 120.71549 * 359.74579 * 25 19 18 27 26 H 0.96993 * 119.99794 * 175.37191 * 3 2 1 28 27 H 1.07999 * 120.03839 * 359.95962 * 5 4 3 29 28 H 1.08010 * 119.95723 * 179.97438 * 6 5 4 30 29 H 1.07992 * 119.92887 * 179.97438 * 7 6 5 31 30 H 1.08004 * 120.03766 * 180.02562 * 15 8 7 32 31 H 1.08002 * 120.39797 * 359.96036 * 17 16 2 33 32 H 1.08001 * 120.81412 * 179.97438 * 18 17 16 34 33 H 1.07994 * 119.64125 * 179.97438 * 25 19 18 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 1.2154 0.0000 0.0000 3 7 1.8892 1.1673 0.0000 4 6 1.1935 2.3762 -0.0978 5 6 -0.0490 2.5149 0.5070 6 6 -0.7334 3.7107 0.4089 7 6 -0.1832 4.7686 -0.2909 8 6 1.0535 4.6334 -0.8953 9 9 2.4068 7.2570 -2.6219 10 9 0.3481 6.2857 -2.5202 11 9 3.1897 5.7569 -1.1012 12 9 1.3586 7.0203 -0.6166 13 9 2.1792 5.0223 -3.0047 14 6 1.7456 3.4426 -0.7962 15 6 1.9558 -1.2822 0.0061 16 6 1.2500 -2.4844 0.0060 17 6 1.9499 -3.6777 0.0112 18 6 3.3474 -3.6285 0.0168 19 6 4.1418 -4.8770 0.0218 20 7 3.6686 -6.1244 0.0161 21 7 4.6808 -6.9227 0.0242 22 7 5.7665 -6.2318 0.0353 23 7 5.4722 -4.9766 0.0287 24 6 3.9838 -2.3836 0.0164 25 7 3.2840 -1.2724 0.0059 26 1 2.8568 1.1687 0.0678 27 1 -0.4796 1.6887 1.0532 28 1 -1.6999 3.8191 0.8786 29 1 -0.7206 5.7023 -0.3664 30 1 2.7114 3.3377 -1.2680 31 1 0.1700 -2.4841 0.0023 32 1 1.4297 -4.6241 0.0117 33 1 5.0627 -2.3353 0.0212 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 REAL300020017531.mol2 34 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 21:10:33 Heat of formation + Delta-G solvation = 461.061957 kcal Electronic energy + Delta-G solvation = -32027.254954 eV Core-core repulsion = 26292.984850 eV Total energy + Delta-G solvation = -5734.270104 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 359.073 amu Computer time = 38.44 seconds Orbital eigenvalues (eV) -43.16839 -43.04416 -42.93490 -42.87087 -42.60345 -41.66517 -41.39779 -40.18282 -38.96787 -35.74423 -33.19026 -32.11125 -31.95905 -31.00816 -30.80986 -28.93437 -25.44381 -23.83354 -23.70648 -23.28927 -21.29267 -20.71394 -20.28412 -19.04049 -17.88991 -17.41391 -16.57214 -16.37383 -15.76321 -15.64325 -15.26772 -15.01234 -14.60076 -14.47665 -14.29598 -14.12147 -13.96141 -13.58548 -13.49098 -13.32196 -13.21899 -13.11243 -13.05599 -12.99066 -12.93856 -12.85077 -12.64576 -12.61564 -12.48427 -12.38392 -12.07455 -11.48348 -11.18913 -10.86595 -10.70210 -10.65971 -10.40082 -10.17044 -10.11832 -9.74625 -9.53026 -9.36120 -9.31835 -8.85756 -8.82011 -7.71752 -4.10552 -3.60931 -2.64681 -0.21957 -0.15997 0.49400 1.29470 2.09656 2.09805 2.48174 3.27281 3.55083 3.60202 3.66233 3.79590 4.03544 4.10590 4.12105 4.37711 4.53100 4.70616 4.76960 4.85406 4.97108 5.08573 5.09965 5.12196 5.24278 5.31284 5.66670 5.73968 6.00717 6.23360 6.56700 6.60950 6.97971 7.29517 7.45488 7.48454 7.77695 8.06939 10.85686 Molecular weight = 359.07amu Principal moments of inertia in cm(-1) A = 0.020073 B = 0.002040 C = 0.001911 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1394.552075 B =13721.802491 C =14646.667395 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.509 6.509 2 C 0.595 3.405 3 N -0.654 5.654 4 C 0.215 3.785 5 C -0.107 4.107 6 C -0.041 4.041 7 C -0.129 4.129 8 C 0.397 3.603 9 F -0.137 7.137 10 F -0.169 7.169 11 F -0.170 7.170 12 F -0.173 7.173 13 F -0.164 7.164 14 C -0.152 4.152 15 C 0.030 3.970 16 C -0.093 4.093 17 C -0.077 4.077 18 C 0.046 3.954 19 C 0.062 3.938 20 N -0.357 5.357 21 N -0.180 5.180 22 N -0.180 5.180 23 N -0.356 5.356 24 C 0.114 3.886 25 N -0.456 5.456 26 H 0.434 0.566 27 H 0.181 0.819 28 H 0.185 0.815 29 H 0.183 0.817 30 H 0.188 0.812 31 H 0.148 0.852 32 H 0.152 0.848 33 H 0.174 0.826 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.460 19.864 3.768 24.857 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 -0.382 6.382 2 C 0.384 3.616 3 N -0.300 5.300 4 C 0.117 3.883 5 C -0.127 4.127 6 C -0.059 4.059 7 C -0.147 4.147 8 C 0.390 3.610 9 F -0.137 7.137 10 F -0.168 7.168 11 F -0.168 7.168 12 F -0.172 7.172 13 F -0.162 7.162 14 C -0.172 4.172 15 C -0.108 4.108 16 C -0.114 4.114 17 C -0.104 4.104 18 C 0.040 3.960 19 C -0.214 4.214 20 N -0.223 5.223 21 N -0.171 5.171 22 N -0.171 5.171 23 N -0.222 5.222 24 C -0.050 4.050 25 N -0.167 5.167 26 H 0.275 0.725 27 H 0.198 0.802 28 H 0.202 0.798 29 H 0.200 0.800 30 H 0.205 0.795 31 H 0.166 0.834 32 H 0.169 0.831 33 H 0.191 0.809 Dipole moment (debyes) X Y Z Total from point charges -14.263 19.532 3.771 24.478 hybrid contribution 0.457 0.948 -0.860 1.359 sum -13.806 20.480 2.911 24.870 Atomic orbital electron populations 1.90778 1.12847 1.86716 1.47889 1.18135 0.86590 0.82585 0.74273 1.43501 1.12710 1.02309 1.71471 1.17204 0.92897 0.84562 0.93595 1.22055 0.93542 0.99377 0.97749 1.21327 1.00319 0.88265 0.95991 1.21938 0.92135 1.03872 0.96768 1.26211 0.86349 0.59268 0.89147 2.00000 1.84784 1.93451 1.35439 1.99923 1.57650 1.90744 1.68449 1.99920 1.73047 1.99326 1.44531 1.99919 1.99205 1.90722 1.27315 1.99922 1.93219 1.69579 1.53481 1.21429 1.06513 0.87283 1.02007 1.20338 0.90579 0.91895 1.07968 1.21900 1.01756 0.91030 0.96681 1.21733 0.93083 0.98993 0.96635 1.18890 0.92551 0.91613 0.92962 1.23707 0.90440 0.92424 1.14802 1.75101 1.27476 0.99073 1.20686 1.77974 0.92969 1.26402 1.19776 1.77977 1.23041 0.96307 1.19731 1.75104 1.12108 1.14340 1.20679 1.22863 1.00730 0.85591 0.95795 1.67375 1.06309 1.32246 1.10756 0.72514 0.80237 0.79832 0.79951 0.79506 0.83412 0.83065 0.80862 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 738. 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 -0.51 -5.40 13.76 5.33 0.07 -5.33 16 2 C 0.59 5.89 7.65 -12.23 -0.09 5.80 16 3 N -0.65 -4.74 5.32 -10.66 -0.06 -4.80 16 4 C 0.21 1.27 6.29 -83.72 -0.53 0.74 16 5 C -0.11 -0.46 8.69 -39.39 -0.34 -0.80 16 6 C -0.04 -0.08 10.04 -39.61 -0.40 -0.48 16 7 C -0.13 -0.57 8.62 -39.54 -0.34 -0.91 16 8 C 0.40 3.17 4.82 -39.61 -0.19 2.98 16 9 F -0.14 -2.48 16.66 2.25 0.04 -2.44 16 10 F -0.17 -2.40 15.31 2.25 0.03 -2.36 16 11 F -0.17 -2.48 15.29 2.25 0.03 -2.45 16 12 F -0.17 -2.41 15.30 2.25 0.03 -2.38 16 13 F -0.16 -2.46 15.32 2.25 0.03 -2.42 16 14 C -0.15 -1.01 8.54 -39.39 -0.34 -1.34 16 15 C 0.03 0.36 6.75 -82.98 -0.56 -0.20 16 16 C -0.09 -1.17 9.61 -39.11 -0.38 -1.55 16 17 C -0.08 -1.20 9.83 -38.95 -0.38 -1.58 16 18 C 0.05 0.86 5.90 -104.72 -0.62 0.24 16 19 C 0.06 1.53 7.96 -155.66 -1.24 0.29 16 20 N -0.36 -9.55 12.25 32.21 0.39 -9.15 16 21 N -0.18 -5.17 13.44 60.35 0.81 -4.36 16 22 N -0.18 -5.15 13.44 60.35 0.81 -4.34 16 23 N -0.36 -9.48 12.20 32.21 0.39 -9.09 16 24 C 0.11 1.83 10.87 -17.18 -0.19 1.64 16 25 N -0.46 -6.08 9.52 -9.51 -0.09 -6.17 16 26 H 0.43 2.76 8.15 -40.82 -0.33 2.43 16 27 H 0.18 0.80 6.24 -52.49 -0.33 0.48 16 28 H 0.18 -0.30 8.06 -52.48 -0.42 -0.72 16 29 H 0.18 0.63 7.39 -52.49 -0.39 0.24 16 30 H 0.19 1.21 7.39 -52.48 -0.39 0.82 16 31 H 0.15 1.54 7.63 -52.49 -0.40 1.14 16 32 H 0.15 2.33 7.96 -52.49 -0.42 1.92 16 33 H 0.17 2.76 7.89 -52.49 -0.41 2.34 16 LS Contribution 324.10 15.07 4.88 4.88 Total: -1.00 -35.65 324.10 -1.29 -36.93 By element: Atomic # 1 Polarization: 11.73 SS G_CDS: -3.09 Total: 8.64 kcal Atomic # 6 Polarization: 10.42 SS G_CDS: -5.59 Total: 4.83 kcal Atomic # 7 Polarization: -40.17 SS G_CDS: 2.26 Total: -37.91 kcal Atomic # 8 Polarization: -5.40 SS G_CDS: 0.07 Total: -5.33 kcal Atomic # 9 Polarization: -12.23 SS G_CDS: 0.18 Total: -12.05 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -35.65 -1.29 -36.93 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. REAL300020017531.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 497.994 kcal (2) G-P(sol) polarization free energy of solvation -35.647 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 462.347 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.285 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.932 kcal (6) G-S(sol) free energy of system = (1) + (5) 461.062 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.44 seconds