Wall clock time and date at job start Mon Jan 13 2020 18:58:36 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 1.21568 * 1 3 3 C 1.47718 * 120.00523 * 2 1 4 4 C 1.39280 * 120.10851 * 222.42463 * 3 2 1 5 5 C 1.39146 * 119.75456 * 179.97438 * 4 3 2 6 Xx 1.57000 * 120.01356 * 179.97438 * 5 4 3 7 6 O 1.41999 * 119.99753 * 0.02562 * 6 5 4 8 7 O 1.41998 * 120.00107 * 179.97438 * 6 5 4 9 8 C 1.39619 * 119.97412 * 0.28001 * 5 4 3 10 9 C 1.37899 * 120.21478 * 359.41782 * 9 5 4 11 10 C 1.38484 * 120.24490 * 0.60200 * 10 9 5 12 11 F 1.35091 * 119.99103 * 179.69790 * 11 10 9 13 12 N 1.34783 * 119.99485 * 180.02562 * 2 1 3 14 13 C 1.46380 * 119.64037 * 184.89737 * 13 2 1 15 14 C 1.53240 * 109.48478 * 245.08443 * 14 13 2 16 15 S 1.81744 * 108.79930 * 302.34736 * 15 14 13 17 16 C 1.81741 * 102.30305 * 54.54223 * 16 15 14 18 17 C 1.46372 * 119.64742 * 4.62348 * 13 2 1 19 18 C 1.50704 * 109.47037 * 354.91196 * 18 13 2 20 19 N 1.32101 * 126.53694 * 80.49501 * 19 18 13 21 20 N 1.28942 * 107.64180 * 179.87454 * 20 19 18 22 21 N 1.28789 * 108.88783 * 0.39614 * 21 20 19 23 22 N 1.28936 * 108.89449 * 359.75428 * 22 21 20 24 23 H 1.07998 * 120.12223 * 0.02562 * 4 3 2 25 24 H 0.96699 * 113.99865 * 179.97438 * 7 6 5 26 25 H 0.96699 * 114.00150 * 0.02562 * 8 6 5 27 26 H 1.07997 * 119.89188 * 179.70289 * 9 5 4 28 27 H 1.07996 * 119.87709 * 180.30892 * 10 9 5 29 28 H 1.08995 * 109.47072 * 5.09440 * 14 13 2 30 29 H 1.08999 * 109.46744 * 125.08679 * 14 13 2 31 30 H 1.09003 * 109.58490 * 62.14258 * 15 14 13 32 31 H 1.09003 * 109.58125 * 182.41745 * 15 14 13 33 32 H 1.08991 * 109.58645 * 65.25461 * 17 16 15 34 33 H 1.09005 * 109.57941 * 185.52494 * 17 16 15 35 34 H 1.08994 * 109.47140 * 234.91974 * 18 13 2 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 1.2157 0.0000 0.0000 3 6 1.9544 1.2792 0.0000 4 6 3.0740 1.4395 -0.8128 5 6 3.7640 2.6478 -0.8074 6 8 5.4653 1.7710 -2.5531 7 8 5.7308 4.0682 -1.7155 8 6 3.3364 3.6916 0.0153 9 6 2.2241 3.5338 0.8150 10 6 1.5308 2.3350 0.8171 11 9 0.4454 2.1839 1.6070 12 7 1.8895 -1.1673 -0.0005 13 6 3.3492 -1.1606 0.1081 14 6 3.9605 -1.7098 -1.1853 15 16 3.3153 -3.3843 -1.4732 16 6 1.5178 -3.1198 -1.4276 17 6 1.1533 -2.4282 -0.1036 18 6 -0.3274 -2.1497 -0.0695 19 7 -1.0746 -1.7432 -1.0802 20 7 -2.2837 -1.6230 -0.6486 21 7 -2.3132 -1.9334 0.6009 22 7 -1.1243 -2.2598 0.9782 23 1 3.4048 0.6292 -1.4456 24 1 6.2498 1.9802 -3.0784 25 1 5.3580 4.7312 -1.1184 26 1 3.8758 4.6272 0.0220 27 1 1.8952 4.3465 1.4456 28 1 3.6969 -0.1403 0.2696 29 1 3.6539 -1.7854 0.9477 30 1 3.6883 -1.0648 -2.0208 31 1 5.0458 -1.7457 -1.0900 32 1 1.2199 -2.4897 -2.2655 33 1 1.0056 -4.0798 -1.4923 34 1 1.4207 -3.0744 0.7324 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300019781669.mol2 35 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 18:58:36 Heat of formation + Delta-G solvation = 169.113681 kcal Electronic energy + Delta-G solvation = -28297.688475 eV Core-core repulsion = 23932.132480 eV Total energy + Delta-G solvation = -4365.555995 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.078 amu Computer time = 3.60 seconds Orbital eigenvalues (eV) -49.40082 -41.21165 -40.48173 -38.81469 -36.42904 -33.48834 -32.46008 -32.22648 -31.62958 -30.78852 -30.33499 -29.97013 -28.39685 -25.06815 -23.96348 -23.49298 -22.61364 -20.62157 -20.43458 -18.99434 -18.26091 -17.44819 -17.17002 -16.34443 -16.25052 -15.68393 -15.37653 -15.27916 -14.79156 -14.63188 -14.55287 -14.18335 -14.15671 -13.97121 -13.82430 -13.63642 -13.24538 -13.09591 -12.93731 -12.42320 -12.17372 -11.82631 -11.63446 -11.09873 -10.80927 -10.54000 -10.25376 -10.08066 -9.87715 -9.81809 -9.62701 -9.22997 -8.78294 -8.68043 -8.14989 -8.04071 -7.64392 -7.13087 -5.76650 -2.27049 -0.11624 0.08914 1.72520 2.25438 2.49424 2.68288 2.94977 3.35770 3.63953 3.73798 3.98170 4.11430 4.50319 4.55412 4.58715 4.80818 4.81625 4.82949 4.93410 4.99242 5.10366 5.18489 5.25665 5.36237 5.36908 5.45011 5.61083 5.66316 5.78145 6.18069 6.54893 6.91989 7.23353 7.29035 7.60054 8.19177 8.26187 8.30114 8.83871 11.57751 Molecular weight = 325.08amu Principal moments of inertia in cm(-1) A = 0.012202 B = 0.006317 C = 0.004501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2294.163505 B = 4431.242438 C = 6219.807631 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.431 6.431 2 C 0.548 3.452 3 C -0.118 4.118 4 C -0.060 4.060 5 C 0.224 3.776 6 O -0.549 6.549 7 O -0.640 6.640 8 C -0.078 4.078 9 C -0.123 4.123 10 C 0.163 3.837 11 F -0.096 7.096 12 N -0.606 5.606 13 C 0.096 3.904 14 C -0.106 4.106 15 S -0.258 6.258 16 C -0.077 4.077 17 C 0.268 3.732 18 C 0.074 3.926 19 N -0.367 5.367 20 N -0.191 5.191 21 N -0.197 5.197 22 N -0.383 5.383 23 H 0.179 0.821 24 H 0.354 0.646 25 H 0.317 0.683 26 H 0.174 0.826 27 H 0.179 0.821 28 H 0.094 0.906 29 H 0.093 0.907 30 H 0.087 0.913 31 H 0.120 0.880 32 H 0.099 0.901 33 H 0.117 0.883 34 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.399 8.527 2.466 17.774 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 -0.297 6.297 2 C 0.330 3.670 3 C -0.123 4.123 4 C -0.078 4.078 5 C 0.207 3.793 6 O -0.382 6.382 7 O -0.459 6.459 8 C -0.096 4.096 9 C -0.142 4.142 10 C 0.142 3.858 11 F -0.073 7.073 12 N -0.342 5.342 13 C -0.029 4.029 14 C -0.256 4.256 15 S -0.031 6.031 16 C -0.226 4.226 17 C 0.161 3.839 18 C -0.208 4.208 19 N -0.234 5.234 20 N -0.182 5.182 21 N -0.188 5.188 22 N -0.249 5.249 23 H 0.196 0.804 24 H 0.191 0.809 25 H 0.150 0.850 26 H 0.192 0.808 27 H 0.196 0.804 28 H 0.111 0.889 29 H 0.111 0.889 30 H 0.106 0.894 31 H 0.138 0.862 32 H 0.117 0.883 33 H 0.135 0.865 34 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges 13.909 7.104 2.233 15.777 hybrid contribution 1.164 1.677 -0.291 2.063 sum 15.073 8.781 1.942 17.552 Atomic orbital electron populations 1.91180 1.11415 1.83960 1.43138 1.17758 0.87370 0.82348 0.79481 1.20493 0.95127 0.97545 0.99166 1.21595 0.90508 0.97518 0.98204 1.29288 0.71083 0.93250 0.85667 1.93439 1.50811 1.29463 1.64469 1.93990 1.53036 1.33809 1.65037 1.21656 0.95157 1.00041 0.92753 1.21182 0.94175 0.97665 1.01185 1.17962 0.84976 0.92941 0.89929 1.91713 1.49939 1.95699 1.69984 1.47859 1.06209 1.06029 1.74131 1.22097 0.79853 1.03289 0.97677 1.23902 1.04190 0.96858 1.00609 1.86748 1.07141 1.13750 1.95413 1.23963 0.91651 1.05644 1.01387 1.19012 0.86217 0.82576 0.96106 1.24169 0.95260 1.10280 0.91140 1.74463 0.99099 1.19848 1.30024 1.77831 1.13430 1.20882 1.06099 1.77853 1.14695 1.18726 1.07571 1.74522 0.98536 1.23634 1.28245 0.80443 0.80924 0.84995 0.80837 0.80414 0.88860 0.88856 0.89438 0.86227 0.88271 0.86532 0.88481 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.43 -10.84 11.64 5.31 0.06 -10.78 16 2 C 0.55 10.34 7.03 -12.38 -0.09 10.25 16 3 C -0.12 -1.60 5.05 -104.95 -0.53 -2.13 16 4 C -0.06 -0.67 7.03 -38.86 -0.27 -0.95 16 5 C 0.22 2.22 9.79 -38.73 -0.38 1.84 16 6 O -0.55 -8.07 17.23 -57.73 -0.99 -9.06 16 7 O -0.64 -9.47 17.83 -57.73 -1.03 -10.50 16 8 C -0.08 -0.49 9.62 -39.19 -0.38 -0.87 16 9 C -0.12 -0.85 10.00 -39.61 -0.40 -1.24 16 10 C 0.16 1.94 7.25 -38.81 -0.28 1.66 16 11 F -0.10 -1.49 16.31 2.25 0.04 -1.45 16 12 N -0.61 -10.18 2.78 -168.17 -0.47 -10.65 16 13 C 0.10 1.12 5.36 -3.98 -0.02 1.10 16 14 C -0.11 -1.20 6.22 37.28 0.23 -0.97 16 15 S -0.26 -3.60 22.29 -107.50 -2.40 -6.00 16 16 C -0.08 -1.33 5.82 37.55 0.22 -1.11 16 17 C 0.27 5.30 3.28 -68.76 -0.23 5.07 16 18 C 0.07 1.96 4.42 -156.73 -0.69 1.27 16 19 N -0.37 -10.75 10.54 32.44 0.34 -10.41 16 20 N -0.19 -6.08 13.37 60.35 0.81 -5.28 16 21 N -0.20 -6.31 13.47 60.35 0.81 -5.50 16 22 N -0.38 -11.45 12.24 32.44 0.40 -11.05 16 23 H 0.18 2.05 4.49 -52.49 -0.24 1.81 16 24 H 0.35 4.42 9.20 45.56 0.42 4.84 16 25 H 0.32 3.11 7.10 45.56 0.32 3.44 16 26 H 0.17 0.50 6.47 -52.49 -0.34 0.16 16 27 H 0.18 0.61 8.06 -52.49 -0.42 0.19 16 28 H 0.09 0.91 4.53 -51.93 -0.24 0.68 16 29 H 0.09 0.98 8.14 -51.93 -0.42 0.56 16 30 H 0.09 1.04 6.57 -51.93 -0.34 0.70 16 31 H 0.12 1.08 8.14 -51.93 -0.42 0.66 16 32 H 0.10 1.89 8.04 -51.93 -0.42 1.47 16 33 H 0.12 2.03 8.14 -51.93 -0.42 1.61 16 34 H 0.10 1.84 8.14 -51.93 -0.42 1.42 16 LS Contribution 305.61 15.07 4.61 4.61 Total: -1.00 -41.06 305.61 -3.58 -44.63 By element: Atomic # 1 Polarization: 20.46 SS G_CDS: -2.94 Total: 17.52 kcal Atomic # 6 Polarization: 16.72 SS G_CDS: -2.81 Total: 13.91 kcal Atomic # 7 Polarization: -44.78 SS G_CDS: 1.89 Total: -42.89 kcal Atomic # 8 Polarization: -28.37 SS G_CDS: -1.96 Total: -30.34 kcal Atomic # 9 Polarization: -1.49 SS G_CDS: 0.04 Total: -1.45 kcal Atomic # 16 Polarization: -3.60 SS G_CDS: -2.40 Total: -6.00 kcal Total LS contribution 4.61 Total: 4.61 kcal Total: -41.06 -3.58 -44.63 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. REAL300019781669.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 213.748 kcal (2) G-P(sol) polarization free energy of solvation -41.055 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 172.693 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.579 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.635 kcal (6) G-S(sol) free energy of system = (1) + (5) 169.114 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.60 seconds