Wall clock time and date at job start Mon Jan 13 2020 18:19:11 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 1.21583 * 1 3 3 N 1.34782 * 119.99371 * 2 1 4 4 C 1.40032 * 120.00355 * 355.36472 * 3 2 1 5 5 C 1.38873 * 120.01621 * 214.82199 * 4 3 2 6 6 C 1.38086 * 119.97977 * 179.72079 * 5 4 3 7 7 C 1.38721 * 120.01855 * 0.55205 * 6 5 4 8 8 O 1.35972 * 119.98221 * 179.70461 * 7 6 5 9 9 C 1.42894 * 117.00016 * 0.02562 * 8 7 6 10 10 C 1.50704 * 109.47145 * 180.02562 * 9 8 7 11 11 N 1.32103 * 126.53844 * 269.69211 * 10 9 8 12 12 N 1.28942 * 107.64190 * 179.86913 * 11 10 9 13 13 N 1.28788 * 108.88976 * 0.39837 * 12 11 10 14 14 N 1.28933 * 108.89785 * 359.75089 * 13 12 11 15 15 C 1.38727 * 120.03302 * 359.72247 * 7 6 5 16 16 C 1.38085 * 120.01476 * 0.02562 * 15 7 6 17 17 C 1.47679 * 120.00285 * 179.97438 * 2 1 3 18 18 C 1.39304 * 120.11095 * 180.02562 * 17 2 1 19 19 C 1.39144 * 119.75655 * 179.97438 * 18 17 2 20 Xx 1.57000 * 120.01092 * 180.02562 * 19 18 17 21 20 O 1.42000 * 120.00360 * 0.02562 * 20 19 18 22 21 O 1.42003 * 119.99918 * 179.73230 * 20 19 18 23 22 C 1.39619 * 119.97474 * 0.28687 * 19 18 17 24 23 C 1.37894 * 120.21429 * 359.45421 * 23 19 18 25 24 C 1.38479 * 120.24989 * 0.52026 * 24 23 19 26 25 F 1.35107 * 119.99158 * 179.74267 * 25 24 23 27 26 H 0.97008 * 119.99349 * 175.36309 * 3 2 1 28 27 H 1.07999 * 120.00796 * 359.97438 * 5 4 3 29 28 H 1.08002 * 119.98951 * 180.27862 * 6 5 4 30 29 H 1.09000 * 109.47571 * 300.00222 * 9 8 7 31 30 H 1.09004 * 109.46953 * 60.00869 * 9 8 7 32 31 H 1.08003 * 119.98937 * 179.97438 * 15 7 6 33 32 H 1.07997 * 120.00398 * 179.97438 * 16 15 7 34 33 H 1.08001 * 120.11997 * 0.02562 * 18 17 2 35 34 H 0.96698 * 114.00255 * 179.97438 * 21 20 19 36 35 H 0.96703 * 113.99991 * 180.02562 * 22 20 19 37 36 H 1.07994 * 119.89002 * 179.71959 * 23 19 18 38 37 H 1.07999 * 119.87890 * 180.26111 * 24 23 19 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 1.2158 0.0000 0.0000 3 7 1.8896 1.1673 0.0000 4 6 1.1928 2.3780 -0.0980 5 6 1.7487 3.4453 -0.7911 6 6 1.0584 4.6370 -0.8922 7 6 -0.1849 4.7719 -0.2919 8 8 -0.8613 5.9476 -0.3868 9 6 -0.2323 7.0006 -1.1199 10 6 -1.1228 8.2163 -1.1170 11 7 -2.0513 8.5133 -2.0086 12 7 -2.5917 9.6288 -1.6533 13 7 -2.0244 10.0416 -0.5733 14 7 -1.1199 9.1912 -0.2254 15 6 -0.7383 3.7080 0.4055 16 6 -0.0515 2.5140 0.5030 17 6 1.9543 -1.2789 0.0006 18 6 3.3473 -1.2815 0.0011 19 6 4.0356 -2.4908 0.0022 20 8 6.3234 -1.2755 0.0040 21 8 6.3078 -3.7350 0.0103 22 6 3.3296 -3.6953 -0.0033 23 6 1.9507 -3.6914 0.0015 24 6 1.2564 -2.4933 0.0010 25 9 -0.0946 -2.4956 0.0005 26 1 2.8573 1.1687 0.0679 27 1 2.7188 3.3420 -1.2544 28 1 1.4886 5.4657 -1.4350 29 1 0.7215 7.2482 -0.6541 30 1 -0.0621 6.6770 -2.1468 31 1 -1.7061 3.8139 0.8730 32 1 -0.4823 1.6860 1.0464 33 1 3.8910 -0.3484 0.0015 34 1 7.2845 -1.3827 0.0051 35 1 7.2702 -3.6400 0.0109 36 1 3.8652 -4.6331 -0.0071 37 1 1.4101 -4.6264 0.0015 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=-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 REAL300019710644.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 18:19:11 Heat of formation + Delta-G solvation = 126.887101 kcal Electronic energy + Delta-G solvation = -29531.463935 eV Core-core repulsion = 24655.327758 eV Total energy + Delta-G solvation = -4876.136177 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 345.106 amu Computer time = 4.80 seconds Orbital eigenvalues (eV) -49.91463 -41.38325 -41.18234 -40.05620 -39.25031 -37.31683 -34.96570 -32.96476 -32.63566 -32.04659 -31.28187 -31.25269 -30.68918 -30.67261 -28.73175 -26.31844 -25.33852 -23.79351 -23.06995 -22.18839 -21.00242 -20.74627 -19.72707 -19.23415 -18.20997 -17.95601 -17.83788 -16.99292 -16.81233 -15.93613 -15.85725 -15.54729 -15.38212 -15.22070 -14.97121 -14.69710 -14.56688 -14.52893 -14.30405 -14.05381 -13.89604 -13.72888 -13.33171 -12.88674 -12.87202 -12.69709 -12.49870 -11.72330 -11.38136 -10.90598 -10.79797 -10.72624 -10.68760 -10.61683 -10.24774 -10.18031 -9.88212 -9.49803 -9.04149 -9.02104 -8.48812 -8.44298 -7.90040 -7.75336 -5.83856 -2.70889 -0.74574 -0.42922 1.21484 1.33068 1.70373 2.19631 2.47958 2.79295 3.07895 3.23901 3.27839 3.43670 3.68545 3.78253 4.06231 4.31995 4.45109 4.50482 4.57782 4.60384 4.75749 4.83107 4.89137 5.12318 5.19464 5.30308 5.36177 5.49283 5.60422 5.66005 5.91479 5.99208 6.11368 6.29491 6.40442 6.77577 6.81073 6.91332 7.09884 7.30760 7.40519 7.71017 7.87384 7.90492 8.46245 11.22965 Molecular weight = 345.11amu Principal moments of inertia in cm(-1) A = 0.021234 B = 0.001952 C = 0.001814 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1318.320427 B =14341.912892 C =15431.985238 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.487 6.487 2 C 0.561 3.439 3 N -0.654 5.654 4 C 0.078 3.922 5 C -0.091 4.091 6 C -0.196 4.196 7 C 0.145 3.855 8 O -0.304 6.304 9 C 0.183 3.817 10 C 0.043 3.957 11 N -0.368 5.368 12 N -0.190 5.190 13 N -0.190 5.190 14 N -0.368 5.368 15 C -0.141 4.141 16 C -0.073 4.073 17 C -0.132 4.132 18 C -0.052 4.052 19 C 0.290 3.710 20 O -0.646 6.646 21 O -0.653 6.653 22 C -0.052 4.052 23 C -0.119 4.119 24 C 0.179 3.821 25 F -0.087 7.087 26 H 0.409 0.591 27 H 0.128 0.872 28 H 0.137 0.863 29 H 0.072 0.928 30 H 0.071 0.929 31 H 0.136 0.864 32 H 0.143 0.857 33 H 0.181 0.819 34 H 0.341 0.659 35 H 0.339 0.661 36 H 0.186 0.814 37 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.249 -33.097 2.995 36.158 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 -0.362 6.362 2 C 0.346 3.654 3 N -0.300 5.300 4 C -0.014 4.014 5 C -0.111 4.111 6 C -0.215 4.215 7 C 0.097 3.903 8 O -0.215 6.215 9 C 0.105 3.895 10 C -0.238 4.238 11 N -0.235 5.235 12 N -0.182 5.182 13 N -0.182 5.182 14 N -0.235 5.235 15 C -0.160 4.160 16 C -0.092 4.092 17 C -0.137 4.137 18 C -0.071 4.071 19 C 0.277 3.723 20 O -0.475 6.475 21 O -0.482 6.482 22 C -0.070 4.070 23 C -0.138 4.138 24 C 0.158 3.842 25 F -0.064 7.064 26 H 0.246 0.754 27 H 0.146 0.854 28 H 0.154 0.846 29 H 0.090 0.910 30 H 0.090 0.910 31 H 0.153 0.847 32 H 0.160 0.840 33 H 0.198 0.802 34 H 0.177 0.823 35 H 0.175 0.825 36 H 0.203 0.797 37 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 11.020 -32.149 3.056 34.122 hybrid contribution 3.352 -0.664 -0.138 3.420 sum 14.373 -32.812 2.918 35.941 Atomic orbital electron populations 1.90941 1.12011 1.86115 1.47098 1.17514 0.87153 0.82556 0.78137 1.43131 1.10623 1.04062 1.72144 1.17413 0.95167 0.85322 1.03524 1.20613 1.00326 0.92256 0.97944 1.21140 0.95667 0.99275 1.05464 1.19217 0.90613 0.86565 0.93919 1.86264 1.45657 1.19302 1.70264 1.20300 0.92878 0.81428 0.94907 1.24672 1.03909 0.98900 0.96295 1.74643 1.10024 1.11208 1.27631 1.77986 1.23655 1.06311 1.10249 1.77980 1.06488 1.23379 1.10361 1.74640 1.19295 1.02916 1.26676 1.20396 1.01796 0.91035 1.02763 1.20979 0.93521 0.97100 0.97639 1.19932 0.89243 0.94807 1.09696 1.21460 0.89738 1.00073 0.95808 1.28405 0.44839 0.92316 1.06740 1.93461 1.23657 1.30354 1.99985 1.93472 1.23460 1.31261 1.99982 1.21542 0.90600 0.99702 0.95182 1.21170 0.89850 0.99024 1.03740 1.17953 0.78943 0.92310 0.95035 1.91739 1.25911 1.96991 1.91767 0.75364 0.85430 0.84556 0.91037 0.91045 0.84650 0.83958 0.80200 0.82339 0.82539 0.79727 0.79649 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 65. 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 -0.49 -5.90 12.76 5.29 0.07 -5.83 16 2 C 0.56 4.76 7.61 -12.40 -0.09 4.67 16 3 N -0.65 -5.09 5.29 -10.73 -0.06 -5.15 16 4 C 0.08 0.87 6.30 -83.65 -0.53 0.34 16 5 C -0.09 -1.00 9.96 -39.40 -0.39 -1.40 16 6 C -0.20 -2.68 9.03 -39.46 -0.36 -3.04 16 7 C 0.14 2.41 6.69 -39.22 -0.26 2.15 16 8 O -0.30 -6.40 10.12 -19.65 -0.20 -6.60 16 9 C 0.18 3.90 5.36 36.01 0.19 4.09 16 10 C 0.04 1.21 7.99 -156.71 -1.25 -0.04 16 11 N -0.37 -11.26 12.43 32.44 0.40 -10.85 16 12 N -0.19 -6.09 13.47 60.35 0.81 -5.27 16 13 N -0.19 -6.08 13.47 60.35 0.81 -5.27 16 14 N -0.37 -11.24 12.43 32.44 0.40 -10.83 16 15 C -0.14 -2.12 9.98 -39.46 -0.39 -2.51 16 16 C -0.07 -0.94 8.69 -39.41 -0.34 -1.29 16 17 C -0.13 -0.69 5.87 -104.96 -0.62 -1.31 16 18 C -0.05 -0.22 9.24 -38.85 -0.36 -0.58 16 19 C 0.29 1.56 9.79 -38.73 -0.38 1.18 16 20 O -0.65 -7.42 17.23 -57.73 -0.99 -8.41 16 21 O -0.65 -7.38 17.23 -57.73 -0.99 -8.37 16 22 C -0.05 -0.12 9.74 -39.19 -0.38 -0.51 16 23 C -0.12 -0.14 10.00 -39.62 -0.40 -0.54 16 24 C 0.18 0.78 7.29 -38.81 -0.28 0.50 16 25 F -0.09 -0.61 15.54 2.25 0.03 -0.57 16 26 H 0.41 1.87 6.86 -40.82 -0.28 1.59 16 27 H 0.13 1.01 8.06 -52.49 -0.42 0.58 16 28 H 0.14 1.71 6.29 -52.49 -0.33 1.38 16 29 H 0.07 1.35 7.66 -51.93 -0.40 0.95 16 30 H 0.07 1.36 7.66 -51.93 -0.40 0.96 16 31 H 0.14 1.98 8.06 -52.48 -0.42 1.56 16 32 H 0.14 1.80 6.22 -52.49 -0.33 1.47 16 33 H 0.18 0.62 6.11 -52.49 -0.32 0.30 16 34 H 0.34 3.03 8.90 45.56 0.41 3.43 16 35 H 0.34 2.96 8.90 45.56 0.41 3.37 16 36 H 0.19 0.25 7.76 -52.49 -0.41 -0.15 16 37 H 0.19 -0.36 8.06 -52.49 -0.42 -0.78 16 LS Contribution 344.05 15.07 5.18 5.18 Total: -1.00 -42.33 344.05 -3.29 -45.61 By element: Atomic # 1 Polarization: 17.57 SS G_CDS: -2.92 Total: 14.65 kcal Atomic # 6 Polarization: 7.56 SS G_CDS: -5.84 Total: 1.72 kcal Atomic # 7 Polarization: -39.76 SS G_CDS: 2.38 Total: -37.38 kcal Atomic # 8 Polarization: -27.09 SS G_CDS: -2.12 Total: -29.22 kcal Atomic # 9 Polarization: -0.61 SS G_CDS: 0.03 Total: -0.57 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -42.33 -3.29 -45.61 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. REAL300019710644.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 172.500 kcal (2) G-P(sol) polarization free energy of solvation -42.326 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 130.174 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.287 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.613 kcal (6) G-S(sol) free energy of system = (1) + (5) 126.887 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.80 seconds