Wall clock time and date at job start Thu Jan 16 2020 23:26:05 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 C 2 2 O 1.42900 * 1 3 3 C 1.35932 * 116.99843 * 2 1 4 4 C 1.38668 * 120.05792 * 359.97438 * 3 2 1 5 5 C 1.38192 * 119.95418 * 179.97438 * 4 3 2 6 6 C 1.38233 * 120.08070 * 0.02562 * 5 4 3 7 7 C 1.50693 * 119.94152 * 179.69882 * 6 5 4 8 8 N 1.46901 * 109.47237 * 140.00375 * 7 6 5 9 9 H 1.00897 * 109.46954 * 305.94549 * 8 7 6 10 10 H 1.00904 * 109.46865 * 65.94192 * 8 7 6 11 11 C 1.46900 * 109.47205 * 185.93992 * 8 7 6 12 12 C 1.50699 * 109.46733 * 174.64378 * 11 8 7 13 13 C 1.37950 * 120.05869 * 99.28200 * 12 11 8 14 14 C 1.38401 * 120.11924 * 179.72180 * 13 12 11 15 15 C 1.38348 * 120.24141 * 0.54831 * 14 13 12 16 16 C 1.37989 * 120.12495 * 359.72332 * 15 14 13 17 17 C 1.39369 * 119.87603 * 0.02562 * 16 15 14 18 Xx 1.57005 * 120.12097 * 180.02562 * 17 16 15 19 18 O 1.42001 * 119.99850 * 189.33554 * 18 17 16 20 19 O 1.41994 * 120.00128 * 9.33696 * 18 17 16 21 20 C 1.50706 * 109.47296 * 260.00462 * 7 6 5 22 21 O 1.21914 * 120.00103 * 79.27500 * 21 7 6 23 22 O 1.21924 * 119.99913 * 259.27864 * 21 7 6 24 23 C 1.38295 * 120.11465 * 359.97438 * 6 5 4 25 24 C 1.38211 * 120.04519 * 359.97438 * 24 6 5 26 25 Cl 1.73597 * 120.03834 * 179.97438 * 25 24 6 27 26 H 1.09003 * 109.46948 * 180.02562 * 1 2 3 28 27 H 1.08999 * 109.47229 * 300.00424 * 1 2 3 29 28 H 1.09001 * 109.47140 * 60.00878 * 1 2 3 30 29 H 1.08000 * 120.02071 * 0.02562 * 4 3 2 31 30 H 1.08003 * 119.96086 * 180.02562 * 5 4 3 32 31 H 1.08998 * 109.47341 * 20.00517 * 7 6 5 33 32 H 1.08996 * 109.47512 * 294.64492 * 11 8 7 34 33 H 1.09001 * 109.46802 * 54.64897 * 11 8 7 35 34 H 1.08001 * 119.94238 * 359.97438 * 13 12 11 36 35 H 1.08002 * 119.87404 * 180.27810 * 14 13 12 37 36 H 1.08000 * 119.93685 * 179.74794 * 15 14 13 38 37 H 1.08004 * 120.06346 * 179.97438 * 16 15 14 39 38 H 0.96698 * 113.99970 * 185.03658 * 19 18 17 40 39 H 0.96696 * 114.00356 * 180.02562 * 20 18 17 41 40 H 1.07998 * 119.97396 * 180.02562 * 24 6 5 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 8 1.4290 0.0000 0.0000 3 6 2.0461 1.2112 0.0000 4 6 1.2920 2.3749 -0.0005 5 6 1.9216 3.6051 0.0000 6 6 3.3020 3.6769 0.0005 7 6 3.9853 5.0200 -0.0057 8 7 5.1524 4.9799 0.8854 9 1 4.8664 4.6647 1.8002 10 1 5.8402 4.3438 0.5104 11 6 5.7348 6.3244 0.9904 12 6 6.8494 6.3111 2.0046 13 6 8.1617 6.2252 1.5881 14 6 9.1866 6.2187 2.5182 15 6 8.9010 6.2868 3.8701 16 6 7.5917 6.3674 4.2982 17 6 6.5560 6.3796 3.3658 18 8 4.0062 6.2852 2.9178 19 8 4.7728 6.7415 5.2097 20 6 4.4338 5.3490 -1.4064 21 8 3.6310 5.7738 -2.2196 22 8 5.5996 5.1902 -1.7263 23 6 4.0571 2.5183 0.0011 24 6 3.4326 1.2853 0.0016 25 17 4.3806 -0.1689 0.0016 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5139 0.8899 28 1 -0.3633 0.5137 -0.8901 29 1 0.2134 2.3198 -0.0005 30 1 1.3343 4.5115 0.0000 31 1 3.2892 5.7835 0.3415 32 1 6.1298 6.6261 0.0204 33 1 4.9658 7.0298 1.3050 34 1 8.3900 6.1670 0.5341 35 1 10.2128 6.1558 2.1874 36 1 9.7044 6.2773 4.5918 37 1 7.3699 6.4201 5.3539 38 1 3.1260 6.4360 3.2888 39 1 3.8276 6.7788 5.4101 40 1 5.1355 2.5771 0.0019 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) Cl: (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 REAL300018079926.mol2 41 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 23:26:05 Heat of formation + Delta-G solvation = 81.020132 kcal Electronic energy + Delta-G solvation = -29372.074262 eV Core-core repulsion = 24917.647461 eV Total energy + Delta-G solvation = -4454.426801 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 338.102 amu Computer time = 5.45 seconds Orbital eigenvalues (eV) -42.75543 -41.45893 -40.75522 -38.54980 -38.34884 -37.41780 -34.47568 -34.38613 -33.51100 -32.87433 -32.75535 -32.19217 -31.93674 -29.08056 -27.99340 -26.99781 -24.59034 -24.09984 -23.51460 -22.90670 -21.08484 -19.65886 -19.58744 -19.00012 -18.08669 -17.80546 -17.39573 -17.13296 -16.90995 -16.77872 -16.56159 -16.09013 -15.78993 -15.61663 -15.38210 -15.31960 -15.17558 -15.09267 -14.91105 -14.72802 -14.39282 -14.29315 -13.95360 -13.78699 -13.34830 -13.13913 -13.03614 -12.60057 -12.29378 -12.25383 -11.87254 -11.72434 -11.41550 -11.34895 -11.29818 -10.33297 -10.14525 -9.85448 -9.72346 -9.63712 -9.02550 -6.72078 -3.57204 -1.31412 -1.03933 -0.08537 -0.04806 0.82897 1.09453 1.39690 1.94868 2.05125 2.29806 2.33034 2.64900 2.76623 2.82787 2.99253 3.03076 3.04186 3.22801 3.33650 3.48656 3.64902 3.69547 3.81205 3.82176 3.91610 4.00026 4.05006 4.09687 4.11747 4.13148 4.17096 4.21216 4.26184 4.33391 4.44738 4.48325 4.50325 4.68938 4.96005 5.14783 5.31639 6.07601 6.08423 6.37481 8.33308 8.60478 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.023 3.977 2 O -0.302 6.302 3 C 0.149 3.851 4 C -0.190 4.190 5 C -0.037 4.037 6 C -0.124 4.124 7 C 0.009 3.991 8 N -0.473 5.473 9 H 0.419 0.581 10 H 0.416 0.584 11 C 0.049 3.951 12 C -0.128 4.128 13 C -0.051 4.051 14 C -0.104 4.104 15 C -0.051 4.051 16 C -0.112 4.112 17 C 0.321 3.679 18 O -0.719 6.719 19 O -0.609 6.609 20 C 0.499 3.501 21 O -0.629 6.629 22 O -0.669 6.669 23 C -0.074 4.074 24 C -0.063 4.063 25 Cl -0.047 7.047 26 H 0.107 0.893 27 H 0.060 0.940 28 H 0.061 0.939 29 H 0.146 0.854 30 H 0.141 0.859 31 H 0.141 0.859 32 H 0.153 0.847 33 H 0.158 0.842 34 H 0.182 0.818 35 H 0.168 0.832 36 H 0.174 0.826 37 H 0.180 0.820 38 H 0.344 0.656 39 H 0.348 0.652 40 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.719 0.060 11.869 13.639 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 C -0.072 4.072 2 O -0.214 6.214 3 C 0.102 3.898 4 C -0.209 4.209 5 C -0.056 4.056 6 C -0.125 4.125 7 C -0.097 4.097 8 N 0.032 4.968 9 H 0.254 0.746 10 H 0.249 0.751 11 C -0.073 4.073 12 C -0.129 4.129 13 C -0.069 4.069 14 C -0.122 4.122 15 C -0.068 4.068 16 C -0.129 4.129 17 C 0.309 3.691 18 O -0.551 6.551 19 O -0.439 6.439 20 C 0.328 3.672 21 O -0.538 6.538 22 O -0.585 6.585 23 C -0.093 4.093 24 C -0.090 4.090 25 Cl -0.018 7.018 26 H 0.125 0.875 27 H 0.078 0.922 28 H 0.080 0.920 29 H 0.163 0.837 30 H 0.159 0.841 31 H 0.159 0.841 32 H 0.171 0.829 33 H 0.176 0.824 34 H 0.199 0.801 35 H 0.185 0.815 36 H 0.191 0.809 37 H 0.197 0.803 38 H 0.181 0.819 39 H 0.185 0.815 40 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges 8.210 -0.039 10.858 13.613 hybrid contribution -2.338 -0.163 1.258 2.660 sum 5.872 -0.203 12.117 13.466 Atomic orbital electron populations 1.23218 0.77309 1.04849 1.01818 1.86190 1.22143 1.25444 1.87641 1.18766 0.90520 0.85535 0.94978 1.21270 1.00855 0.91179 1.07621 1.20853 0.92993 0.98109 0.93654 1.19081 0.94317 0.91653 1.07472 1.24062 0.87307 0.98622 0.99715 1.44073 1.17778 1.16023 1.18902 0.74591 0.75070 1.22490 0.97427 0.85177 1.02172 1.20382 0.95278 1.07689 0.89557 1.21743 0.86610 0.95569 1.02970 1.21918 1.01826 0.96055 0.92390 1.21633 0.92072 0.95929 0.97207 1.21891 0.87069 1.00025 1.03954 1.29010 0.48941 1.03680 0.87424 1.93116 1.27188 1.95936 1.38904 1.93440 1.24593 1.97442 1.28417 1.17884 0.86951 0.78984 0.83332 1.90887 1.59137 1.53879 1.49873 1.90803 1.22473 1.65399 1.79842 1.20549 0.99912 0.89751 0.99134 1.19975 0.88999 0.88925 1.11141 1.98394 1.71135 1.35243 1.96985 0.87494 0.92162 0.92000 0.83684 0.84091 0.84102 0.82886 0.82412 0.80110 0.81499 0.80880 0.80319 0.81854 0.81479 0.84704 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 C 0.02 -0.04 9.81 101.05 0.99 0.95 16 2 O -0.30 -0.61 9.96 -19.53 -0.19 -0.80 16 3 C 0.15 0.32 6.68 -39.19 -0.26 0.06 16 4 C -0.19 -0.14 9.04 -39.44 -0.36 -0.50 16 5 C -0.04 -0.04 9.66 -39.60 -0.38 -0.42 16 6 C -0.12 -0.13 4.82 -104.61 -0.50 -0.63 16 7 C 0.01 0.00 2.45 -70.02 -0.17 -0.17 16 8 N -0.47 2.28 1.00 -110.46 -0.11 2.17 16 9 H 0.42 -2.64 6.62 -39.29 -0.26 -2.90 16 10 H 0.42 -2.54 6.56 -39.29 -0.26 -2.79 16 11 C 0.05 -0.25 4.24 -4.98 -0.02 -0.27 16 12 C -0.13 0.91 5.38 -104.29 -0.56 0.35 16 13 C -0.05 0.46 9.66 -39.63 -0.38 0.08 16 14 C -0.10 1.06 10.04 -39.48 -0.40 0.66 16 15 C -0.05 0.50 10.03 -39.63 -0.40 0.10 16 16 C -0.11 0.81 9.76 -39.25 -0.38 0.43 16 17 C 0.32 -1.73 9.69 -38.72 -0.38 -2.11 16 18 O -0.72 1.23 12.18 -57.73 -0.70 0.52 16 19 O -0.61 -0.91 17.29 -57.73 -1.00 -1.91 16 20 C 0.50 4.28 6.51 36.01 0.23 4.52 16 21 O -0.63 -9.26 18.00 -20.22 -0.36 -9.63 16 22 O -0.67 -6.59 15.77 -20.23 -0.32 -6.91 16 23 C -0.07 -0.06 9.08 -39.57 -0.36 -0.42 16 24 C -0.06 -0.14 6.33 -39.36 -0.25 -0.39 16 25 Cl -0.05 -0.11 28.51 -51.86 -1.48 -1.59 16 26 H 0.11 -0.33 8.14 -51.93 -0.42 -0.75 16 27 H 0.06 -0.18 7.66 -51.93 -0.40 -0.58 16 28 H 0.06 -0.14 7.66 -51.93 -0.40 -0.54 16 29 H 0.15 -0.23 6.30 -52.49 -0.33 -0.56 16 30 H 0.14 -0.04 8.03 -52.48 -0.42 -0.46 16 31 H 0.14 -0.02 7.86 -51.93 -0.41 -0.43 16 32 H 0.15 -0.56 6.44 -51.93 -0.33 -0.89 16 33 H 0.16 -0.59 6.00 -51.93 -0.31 -0.90 16 34 H 0.18 -1.83 8.04 -52.49 -0.42 -2.25 16 35 H 0.17 -2.01 8.06 -52.49 -0.42 -2.43 16 36 H 0.17 -2.09 8.06 -52.49 -0.42 -2.52 16 37 H 0.18 -1.24 7.81 -52.48 -0.41 -1.65 16 38 H 0.34 -0.71 8.91 45.56 0.41 -0.31 16 39 H 0.35 -0.23 8.91 45.56 0.41 0.18 16 40 H 0.14 -0.24 6.76 -52.49 -0.35 -0.59 16 LS Contribution 353.72 15.07 5.33 5.33 Total: 0.00 -23.76 353.72 -7.18 -30.94 By element: Atomic # 1 Polarization: -15.60 SS G_CDS: -4.76 Total: -20.36 kcal Atomic # 6 Polarization: 5.82 SS G_CDS: -3.58 Total: 2.25 kcal Atomic # 7 Polarization: 2.28 SS G_CDS: -0.11 Total: 2.17 kcal Atomic # 8 Polarization: -16.14 SS G_CDS: -2.58 Total: -18.72 kcal Atomic # 17 Polarization: -0.11 SS G_CDS: -1.48 Total: -1.59 kcal Total LS contribution 5.33 Total: 5.33 kcal Total: -23.76 -7.18 -30.94 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. REAL300018079926.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 111.955 kcal (2) G-P(sol) polarization free energy of solvation -23.759 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 88.196 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.176 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -30.935 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.020 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.45 seconds