Wall clock time and date at job start Mon Jan 13 2020 18:56:10 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 1.46500 * 1 3 3 C 1.46496 * 120.00114 * 2 1 4 4 C 1.50700 * 109.47430 * 89.99847 * 3 2 1 5 5 C 1.38214 * 119.99992 * 270.27604 * 4 3 2 6 6 C 1.38254 * 120.00079 * 179.97438 * 5 4 3 7 7 C 1.38218 * 119.99794 * 359.97438 * 6 5 4 8 8 C 1.38254 * 119.99978 * 359.97316 * 7 6 5 9 Xx 1.81002 * 119.99801 * 179.97438 * 8 7 6 10 9 F 7.25613 * 136.05938 * 81.64598 * 2 1 3 11 10 F 1.61001 * 89.99974 * 314.99823 * 9 8 7 12 11 F 1.61000 * 90.00329 * 135.00002 * 9 8 7 13 12 F 1.60994 * 90.00228 * 44.99956 * 9 8 7 14 13 F 1.61007 * 89.99912 * 224.99917 * 9 8 7 15 14 C 1.38217 * 120.00313 * 359.81711 * 8 7 6 16 15 C 1.34780 * 119.99915 * 179.97438 * 2 1 3 17 16 O 1.21521 * 119.99883 * 185.48053 * 16 2 1 18 17 C 1.48160 * 120.00043 * 5.47952 * 16 2 1 19 18 C 1.39228 * 119.65127 * 186.53944 * 18 16 2 20 19 C 1.39883 * 118.89705 * 179.97438 * 19 18 16 21 20 C 1.47910 * 120.90654 * 180.02562 * 20 19 18 22 21 O 1.22238 * 119.99817 * 0.02562 * 21 20 19 23 22 O 1.22235 * 120.00238 * 180.02562 * 21 20 19 24 23 C 1.39877 * 118.19426 * 0.02562 * 20 19 18 25 24 C 1.38565 * 119.17001 * 359.97438 * 24 20 19 26 25 N 1.31419 * 121.04858 * 359.73620 * 25 24 20 27 26 H 1.09001 * 109.47013 * 95.35254 * 1 2 3 28 27 H 1.09003 * 109.47099 * 215.34996 * 1 2 3 29 28 H 1.09000 * 109.47151 * 335.35081 * 1 2 3 30 29 H 1.09009 * 109.47089 * 210.00119 * 3 2 1 31 30 H 1.09002 * 109.46955 * 329.99974 * 3 2 1 32 31 H 1.08003 * 119.99484 * 359.97438 * 5 4 3 33 32 H 1.07996 * 120.00078 * 179.97438 * 6 5 4 34 33 H 1.07999 * 119.99850 * 179.97438 * 7 6 5 35 34 H 1.07996 * 120.00164 * 180.02562 * 15 8 7 36 35 H 1.08003 * 120.54962 * 359.96419 * 19 18 16 37 36 H 1.07998 * 120.41521 * 179.97438 * 24 20 19 38 37 H 1.07998 * 119.47867 * 180.02562 * 25 24 20 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 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7038 1.4208 5 6 1.5246 2.4971 2.0742 6 6 1.7547 2.8959 3.3778 7 6 2.9088 2.5007 4.0278 8 6 3.8326 1.7063 3.3746 9 9 6.6898 0.7315 4.9817 10 9 5.5472 2.6888 4.7757 11 9 5.1413 -0.3101 3.6754 12 9 4.4822 0.8254 5.5357 13 9 6.2063 1.5534 2.9154 14 6 3.6005 1.3040 2.0728 15 6 2.1389 -1.1672 0.0005 16 8 3.3499 -1.1696 0.1010 17 6 1.4032 -2.4475 -0.1214 18 6 2.0884 -3.6515 0.0167 19 6 1.3781 -4.8509 -0.1008 20 6 2.0613 -6.1553 0.0386 21 8 3.2628 -6.1953 0.2601 22 8 1.4245 -7.1933 -0.0677 23 6 0.0040 -4.7831 -0.3538 24 6 -0.5995 -3.5419 -0.4774 25 7 0.0972 -2.4343 -0.3555 26 1 -0.3633 -0.0959 -1.0232 27 1 -0.3633 -0.8382 0.5946 28 1 -0.3633 0.9340 0.4286 29 1 3.1500 1.1383 -0.5139 30 1 1.6084 2.0283 -0.5139 31 1 0.6227 2.8055 1.5663 32 1 1.0329 3.5161 3.8883 33 1 3.0888 2.8125 5.0460 34 1 4.3220 0.6831 1.5626 35 1 3.1507 -3.6594 0.2112 36 1 -0.5791 -5.6868 -0.4516 37 1 -1.6602 -3.4838 -0.6723 RHF calculation, no. of doubly occupied orbitals= 68 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. 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 REAL300005947748.mol2 38 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 18:56:10 Heat of formation + Delta-G solvation = 298.806382 kcal Electronic energy + Delta-G solvation = -34897.757818 eV Core-core repulsion = 29037.243325 eV Total energy + Delta-G solvation = -5860.514493 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 9.08 seconds Orbital eigenvalues (eV) -44.22616 -44.00511 -42.45933 -42.16126 -41.45968 -40.96881 -40.17202 -38.81960 -36.98062 -36.02472 -33.06604 -32.60749 -31.85751 -31.57761 -30.89291 -27.93289 -26.56845 -24.18406 -23.48027 -23.25550 -22.14572 -20.55343 -18.63348 -17.74386 -17.05144 -16.70369 -16.27376 -16.16599 -15.78148 -15.32095 -15.17708 -14.78937 -14.58709 -14.53686 -14.32065 -14.24274 -14.04943 -13.95356 -13.73572 -13.54114 -13.50817 -13.30543 -13.03169 -12.91663 -12.83544 -12.74280 -12.68587 -12.62287 -12.28820 -12.21020 -12.17229 -12.04397 -11.88585 -11.55751 -11.38909 -11.29930 -10.42149 -10.24465 -10.10169 -10.02589 -9.69459 -9.23856 -9.14298 -8.99722 -8.76148 -7.95332 -7.80477 -7.61647 -4.46976 -3.22714 -2.30182 -0.04640 0.08623 0.99165 1.56726 2.33379 2.77863 2.87864 3.47079 3.63440 3.87570 4.04643 4.08221 4.11232 4.17795 4.43022 4.67020 4.85809 4.93967 4.97866 5.08621 5.16408 5.22333 5.36373 5.41328 5.45444 5.55739 5.57648 5.76365 5.76822 5.79190 5.96840 6.20120 6.25243 6.55352 6.89661 7.05589 7.10574 7.82723 8.14331 10.16099 10.56300 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.010907 B = 0.003305 C = 0.002759 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2566.535122 B = 8470.682735 C =10146.071764 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.090 3.910 2 N -0.606 5.606 3 C 0.155 3.845 4 C -0.057 4.057 5 C -0.086 4.086 6 C -0.078 4.078 7 C -0.101 4.101 8 C 0.310 3.690 9 F -0.129 7.129 10 F -0.346 7.346 11 F 0.010 6.990 12 F -0.021 7.021 13 F -0.230 7.230 14 C -0.086 4.086 15 C 0.581 3.419 16 O -0.525 6.525 17 C 0.041 3.959 18 C -0.067 4.067 19 C -0.099 4.099 20 C 0.521 3.479 21 O -0.671 6.671 22 O -0.676 6.676 23 C -0.109 4.109 24 C 0.071 3.929 25 N -0.462 5.462 26 H 0.063 0.937 27 H 0.099 0.901 28 H 0.053 0.947 29 H 0.105 0.895 30 H 0.109 0.891 31 H 0.161 0.839 32 H 0.172 0.828 33 H 0.174 0.826 34 H 0.183 0.817 35 H 0.150 0.850 36 H 0.144 0.856 37 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.311 25.815 2.073 28.675 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 -0.052 4.052 2 N -0.339 5.339 3 C 0.032 3.968 4 C -0.059 4.059 5 C -0.105 4.105 6 C -0.096 4.096 7 C -0.119 4.119 8 C 0.301 3.699 9 F -0.129 7.129 10 F -0.341 7.341 11 F 0.012 6.988 12 F -0.020 7.020 13 F -0.227 7.227 14 C -0.104 4.104 15 C 0.369 3.631 16 O -0.400 6.400 17 C -0.096 4.096 18 C -0.088 4.088 19 C -0.109 4.109 20 C 0.354 3.646 21 O -0.586 6.586 22 O -0.591 6.591 23 C -0.129 4.129 24 C -0.088 4.088 25 N -0.176 5.176 26 H 0.082 0.918 27 H 0.117 0.883 28 H 0.072 0.928 29 H 0.124 0.876 30 H 0.127 0.873 31 H 0.179 0.821 32 H 0.189 0.811 33 H 0.191 0.809 34 H 0.200 0.800 35 H 0.167 0.833 36 H 0.162 0.838 37 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges -11.820 26.254 2.069 28.866 hybrid contribution 1.244 -0.782 0.700 1.627 sum -10.576 25.471 2.768 27.718 Atomic orbital electron populations 1.22205 0.77255 1.02288 1.03477 1.47751 1.08157 1.04139 1.73832 1.20498 1.00288 0.86483 0.89541 1.20579 0.90628 0.96729 0.97970 1.21695 0.99116 0.95060 0.94590 1.21409 0.94017 0.99768 0.94389 1.21903 0.90798 0.94985 1.04246 1.27244 0.54698 1.01961 0.85963 1.99969 1.87811 1.58827 1.66307 1.99930 1.80461 1.95786 1.57923 1.99942 1.91670 1.63102 1.44092 1.99938 1.80882 1.81364 1.39837 1.99912 1.94972 1.99567 1.28240 1.21804 0.99205 1.00328 0.89055 1.18142 0.86424 0.82950 0.75537 1.90786 1.13394 1.86716 1.49124 1.20660 0.90805 0.92820 1.05275 1.22445 1.02407 0.90550 0.93385 1.23563 0.94497 1.00345 0.92509 1.16646 0.85890 0.84151 0.77875 1.90773 1.18607 1.89587 1.59597 1.90742 1.71404 1.34863 1.62134 1.22749 0.95576 0.99283 0.95322 1.22690 0.99856 0.87733 0.98517 1.67636 1.06608 1.31551 1.11799 0.91789 0.88299 0.92793 0.87631 0.87288 0.82139 0.81110 0.80870 0.80033 0.83254 0.83845 0.82441 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 148. 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 0.09 0.67 9.11 59.85 0.55 1.22 16 2 N -0.61 -6.00 2.86 -183.95 -0.53 -6.53 16 3 C 0.15 1.01 5.46 -5.20 -0.03 0.99 16 4 C -0.06 -0.37 5.46 -104.62 -0.57 -0.94 16 5 C -0.09 -0.26 9.70 -39.58 -0.38 -0.64 16 6 C -0.08 -0.23 10.05 -39.58 -0.40 -0.62 16 7 C -0.10 -0.68 8.62 -39.58 -0.34 -1.02 16 8 C 0.31 3.38 4.82 -39.58 -0.19 3.19 16 9 F -0.13 -2.64 16.66 2.25 0.04 -2.60 16 10 F -0.35 -6.45 15.31 2.25 0.03 -6.41 16 11 F 0.01 0.17 15.31 2.25 0.03 0.21 16 12 F -0.02 -0.31 15.32 2.25 0.03 -0.28 16 13 F -0.23 -4.38 15.31 2.25 0.03 -4.35 16 14 C -0.09 -0.85 8.12 -39.58 -0.32 -1.18 16 15 C 0.58 8.85 7.64 -12.18 -0.09 8.76 16 16 O -0.53 -9.37 15.14 5.35 0.08 -9.29 16 17 C 0.04 0.72 6.57 -83.05 -0.55 0.17 16 18 C -0.07 -1.48 9.20 -38.60 -0.36 -1.84 16 19 C -0.10 -2.43 5.90 -104.71 -0.62 -3.05 16 20 C 0.52 16.53 8.03 34.69 0.28 16.80 16 21 O -0.67 -23.38 17.34 -20.49 -0.36 -23.74 16 22 O -0.68 -22.91 17.34 -20.49 -0.36 -23.26 16 23 C -0.11 -2.14 9.69 -38.85 -0.38 -2.51 16 24 C 0.07 1.07 11.17 -17.61 -0.20 0.87 16 25 N -0.46 -6.91 6.13 -9.85 -0.06 -6.97 16 26 H 0.06 0.49 8.00 -51.93 -0.42 0.07 16 27 H 0.10 0.95 5.77 -51.93 -0.30 0.65 16 28 H 0.05 0.20 8.03 -51.93 -0.42 -0.22 16 29 H 0.11 0.83 7.45 -51.92 -0.39 0.44 16 30 H 0.11 0.28 8.02 -51.93 -0.42 -0.13 16 31 H 0.16 -0.08 8.06 -52.48 -0.42 -0.50 16 32 H 0.17 -0.13 8.06 -52.49 -0.42 -0.55 16 33 H 0.17 1.07 7.40 -52.49 -0.39 0.68 16 34 H 0.18 2.24 6.71 -52.49 -0.35 1.89 16 35 H 0.15 3.59 7.34 -52.48 -0.39 3.21 16 36 H 0.14 2.75 7.73 -52.49 -0.41 2.34 16 37 H 0.16 1.64 8.06 -52.49 -0.42 1.22 16 LS Contribution 346.90 15.07 5.23 5.23 Total: -1.00 -44.56 346.90 -4.14 -48.70 By element: Atomic # 1 Polarization: 13.83 SS G_CDS: -4.74 Total: 9.09 kcal Atomic # 6 Polarization: 23.80 SS G_CDS: -3.60 Total: 20.20 kcal Atomic # 7 Polarization: -12.91 SS G_CDS: -0.59 Total: -13.49 kcal Atomic # 8 Polarization: -55.66 SS G_CDS: -0.63 Total: -56.29 kcal Atomic # 9 Polarization: -13.61 SS G_CDS: 0.18 Total: -13.44 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -44.56 -4.14 -48.70 kcal The number of atoms in the molecule is 37 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. REAL300005947748.mol2 38 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 347.511 kcal (2) G-P(sol) polarization free energy of solvation -44.561 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 302.950 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.144 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.705 kcal (6) G-S(sol) free energy of system = (1) + (5) 298.806 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.08 seconds