Wall clock time and date at job start Thu Jan 16 2020 23:43:14 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 1.21924 * 119.99728 * 2 1 4 4 C 1.50694 * 120.00127 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47010 * 150.00181 * 4 2 1 6 6 H 1.00904 * 109.47047 * 174.99945 * 5 4 2 7 7 H 1.00897 * 109.47196 * 54.99734 * 5 4 2 8 8 C 1.46902 * 109.47071 * 294.99666 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50699 * 109.47238 * 269.99673 * 4 2 1 19 18 C 1.38166 * 120.00274 * 264.73172 * 18 4 2 20 19 C 1.38471 * 119.99668 * 179.71853 * 19 18 4 21 20 F 1.35105 * 119.99640 * 180.29576 * 20 19 18 22 21 C 1.38428 * 120.00186 * 0.57485 * 20 19 18 23 22 C 1.38205 * 119.99866 * 359.70026 * 22 20 19 24 23 C 1.38420 * 120.00030 * 0.02562 * 23 22 20 25 24 F 1.35103 * 120.00285 * 180.02562 * 24 23 22 26 25 H 1.08995 * 109.47841 * 30.00129 * 4 2 1 27 26 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 28 27 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 29 28 H 1.08005 * 119.93680 * 359.97438 * 10 9 8 30 29 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 31 30 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 32 31 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 33 32 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 34 33 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 35 34 H 1.07999 * 119.99882 * 359.97438 * 19 18 4 36 35 H 1.08007 * 119.99840 * 179.67853 * 22 20 19 37 36 H 1.07998 * 119.99703 * 179.97438 * 23 22 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 7 3.2563 -1.1290 -0.6930 6 1 3.7960 -1.9787 -0.6222 7 1 3.7668 -0.3699 -0.2673 8 6 3.0111 -0.8213 -2.1083 9 6 4.3278 -0.6401 -2.8185 10 6 4.9519 -1.7287 -3.4018 11 6 6.1573 -1.5684 -4.0537 12 6 6.7466 -0.3072 -4.1236 13 8 8.7609 -1.2337 -5.4634 14 8 8.7162 1.1677 -4.9335 15 6 6.1164 0.7849 -3.5292 16 6 4.9088 0.6140 -2.8840 17 6 2.2239 -1.7407 1.4200 18 6 3.4228 -1.4343 2.0348 19 6 3.6512 -1.8296 3.3421 20 9 4.8211 -1.5249 3.9453 21 6 2.6833 -2.5420 4.0290 22 6 1.4864 -2.8534 3.4121 23 6 1.2557 -2.4533 2.1072 24 9 0.0855 -2.7572 1.5042 25 1 1.3838 -2.0645 -0.5147 26 1 2.4281 0.0966 -2.1848 27 1 2.4596 -1.6413 -2.5681 28 1 4.4945 -2.7055 -3.3466 29 1 6.6437 -2.4188 -4.5082 30 1 9.5995 -1.0195 -5.8944 31 1 9.5586 1.1845 -5.4081 32 1 6.5706 1.7635 -3.5768 33 1 4.4177 1.4601 -2.4263 34 1 4.1799 -0.8830 1.4972 35 1 2.8636 -2.8548 5.0470 36 1 0.7314 -3.4095 3.9479 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). 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 REAL300018286298.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:43:14 Heat of formation + Delta-G solvation = 37.645487 kcal Electronic energy + Delta-G solvation = -27003.436170 eV Core-core repulsion = 22442.240156 eV Total energy + Delta-G solvation = -4561.196015 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.107 amu Computer time = 6.09 seconds Orbital eigenvalues (eV) -50.25879 -50.14072 -43.15425 -41.28617 -39.76512 -38.67001 -34.75317 -34.64231 -33.42353 -33.22047 -32.68438 -32.63217 -31.61757 -28.77714 -27.67872 -24.96377 -24.47368 -24.02587 -23.21934 -21.63563 -20.03837 -19.98486 -18.81850 -18.77312 -18.33709 -17.63683 -17.43644 -17.24633 -17.15073 -16.88276 -16.60560 -16.29099 -15.94045 -15.73928 -15.71543 -15.62648 -15.47268 -15.14607 -15.07378 -14.87013 -14.68124 -14.32721 -14.30525 -13.93562 -13.78950 -13.33052 -13.27365 -12.58346 -11.48928 -11.33727 -11.29262 -11.27265 -10.95373 -10.13058 -10.10051 -10.04233 -9.90640 -9.52117 -6.42973 -3.29999 -1.38902 -0.97721 -0.62634 -0.48783 0.23111 1.31820 1.73762 1.78990 2.04498 2.28762 2.37872 2.49303 2.61327 2.68482 2.77462 2.80257 2.84940 2.89797 3.09601 3.23337 3.35401 3.43399 3.53077 3.59820 3.62969 3.72567 3.79687 3.81167 3.86271 4.01727 4.06843 4.30669 4.38722 4.40216 4.45271 4.56731 4.65396 5.28522 6.32735 6.51448 8.05263 8.30818 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.616 6.616 2 C 0.496 3.504 3 O -0.658 6.658 4 C -0.005 4.005 5 N -0.486 5.486 6 H 0.413 0.587 7 H 0.430 0.570 8 C 0.047 3.953 9 C -0.145 4.145 10 C -0.054 4.054 11 C -0.109 4.109 12 C 0.328 3.672 13 O -0.653 6.653 14 O -0.645 6.645 15 C -0.106 4.106 16 C -0.044 4.044 17 C -0.110 4.110 18 C -0.139 4.139 19 C 0.106 3.894 20 F -0.127 7.127 21 C -0.113 4.113 22 C -0.113 4.113 23 C 0.125 3.875 24 F -0.114 7.114 25 H 0.149 0.851 26 H 0.157 0.843 27 H 0.143 0.857 28 H 0.171 0.829 29 H 0.179 0.821 30 H 0.341 0.659 31 H 0.342 0.658 32 H 0.180 0.820 33 H 0.179 0.821 34 H 0.138 0.862 35 H 0.155 0.845 36 H 0.157 0.843 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.161 -8.804 -0.191 9.740 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 -0.524 6.524 2 C 0.324 3.676 3 O -0.572 6.572 4 C -0.111 4.111 5 N 0.021 4.979 6 H 0.244 0.756 7 H 0.266 0.734 8 C -0.075 4.075 9 C -0.146 4.146 10 C -0.072 4.072 11 C -0.127 4.127 12 C 0.316 3.684 13 O -0.482 6.482 14 O -0.474 6.474 15 C -0.124 4.124 16 C -0.062 4.062 17 C -0.112 4.112 18 C -0.158 4.158 19 C 0.086 3.914 20 F -0.105 7.105 21 C -0.132 4.132 22 C -0.131 4.131 23 C 0.104 3.896 24 F -0.092 7.092 25 H 0.167 0.833 26 H 0.175 0.825 27 H 0.161 0.839 28 H 0.188 0.812 29 H 0.196 0.804 30 H 0.177 0.823 31 H 0.178 0.822 32 H 0.197 0.803 33 H 0.196 0.804 34 H 0.156 0.844 35 H 0.172 0.828 36 H 0.175 0.825 Dipole moment (debyes) X Y Z Total from point charges 2.302 -8.551 0.359 8.863 hybrid contribution 2.546 -0.060 -0.857 2.687 sum 4.848 -8.611 -0.498 9.894 Atomic orbital electron populations 1.90953 1.15430 1.87215 1.58829 1.17862 0.87047 0.83727 0.78958 1.90875 1.73035 1.30653 1.62678 1.24399 0.83322 1.12591 0.90823 1.44175 1.18193 1.19902 1.15640 0.75573 0.73440 1.22464 0.96590 1.11001 0.77412 1.20027 0.96570 0.94598 1.03360 1.21208 0.91011 1.00091 0.94929 1.21652 0.93755 0.97554 0.99693 1.28989 0.58661 0.92562 0.88220 1.93443 1.41773 1.32940 1.80038 1.93454 1.41807 1.32409 1.79733 1.21751 0.93079 1.01807 0.95731 1.21430 0.90776 0.98282 0.95756 1.19088 0.95106 1.01505 0.95470 1.20540 0.97508 1.02663 0.95087 1.17431 0.83274 0.99507 0.91186 1.91587 1.44776 1.91126 1.83041 1.21207 0.92265 0.98099 1.01654 1.21168 0.98350 1.00765 0.92848 1.17269 0.82439 0.97928 0.91930 1.91635 1.44161 1.90587 1.82827 0.83341 0.82538 0.83868 0.81190 0.80406 0.82252 0.82154 0.80253 0.80401 0.84423 0.82762 0.82508 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 110. 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 -0.62 -7.20 18.00 -20.22 -0.36 -7.56 16 2 C 0.50 2.54 6.09 36.00 0.22 2.76 16 3 O -0.66 -4.82 16.46 -20.23 -0.33 -5.15 16 4 C -0.01 0.02 2.29 -70.02 -0.16 -0.14 16 5 N -0.49 5.54 1.06 -110.46 -0.12 5.42 16 6 H 0.41 -6.68 8.44 -39.29 -0.33 -7.02 16 7 H 0.43 -4.86 6.42 -39.29 -0.25 -5.11 16 8 C 0.05 -0.54 5.21 -4.98 -0.03 -0.57 16 9 C -0.14 1.64 5.36 -104.53 -0.56 1.08 16 10 C -0.05 0.61 9.68 -39.63 -0.38 0.23 16 11 C -0.11 0.77 9.75 -39.25 -0.38 0.39 16 12 C 0.33 -1.12 9.80 -38.72 -0.38 -1.50 16 13 O -0.65 -3.13 17.25 -57.73 -1.00 -4.13 16 14 O -0.64 -3.26 17.25 -57.73 -1.00 -4.26 16 15 C -0.11 0.63 9.75 -39.25 -0.38 0.25 16 16 C -0.04 0.41 9.68 -39.63 -0.38 0.02 16 17 C -0.11 0.34 4.95 -104.56 -0.52 -0.18 16 18 C -0.14 0.63 9.13 -39.52 -0.36 0.27 16 19 C 0.11 -0.29 7.30 -39.43 -0.29 -0.58 16 20 F -0.13 0.17 17.27 2.25 0.04 0.21 16 21 C -0.11 0.36 10.02 -39.52 -0.40 -0.03 16 22 C -0.11 0.30 10.02 -39.53 -0.40 -0.10 16 23 C 0.12 -0.13 7.24 -39.43 -0.29 -0.41 16 24 F -0.11 -0.17 16.57 2.25 0.04 -0.13 16 25 H 0.15 -0.88 7.73 -51.93 -0.40 -1.28 16 26 H 0.16 -1.28 6.67 -51.93 -0.35 -1.63 16 27 H 0.14 -2.01 8.05 -51.93 -0.42 -2.43 16 28 H 0.17 -2.52 8.06 -52.48 -0.42 -2.95 16 29 H 0.18 -1.15 7.77 -52.49 -0.41 -1.56 16 30 H 0.34 0.88 8.90 45.56 0.41 1.29 16 31 H 0.34 0.93 8.90 45.56 0.41 1.33 16 32 H 0.18 -0.91 7.77 -52.49 -0.41 -1.31 16 33 H 0.18 -1.80 8.06 -52.48 -0.42 -2.23 16 34 H 0.14 -1.12 6.40 -52.49 -0.34 -1.46 16 35 H 0.15 -0.77 8.06 -52.48 -0.42 -1.19 16 36 H 0.16 -0.68 8.06 -52.49 -0.42 -1.10 16 LS Contribution 329.46 15.07 4.96 4.96 Total: 0.00 -29.54 329.46 -6.23 -35.77 By element: Atomic # 1 Polarization: -22.85 SS G_CDS: -3.78 Total: -26.63 kcal Atomic # 6 Polarization: 6.18 SS G_CDS: -4.68 Total: 1.49 kcal Atomic # 7 Polarization: 5.54 SS G_CDS: -0.12 Total: 5.42 kcal Atomic # 8 Polarization: -18.41 SS G_CDS: -2.69 Total: -21.10 kcal Atomic # 9 Polarization: 0.00 SS G_CDS: 0.08 Total: 0.08 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -29.54 -6.23 -35.77 kcal The number of atoms in the molecule is 36 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. REAL300018286298.mol2 37 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 73.420 kcal (2) G-P(sol) polarization free energy of solvation -29.543 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 43.877 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.232 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -35.775 kcal (6) G-S(sol) free energy of system = (1) + (5) 37.645 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.09 seconds