Wall clock time and date at job start Tue Jan 14 2020 11:23:37 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 1.22026 * 1 3 3 O 1.22017 * 119.99826 * 2 1 4 4 C 1.49686 * 120.00222 * 180.02562 * 2 1 3 5 5 O 1.21318 * 119.99712 * 5.87371 * 4 2 1 6 6 N 1.34766 * 120.00205 * 185.87458 * 4 2 1 7 7 C 1.46968 * 120.59651 * 174.73142 * 6 4 2 8 8 C 1.53368 * 108.63375 * 235.24760 * 7 6 4 9 9 N 1.46965 * 108.63750 * 310.57073 * 8 7 6 10 10 C 1.34774 * 120.59638 * 235.20460 * 9 8 7 11 11 O 1.21586 * 120.00013 * 185.17376 * 10 9 8 12 12 N 1.34772 * 120.00290 * 5.17602 * 10 9 8 13 13 C 1.39175 * 120.00383 * 185.94141 * 12 10 9 14 14 C 1.35167 * 120.00958 * 25.11445 * 13 12 10 15 15 C 1.40116 * 122.28417 * 179.69683 * 14 13 12 16 16 C 1.34673 * 122.50413 * 0.27486 * 15 14 13 17 17 C 1.47646 * 120.35144 * 359.97438 * 16 15 14 18 18 C 1.48104 * 117.50140 * 0.02562 * 17 16 15 19 19 N 1.32254 * 116.67447 * 179.97438 * 18 17 16 20 Xx 1.67119 * 100.49804 * 359.97438 * 19 18 17 21 20 N 1.32732 * 125.96488 * 180.02562 * 17 16 15 22 21 C 1.46972 * 118.80876 * 55.47932 * 9 8 7 23 22 C 1.46965 * 120.59632 * 354.75182 * 6 4 2 24 23 H 1.09002 * 109.60821 * 115.50047 * 7 6 4 25 24 H 1.08996 * 109.74937 * 355.07503 * 7 6 4 26 25 H 1.09001 * 109.60803 * 190.83009 * 8 7 6 27 26 H 1.09000 * 109.75263 * 70.40283 * 8 7 6 28 27 H 0.97006 * 119.99735 * 5.94749 * 12 10 9 29 28 H 1.08005 * 118.85523 * 359.97177 * 14 13 12 30 29 H 1.08008 * 118.74825 * 180.25319 * 15 14 13 31 30 H 1.08000 * 119.82249 * 180.02562 * 16 15 14 32 31 H 1.09001 * 109.60693 * 64.26602 * 22 9 8 33 32 H 1.08996 * 109.60882 * 184.77617 * 22 9 8 34 33 H 1.09001 * 109.61317 * 244.50052 * 23 6 4 35 34 H 1.09001 * 109.60636 * 5.00889 * 23 6 4 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 1.2203 0.0000 0.0000 3 8 1.8303 1.0567 0.0000 4 6 1.9687 -1.2963 -0.0006 5 8 1.3669 -2.3441 -0.1086 6 7 3.3111 -1.2994 0.1189 7 6 4.0488 -2.5652 0.2357 8 6 4.9018 -2.5194 1.5094 9 7 5.6543 -1.2571 1.5256 10 6 6.9967 -1.2602 1.6460 11 8 7.5999 -0.2099 1.7529 12 7 7.6704 -2.4274 1.6479 13 6 9.0399 -2.4401 1.8956 14 6 9.6070 -1.4421 2.6094 15 6 10.9790 -1.4104 2.8921 16 6 11.8274 -2.3668 2.4688 17 6 11.3295 -3.5076 1.6748 18 6 9.8805 -3.5491 1.3714 19 7 9.4523 -4.5777 0.6588 20 7 12.0630 -4.5082 1.2030 21 6 4.9162 0.0089 1.4144 22 6 4.0636 -0.0371 0.1351 23 1 4.6947 -2.6936 -0.6329 24 1 3.3465 -3.3966 0.2954 25 1 5.5965 -3.3594 1.5148 26 1 4.2571 -2.5723 2.3867 27 1 7.2009 -3.2587 1.4764 28 1 8.9801 -0.6438 2.9784 29 1 11.3711 -0.5874 3.4713 30 1 12.8775 -2.2992 2.7122 31 1 4.2701 0.1332 2.2835 32 1 5.6202 0.8390 1.3571 33 1 4.7106 0.0145 -0.7406 34 1 3.3689 0.8029 0.1297 RHF calculation, no. of doubly occupied orbitals= 57 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) 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 REAL300013458630.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:23:37 Heat of formation + Delta-G solvation = 65.077012 kcal Electronic energy + Delta-G solvation = -26072.644507 eV Core-core repulsion = 21933.390039 eV Total energy + Delta-G solvation = -4139.254468 eV No. of doubly occupied orbitals = 57 Molecular weight (most abundant/longest-lived isotopes) = 302.107 amu Computer time = 3.49 seconds Orbital eigenvalues (eV) -41.29159 -39.56588 -38.79995 -37.17808 -36.40648 -35.55082 -34.53151 -34.01713 -32.63928 -32.08385 -31.02084 -29.06589 -27.47502 -25.81784 -24.30043 -23.50995 -22.18850 -21.47895 -20.96449 -19.64433 -19.11165 -17.76159 -17.27588 -16.46268 -16.00598 -15.90281 -15.61436 -15.51900 -15.19772 -14.96976 -14.50566 -14.20583 -14.11892 -13.93280 -13.49036 -13.41475 -13.32976 -13.17003 -12.76768 -12.33547 -12.21973 -11.98866 -11.78802 -11.61533 -11.27381 -11.19569 -10.96478 -10.44502 -10.25237 -10.08990 -9.17235 -8.36749 -8.20736 -8.17746 -7.92307 -7.88842 -7.20639 -2.05151 -0.61658 1.24242 1.58729 2.04399 2.66911 3.11338 3.18695 3.22913 3.47050 3.72414 3.99778 4.17231 4.61452 4.68694 4.77375 4.90999 5.07554 5.14242 5.33982 5.44008 5.47210 5.53415 5.56235 5.66049 5.76711 5.81940 5.85448 5.92559 5.96385 6.08130 6.16675 6.40494 6.48042 6.52871 6.83515 7.27469 7.41434 8.03789 8.09083 8.87695 9.86792 10.27091 Molecular weight = 302.11amu Principal moments of inertia in cm(-1) A = 0.032937 B = 0.003531 C = 0.003263 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 849.892272 B = 7926.957776 C = 8577.726811 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.631 6.631 2 C 0.502 3.498 3 O -0.645 6.645 4 C 0.457 3.543 5 O -0.546 6.546 6 N -0.600 5.600 7 C 0.086 3.914 8 C 0.096 3.904 9 N -0.613 5.613 10 C 0.707 3.293 11 O -0.561 6.561 12 N -0.668 5.668 13 C 0.243 3.757 14 C -0.161 4.161 15 C -0.002 4.002 16 C -0.129 4.129 17 C 0.195 3.805 18 C 0.143 3.857 19 N -0.380 5.380 20 N -0.288 5.288 21 C 0.116 3.884 22 C 0.026 3.974 23 H 0.062 0.938 24 H 0.099 0.901 25 H 0.077 0.923 26 H 0.083 0.917 27 H 0.413 0.587 28 H 0.172 0.828 29 H 0.153 0.847 30 H 0.164 0.836 31 H 0.076 0.924 32 H 0.103 0.897 33 H 0.050 0.950 34 H 0.199 0.801 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.309 -2.818 9.162 24.281 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 -0.540 6.540 2 C 0.333 3.667 3 O -0.561 6.561 4 C 0.244 3.756 5 O -0.423 6.423 6 N -0.339 5.339 7 C -0.039 4.039 8 C -0.028 4.028 9 N -0.349 5.349 10 C 0.410 3.590 11 O -0.438 6.438 12 N -0.314 5.314 13 C 0.137 3.863 14 C -0.189 4.189 15 C -0.026 4.026 16 C -0.155 4.155 17 C -0.034 4.034 18 C -0.091 4.091 19 N -0.137 5.137 20 N -0.046 5.046 21 C -0.006 4.006 22 C -0.095 4.095 23 H 0.080 0.920 24 H 0.118 0.882 25 H 0.095 0.905 26 H 0.101 0.899 27 H 0.252 0.748 28 H 0.189 0.811 29 H 0.171 0.829 30 H 0.181 0.819 31 H 0.094 0.906 32 H 0.121 0.879 33 H 0.069 0.931 34 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges 22.269 -4.611 7.748 24.026 hybrid contribution 0.203 -0.524 0.160 0.584 sum 22.472 -5.135 7.908 24.370 Atomic orbital electron populations 1.90788 1.15997 1.88575 1.58653 1.18002 0.86446 0.84496 0.77777 1.90044 1.69471 1.33483 1.63146 1.24723 0.81211 0.95524 0.74106 1.90494 1.68036 1.35152 1.48586 1.48394 1.06617 1.05914 1.72939 1.21846 0.95653 0.90567 0.95823 1.22147 0.95294 0.85026 1.00315 1.47552 1.03220 1.09257 1.74827 1.15701 0.82144 0.82917 0.78244 1.90882 1.66669 1.29732 1.56509 1.42766 1.05455 1.10659 1.72548 1.17588 0.81305 0.93525 0.93930 1.21067 0.96236 1.00872 1.00700 1.20928 0.92465 0.96156 0.93045 1.21647 0.99904 0.89115 1.04794 1.26568 0.90603 0.93610 0.92619 1.24670 0.87157 0.96645 1.00644 1.87874 1.21328 1.05482 0.99055 1.87980 0.94828 1.15947 1.05797 1.22352 0.94551 0.83847 0.99834 1.24289 0.98355 0.92235 0.94670 0.91978 0.88232 0.90453 0.89870 0.74771 0.81060 0.82917 0.81891 0.90587 0.87850 0.93120 0.78731 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 78. 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 -0.63 -21.58 17.84 -25.84 -0.46 -22.04 16 2 C 0.50 15.22 8.05 35.52 0.29 15.50 16 3 O -0.64 -18.95 13.91 -20.31 -0.28 -19.23 16 4 C 0.46 11.97 7.76 -11.48 -0.09 11.88 16 5 O -0.55 -15.37 16.37 -10.87 -0.18 -15.55 16 6 N -0.60 -12.35 2.95 -172.64 -0.51 -12.86 16 7 C 0.09 1.37 6.58 -3.60 -0.02 1.35 16 8 C 0.10 1.19 6.58 -3.60 -0.02 1.17 16 9 N -0.61 -8.26 2.94 -177.94 -0.52 -8.78 16 10 C 0.71 9.13 8.06 -86.93 -0.70 8.43 16 11 O -0.56 -8.14 12.93 5.29 0.07 -8.07 16 12 N -0.67 -7.16 5.24 -12.63 -0.07 -7.22 16 13 C 0.24 2.43 6.64 -81.29 -0.54 1.89 16 14 C -0.16 -1.30 8.58 -39.97 -0.34 -1.64 16 15 C 0.00 -0.01 9.83 -40.14 -0.39 -0.41 16 16 C -0.13 -0.70 10.27 -37.00 -0.38 -1.08 16 17 C 0.20 1.90 7.36 -79.59 -0.59 1.31 16 18 C 0.14 1.61 7.33 -79.31 -0.58 1.03 16 19 N -0.38 -5.22 18.96 35.14 0.67 -4.56 16 20 N -0.29 -3.44 19.05 34.97 0.67 -2.78 16 21 C 0.12 1.77 6.61 -3.36 -0.02 1.75 16 22 C 0.03 0.48 6.47 -3.37 -0.02 0.46 16 23 H 0.06 0.93 8.14 -51.93 -0.42 0.51 16 24 H 0.10 1.67 7.03 -51.93 -0.37 1.30 16 25 H 0.08 0.71 5.58 -51.93 -0.29 0.42 16 26 H 0.08 1.03 8.14 -51.93 -0.42 0.60 16 27 H 0.41 4.00 6.26 -40.82 -0.26 3.74 16 28 H 0.17 1.57 5.61 -52.48 -0.29 1.28 16 29 H 0.15 0.21 8.06 -52.48 -0.42 -0.22 16 30 H 0.16 0.41 8.06 -52.49 -0.42 -0.01 16 31 H 0.08 1.17 8.14 -51.93 -0.42 0.75 16 32 H 0.10 1.50 7.02 -51.93 -0.36 1.13 16 33 H 0.05 0.90 8.14 -51.93 -0.42 0.48 16 34 H 0.20 4.35 3.65 -57.30 -0.21 4.14 16 LS Contribution 294.14 15.07 4.43 4.43 Total: -1.00 -36.97 294.14 -3.92 -40.89 By element: Atomic # 1 Polarization: 18.44 SS G_CDS: -4.32 Total: 14.13 kcal Atomic # 6 Polarization: 45.06 SS G_CDS: -3.42 Total: 41.64 kcal Atomic # 7 Polarization: -36.44 SS G_CDS: 0.23 Total: -36.20 kcal Atomic # 8 Polarization: -64.03 SS G_CDS: -0.85 Total: -64.89 kcal Total LS contribution 4.43 Total: 4.43 kcal Total: -36.97 -3.92 -40.89 kcal The number of atoms in the molecule is 34 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. REAL300013458630.mol2 35 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 105.967 kcal (2) G-P(sol) polarization free energy of solvation -36.968 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 68.999 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.922 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.890 kcal (6) G-S(sol) free energy of system = (1) + (5) 65.077 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.50 seconds