Wall clock time and date at job start Fri Jan 17 2020 00:01:23 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= 0 * 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 1.21918 * 1 3 3 O 1.21925 * 120.00447 * 2 1 4 4 C 1.50699 * 120.00153 * 180.02562 * 2 1 3 5 5 N 1.46906 * 109.47108 * 329.99626 * 4 2 1 6 6 H 1.00903 * 109.46953 * 54.99139 * 5 4 2 7 7 H 1.00895 * 109.47496 * 175.00019 * 5 4 2 8 8 C 1.46904 * 109.46704 * 295.00287 * 5 4 2 9 9 C 1.50704 * 109.46658 * 179.97438 * 8 5 4 10 10 C 1.38367 * 119.87936 * 269.71735 * 9 8 5 11 11 C 1.37970 * 120.12092 * 179.76712 * 10 9 8 12 12 C 1.39383 * 119.88048 * 0.53447 * 11 10 9 13 Xx 1.57000 * 120.12572 * 179.70003 * 12 11 10 14 13 O 1.41995 * 120.00095 * 180.02562 * 13 12 11 15 14 O 1.42004 * 119.99595 * 0.02562 * 13 12 11 16 15 C 1.39398 * 119.75650 * 359.72192 * 12 11 10 17 16 C 1.37974 * 119.87184 * 0.02562 * 16 12 11 18 17 C 1.50696 * 109.47498 * 89.99391 * 4 2 1 19 18 C 1.38126 * 120.03077 * 264.95948 * 18 4 2 20 19 C 1.38290 * 120.05768 * 180.02562 * 19 18 4 21 20 C 1.38245 * 120.10982 * 0.02562 * 20 19 18 22 21 C 1.38164 * 120.05645 * 0.02562 * 21 20 19 23 22 C 1.38709 * 119.94688 * 359.97438 * 22 21 20 24 23 O 1.35895 * 120.05826 * 180.02562 * 23 22 21 25 24 C 1.42904 * 117.00013 * 359.97438 * 24 23 22 26 25 F 1.39900 * 109.46634 * 60.00342 * 25 24 23 27 26 F 1.39895 * 109.47334 * 180.02562 * 25 24 23 28 27 F 1.39898 * 109.47157 * 300.00659 * 25 24 23 29 28 H 1.08997 * 109.47306 * 209.99890 * 4 2 1 30 29 H 1.08996 * 109.46842 * 299.99203 * 8 5 4 31 30 H 1.08997 * 109.47255 * 59.99689 * 8 5 4 32 31 H 1.08007 * 119.93390 * 0.02910 * 10 9 8 33 32 H 1.08009 * 120.05942 * 180.23887 * 11 10 9 34 33 H 0.96703 * 114.00250 * 179.97438 * 14 13 12 35 34 H 0.96703 * 113.99864 * 179.97438 * 15 13 12 36 35 H 1.08001 * 120.06257 * 180.02562 * 16 12 11 37 36 H 1.08000 * 119.93239 * 179.97438 * 17 16 12 38 37 H 1.08005 * 119.97091 * 0.04260 * 19 18 4 39 38 H 1.07995 * 119.94278 * 180.27458 * 20 19 18 40 39 H 1.07997 * 119.96957 * 179.97438 * 21 20 19 41 40 H 1.08001 * 120.02528 * 179.97438 * 22 21 20 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 1.1788 -2.3292 0.6916 6 1 0.2659 -2.3914 0.2663 7 1 1.6448 -3.2213 0.6200 8 6 1.0355 -1.9637 2.1072 9 6 0.2206 -3.0140 2.8171 10 6 -1.1553 -2.8868 2.8891 11 6 -1.9067 -3.8478 3.5336 12 6 -1.2763 -4.9426 4.1225 13 8 -1.4801 -7.1500 5.4628 14 8 -3.5378 -5.9108 4.9341 15 6 0.1106 -5.0631 4.0515 16 6 0.8517 -4.0987 3.3999 17 6 2.2238 -1.7396 -1.4215 18 6 1.3569 -2.6204 -2.0385 19 6 1.5871 -3.0199 -3.3422 20 6 2.6852 -2.5396 -4.0312 21 6 3.5559 -1.6592 -3.4182 22 6 3.3273 -1.2569 -2.1106 23 8 4.1819 -0.3907 -1.5056 24 6 5.2961 0.0654 -2.2754 25 9 4.8338 0.7291 -3.4169 26 9 6.0671 0.9429 -1.5055 27 9 6.0785 -1.0296 -2.6575 28 1 2.9251 -1.1750 0.5133 29 1 2.0216 -1.8965 2.5666 30 1 0.5322 -1.0000 2.1844 31 1 -1.6423 -2.0357 2.4363 32 1 -2.9810 -3.7495 3.5859 33 1 -2.0846 -7.7686 5.8953 34 1 -3.9733 -6.6317 5.4094 35 1 0.6041 -5.9096 4.5056 36 1 1.9263 -4.1908 3.3446 37 1 0.4984 -2.9971 -1.5023 38 1 0.9057 -3.7052 -3.8243 39 1 2.8630 -2.8534 -5.0491 40 1 4.4138 -1.2846 -3.9568 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 No. of singly occupied orbitals= 1 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=0 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 REAL300018377469.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:01:23 Heat of formation + Delta-G solvation = -62.719997 kcal Electronic energy + Delta-G solvation = -34276.966821 eV Core-core repulsion = 28767.744846 eV Total energy + Delta-G solvation = -5509.221975 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 358.113 amu Computer time = 3.81 seconds Orbital eigenvalues (eV) -51.47682 -49.16465 -49.08089 -43.21273 -41.67601 -40.70407 -38.90704 -38.55282 -34.65151 -34.57331 -33.40961 -33.20693 -32.62298 -32.58235 -31.82544 -28.64978 -27.63201 -27.12747 -24.94270 -24.06499 -23.91907 -23.22423 -21.54118 -21.02472 -20.20314 -20.15302 -19.92722 -19.36810 -18.24576 -17.94108 -17.42056 -17.35598 -16.91171 -16.88266 -16.64744 -16.33841 -15.91069 -15.85745 -15.76832 -15.73017 -15.66617 -15.60440 -15.48989 -15.45002 -15.17661 -15.09337 -15.06626 -14.95180 -14.75354 -14.42604 -14.28006 -14.26307 -13.96831 -13.51684 -13.26032 -12.95293 -12.62629 -11.47593 -11.32476 -11.28167 -11.26002 -10.74581 -10.10787 -10.09309 -9.96142 -9.80768 -9.39854 -6.42299 -3.28994 -1.36788 -0.96391 -0.38156 -0.22515 0.30823 0.35375 1.33838 1.71760 1.80760 2.02991 2.19609 2.35992 2.48506 2.54000 2.67282 2.70422 2.83283 2.84821 2.90917 2.94403 3.17846 3.29831 3.39370 3.44819 3.58093 3.61976 3.65595 3.71641 3.82567 3.85839 3.87848 3.92332 3.99797 4.08844 4.31656 4.31892 4.41605 4.60754 4.77661 4.92674 4.99651 5.46010 6.33425 6.52113 8.15422 8.42252 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.662 6.662 2 C 0.498 3.502 3 O -0.617 6.617 4 C -0.003 4.003 5 N -0.486 5.486 6 H 0.429 0.571 7 H 0.412 0.588 8 C 0.047 3.953 9 C -0.144 4.144 10 C -0.044 4.044 11 C -0.106 4.106 12 C 0.328 3.672 13 O -0.653 6.653 14 O -0.646 6.646 15 C -0.109 4.109 16 C -0.054 4.054 17 C -0.109 4.109 18 C -0.095 4.095 19 C -0.123 4.123 20 C -0.066 4.066 21 C -0.182 4.182 22 C 0.139 3.861 23 O -0.296 6.296 24 C 0.605 3.395 25 F -0.161 7.161 26 F -0.125 7.125 27 F -0.167 7.167 28 H 0.145 0.855 29 H 0.142 0.858 30 H 0.156 0.844 31 H 0.179 0.821 32 H 0.180 0.820 33 H 0.341 0.659 34 H 0.342 0.658 35 H 0.179 0.821 36 H 0.171 0.829 37 H 0.130 0.870 38 H 0.140 0.860 39 H 0.141 0.859 40 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.776 -9.497 -0.527 10.233 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 -0.578 6.578 2 C 0.326 3.674 3 O -0.525 6.525 4 C -0.109 4.109 5 N 0.022 4.978 6 H 0.265 0.735 7 H 0.243 0.757 8 C -0.075 4.075 9 C -0.145 4.145 10 C -0.062 4.062 11 C -0.124 4.124 12 C 0.316 3.684 13 O -0.483 6.483 14 O -0.475 6.475 15 C -0.127 4.127 16 C -0.072 4.072 17 C -0.110 4.110 18 C -0.113 4.113 19 C -0.141 4.141 20 C -0.084 4.084 21 C -0.200 4.200 22 C 0.095 3.905 23 O -0.215 6.215 24 C 0.515 3.485 25 F -0.143 7.143 26 F -0.106 7.106 27 F -0.149 7.149 28 H 0.163 0.837 29 H 0.160 0.840 30 H 0.174 0.826 31 H 0.196 0.804 32 H 0.197 0.803 33 H 0.177 0.823 34 H 0.178 0.822 35 H 0.196 0.804 36 H 0.188 0.812 37 H 0.147 0.853 38 H 0.158 0.842 39 H 0.159 0.841 40 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges 4.527 -7.659 -0.915 8.944 hybrid contribution -0.864 -2.058 0.665 2.329 sum 3.664 -9.717 -0.250 10.387 Atomic orbital electron populations 1.90857 1.15731 1.88239 1.62927 1.17846 0.86479 0.84305 0.78809 1.90937 1.73083 1.29727 1.58766 1.24355 1.00854 0.94321 0.91337 1.44187 1.20648 1.17522 1.15488 0.73518 0.75702 1.22449 1.05998 1.01433 0.77605 1.20048 0.94467 0.96687 1.03255 1.21431 0.91883 0.97172 0.95728 1.21750 1.05540 0.89255 0.95844 1.28981 0.79241 0.71957 0.88243 1.93445 1.28878 1.46007 1.79927 1.93453 1.29436 1.44920 1.79706 1.21654 0.89289 1.01998 0.99715 1.21210 1.00792 0.90327 0.94913 1.18523 0.95420 1.02099 0.95000 1.20649 0.97077 0.97215 0.96352 1.21177 0.98086 1.00868 0.93935 1.21146 0.92886 0.94074 1.00314 1.21676 1.03189 1.01873 0.93286 1.18185 0.89407 0.90695 0.92232 1.86530 1.34540 1.59935 1.40494 1.19329 0.78165 0.75849 0.75185 1.93328 1.88438 1.81290 1.51202 1.93347 1.73246 1.68118 1.75863 1.93304 1.75784 1.54786 1.91008 0.83742 0.83978 0.82588 0.80387 0.80269 0.82275 0.82185 0.80430 0.81197 0.85260 0.84217 0.84078 0.84013 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -0.66 -5.05 16.46 -20.22 -0.33 -5.38 16 2 C 0.50 2.77 6.09 36.00 0.22 2.99 16 3 O -0.62 -7.46 18.00 -20.23 -0.36 -7.82 16 4 C 0.00 0.01 2.24 -70.02 -0.16 -0.15 16 5 N -0.49 5.41 1.06 -110.45 -0.12 5.29 16 6 H 0.43 -4.85 6.42 -39.29 -0.25 -5.10 16 7 H 0.41 -6.56 8.45 -39.29 -0.33 -6.90 16 8 C 0.05 -0.53 5.21 -4.97 -0.03 -0.56 16 9 C -0.14 1.61 5.36 -104.52 -0.56 1.05 16 10 C -0.04 0.41 9.68 -39.63 -0.38 0.02 16 11 C -0.11 0.64 9.75 -39.25 -0.38 0.26 16 12 C 0.33 -1.13 9.80 -38.72 -0.38 -1.51 16 13 O -0.65 -3.12 17.25 -57.73 -1.00 -4.12 16 14 O -0.65 -3.24 17.25 -57.73 -1.00 -4.24 16 15 C -0.11 0.77 9.75 -39.25 -0.38 0.39 16 16 C -0.05 0.61 9.68 -39.63 -0.38 0.23 16 17 C -0.11 0.27 4.96 -104.47 -0.52 -0.24 16 18 C -0.09 0.48 9.16 -39.60 -0.36 0.11 16 19 C -0.12 0.53 10.04 -39.56 -0.40 0.13 16 20 C -0.07 0.20 10.04 -39.61 -0.40 -0.20 16 21 C -0.18 0.18 8.26 -39.43 -0.33 -0.15 16 22 C 0.14 0.01 6.46 -39.21 -0.25 -0.24 16 23 O -0.30 -0.52 9.51 -19.41 -0.18 -0.71 16 24 C 0.61 0.77 3.42 101.05 0.35 1.12 16 25 F -0.16 -0.34 15.56 2.25 0.04 -0.31 16 26 F -0.12 -0.26 17.53 2.25 0.04 -0.22 16 27 F -0.17 0.03 15.56 2.25 0.04 0.07 16 28 H 0.14 -0.70 7.64 -51.93 -0.40 -1.09 16 29 H 0.14 -1.93 8.05 -51.93 -0.42 -2.35 16 30 H 0.16 -1.22 6.67 -51.93 -0.35 -1.57 16 31 H 0.18 -1.80 8.06 -52.48 -0.42 -2.23 16 32 H 0.18 -0.92 7.77 -52.48 -0.41 -1.33 16 33 H 0.34 0.88 8.90 45.56 0.41 1.28 16 34 H 0.34 0.92 8.90 45.56 0.41 1.32 16 35 H 0.18 -1.14 7.77 -52.49 -0.41 -1.55 16 36 H 0.17 -2.49 8.06 -52.49 -0.42 -2.92 16 37 H 0.13 -1.18 6.41 -52.48 -0.34 -1.51 16 38 H 0.14 -0.90 8.06 -52.49 -0.42 -1.32 16 39 H 0.14 -0.69 8.06 -52.49 -0.42 -1.11 16 40 H 0.14 -0.17 5.10 -52.49 -0.27 -0.44 16 LS Contribution 362.41 15.07 5.46 5.46 Total: 0.00 -29.73 362.41 -5.81 -35.54 By element: Atomic # 1 Polarization: -22.77 SS G_CDS: -4.05 Total: -26.81 kcal Atomic # 6 Polarization: 7.59 SS G_CDS: -4.34 Total: 3.25 kcal Atomic # 7 Polarization: 5.41 SS G_CDS: -0.12 Total: 5.29 kcal Atomic # 8 Polarization: -19.40 SS G_CDS: -2.87 Total: -22.27 kcal Atomic # 9 Polarization: -0.57 SS G_CDS: 0.11 Total: -0.46 kcal Total LS contribution 5.46 Total: 5.46 kcal Total: -29.73 -5.81 -35.54 kcal The number of atoms in the molecule is 40 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. REAL300018377469.mol2 41 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 -27.180 kcal (2) G-P(sol) polarization free energy of solvation -29.731 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -56.910 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.810 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -35.540 kcal (6) G-S(sol) free energy of system = (1) + (5) -62.720 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.81 seconds