Wall clock time and date at job start Thu Jan 16 2020 23:54:51 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 1.21924 * 1 3 3 O 1.21921 * 120.00445 * 2 1 4 4 C 1.50702 * 119.99552 * 179.97438 * 2 1 3 5 5 N 1.46901 * 109.47506 * 350.00287 * 4 2 1 6 6 H 1.00904 * 109.46828 * 54.99530 * 5 4 2 7 7 H 1.00900 * 109.47034 * 175.00109 * 5 4 2 8 8 C 1.46897 * 109.46637 * 294.99860 * 5 4 2 9 9 C 1.50703 * 109.46686 * 180.02562 * 8 5 4 10 10 C 1.38378 * 119.87601 * 269.72195 * 9 8 5 11 11 C 1.37976 * 120.12192 * 179.76483 * 10 9 8 12 12 C 1.39388 * 119.87076 * 0.53680 * 11 10 9 13 Xx 1.57008 * 120.11777 * 179.70166 * 12 11 10 14 13 O 1.41992 * 120.00275 * 180.02562 * 13 12 11 15 14 O 1.42006 * 119.99729 * 0.02562 * 13 12 11 16 15 C 1.39393 * 119.76501 * 359.71716 * 12 11 10 17 16 C 1.37973 * 119.87159 * 0.02562 * 16 12 11 18 17 C 1.50707 * 109.47030 * 110.00372 * 4 2 1 19 18 C 1.38190 * 120.00259 * 264.97566 * 18 4 2 20 19 C 1.38270 * 120.01189 * 180.02562 * 19 18 4 21 20 C 1.38225 * 120.02300 * 0.02562 * 20 19 18 22 21 C 1.38236 * 120.01619 * 359.97438 * 21 20 19 23 22 C 1.38328 * 119.98493 * 0.02562 * 22 21 20 24 23 Cl 1.73603 * 120.01214 * 180.02562 * 23 22 21 25 24 H 1.09003 * 109.47193 * 229.99685 * 4 2 1 26 25 H 1.09001 * 109.47106 * 299.99562 * 8 5 4 27 26 H 1.09002 * 109.47194 * 60.00544 * 8 5 4 28 27 H 1.08003 * 119.93994 * 0.02736 * 10 9 8 29 28 H 1.07996 * 120.06304 * 180.23522 * 11 10 9 30 29 H 0.96694 * 114.00571 * 180.02562 * 14 13 12 31 30 H 0.96695 * 113.99525 * 180.02562 * 15 13 12 32 31 H 1.07998 * 120.06287 * 180.02562 * 16 12 11 33 32 H 1.07995 * 119.93771 * 179.97438 * 17 16 12 34 33 H 1.07993 * 119.99760 * 0.02562 * 19 18 4 35 34 H 1.07994 * 119.98672 * 180.27435 * 20 19 18 36 35 H 1.07995 * 119.98836 * 179.97438 * 21 20 19 37 36 H 1.07992 * 120.00640 * 180.02562 * 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 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 7 1.0362 -2.4111 0.2415 6 1 0.2923 -2.3762 -0.4393 7 1 1.5255 -3.2898 0.1605 8 6 0.4706 -2.2883 1.5916 9 6 -0.4896 -3.4232 1.8390 10 6 -1.8281 -3.2755 1.5207 11 6 -2.7107 -4.3129 1.7406 12 6 -2.2538 -5.5075 2.2948 13 8 -2.7864 -7.9049 3.1192 14 8 -4.6276 -6.5425 2.2231 15 6 -0.9054 -5.6490 2.6185 16 6 -0.0306 -4.6069 2.3894 17 6 2.6447 -1.4978 -1.3345 18 6 2.0218 -2.2379 -2.3213 19 6 2.6385 -2.4152 -3.5461 20 6 3.8785 -1.8528 -3.7839 21 6 4.5027 -1.1123 -2.7975 22 6 3.8862 -0.9346 -1.5720 23 17 4.6690 -0.0042 -0.3330 24 1 2.7264 -1.2892 0.7878 25 1 1.2743 -2.3260 2.3271 26 1 -0.0580 -1.3391 1.6792 27 1 -2.1818 -2.3478 1.0955 28 1 -3.7545 -4.1979 1.4883 29 1 -3.4748 -8.5730 3.2408 30 1 -5.1648 -7.3222 2.4191 31 1 -0.5460 -6.5726 3.0477 32 1 1.0142 -4.7152 2.6401 33 1 1.0531 -2.6779 -2.1359 34 1 2.1493 -2.9900 -4.3186 35 1 4.3599 -1.9920 -4.7406 36 1 5.4713 -0.6726 -2.9836 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018344588.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 23:54:51 Heat of formation + Delta-G solvation = 120.008425 kcal Electronic energy + Delta-G solvation = -24418.799263 eV Core-core repulsion = 20440.282932 eV Total energy + Delta-G solvation = -3978.516331 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.087 amu Computer time = 4.09 seconds Orbital eigenvalues (eV) -43.10726 -41.30902 -39.96399 -38.54193 -37.46656 -34.73194 -34.42109 -33.37529 -33.17705 -32.59698 -32.45574 -32.09825 -28.56339 -27.54156 -24.90232 -24.08116 -23.71640 -23.08141 -21.46892 -19.90895 -19.70098 -18.30636 -17.93456 -17.36018 -17.18587 -16.95212 -16.80499 -16.43969 -15.86873 -15.70900 -15.67246 -15.46866 -15.18134 -15.08509 -15.03633 -14.82751 -14.47201 -14.26469 -14.20169 -13.83133 -13.21590 -12.98027 -12.72024 -12.60379 -11.82611 -11.44421 -11.29397 -11.25366 -11.22802 -10.63880 -10.06978 -10.05887 -9.93979 -9.78020 -9.37817 -6.40041 -3.26316 -1.32737 -0.93234 -0.29235 -0.15310 0.37936 1.04691 1.37428 1.86873 2.13219 2.27543 2.44290 2.51620 2.57745 2.71826 2.86004 2.89895 2.98784 3.20105 3.36680 3.41383 3.60516 3.63721 3.75898 3.83370 3.86043 3.87938 3.92179 3.98808 4.06804 4.14253 4.22877 4.35094 4.39932 4.45439 4.78875 4.88868 5.06751 5.38414 6.35915 6.54576 8.15689 8.43564 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.668 6.668 2 C 0.500 3.500 3 O -0.608 6.608 4 C -0.012 4.012 5 N -0.483 5.483 6 H 0.427 0.573 7 H 0.410 0.590 8 C 0.041 3.959 9 C -0.141 4.141 10 C -0.043 4.043 11 C -0.107 4.107 12 C 0.328 3.672 13 O -0.655 6.655 14 O -0.647 6.647 15 C -0.109 4.109 16 C -0.056 4.056 17 C -0.094 4.094 18 C -0.123 4.123 19 C -0.104 4.104 20 C -0.097 4.097 21 C -0.101 4.101 22 C -0.006 4.006 23 Cl -0.035 7.035 24 H 0.144 0.856 25 H 0.138 0.862 26 H 0.168 0.832 27 H 0.180 0.820 28 H 0.180 0.820 29 H 0.341 0.659 30 H 0.342 0.658 31 H 0.178 0.822 32 H 0.170 0.830 33 H 0.123 0.877 34 H 0.137 0.863 35 H 0.139 0.861 36 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.821 -8.682 -1.047 9.985 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 -0.585 6.585 2 C 0.328 3.672 3 O -0.514 6.514 4 C -0.118 4.118 5 N 0.026 4.974 6 H 0.262 0.738 7 H 0.241 0.759 8 C -0.080 4.080 9 C -0.142 4.142 10 C -0.061 4.061 11 C -0.124 4.124 12 C 0.316 3.684 13 O -0.484 6.484 14 O -0.476 6.476 15 C -0.127 4.127 16 C -0.074 4.074 17 C -0.095 4.095 18 C -0.141 4.141 19 C -0.122 4.122 20 C -0.115 4.115 21 C -0.120 4.120 22 C -0.033 4.033 23 Cl -0.005 7.005 24 H 0.162 0.838 25 H 0.156 0.844 26 H 0.186 0.814 27 H 0.197 0.803 28 H 0.197 0.803 29 H 0.177 0.823 30 H 0.178 0.822 31 H 0.195 0.805 32 H 0.187 0.813 33 H 0.141 0.859 34 H 0.155 0.845 35 H 0.157 0.843 36 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges 5.710 -6.797 -0.953 8.929 hybrid contribution -1.277 -2.267 0.204 2.610 sum 4.433 -9.065 -0.750 10.118 Atomic orbital electron populations 1.90817 1.15789 1.88192 1.63676 1.17818 0.86390 0.84366 0.78653 1.90945 1.72931 1.29385 1.58170 1.24445 0.95589 0.93132 0.98605 1.44113 1.18956 1.17240 1.17133 0.73758 0.75931 1.22598 1.00322 1.02818 0.82307 1.20082 0.95076 0.95152 1.03888 1.21460 0.90342 0.97573 0.96760 1.21766 1.04996 0.87439 0.98243 1.28972 0.74057 0.66960 0.98426 1.93445 1.29831 1.36277 1.88865 1.93453 1.30629 1.34969 1.88592 1.21649 0.87926 1.02451 1.00678 1.21220 0.99985 0.89160 0.97051 1.19069 0.94189 1.01434 0.94845 1.20721 0.99129 1.00348 0.93941 1.21199 0.95254 0.99220 0.96501 1.21310 0.95081 0.95853 0.99270 1.21232 1.01035 0.98534 0.91171 1.20653 0.93309 0.96908 0.92469 1.98441 1.79368 1.70983 1.51727 0.83828 0.84433 0.81445 0.80277 0.80299 0.82323 0.82231 0.80463 0.81270 0.85945 0.84545 0.84298 0.83995 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 81. 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 -0.67 -4.55 15.23 -20.23 -0.31 -4.86 16 2 C 0.50 2.60 6.71 36.01 0.24 2.84 16 3 O -0.61 -6.90 16.88 -20.23 -0.34 -7.24 16 4 C -0.01 0.04 2.05 -70.01 -0.14 -0.10 16 5 N -0.48 5.17 1.04 -110.45 -0.12 5.05 16 6 H 0.43 -4.66 6.54 -39.29 -0.26 -4.92 16 7 H 0.41 -6.29 8.45 -39.29 -0.33 -6.63 16 8 C 0.04 -0.44 5.12 -4.98 -0.03 -0.46 16 9 C -0.14 1.51 5.36 -104.52 -0.56 0.95 16 10 C -0.04 0.38 9.68 -39.63 -0.38 -0.01 16 11 C -0.11 0.60 9.75 -39.25 -0.38 0.22 16 12 C 0.33 -1.01 9.80 -38.72 -0.38 -1.39 16 13 O -0.66 -3.32 17.25 -57.73 -1.00 -4.32 16 14 O -0.65 -3.43 17.25 -57.73 -1.00 -4.43 16 15 C -0.11 0.73 9.75 -39.25 -0.38 0.35 16 16 C -0.06 0.60 9.68 -39.63 -0.38 0.22 16 17 C -0.09 0.23 4.95 -104.59 -0.52 -0.29 16 18 C -0.12 0.57 9.16 -39.59 -0.36 0.21 16 19 C -0.10 0.41 10.05 -39.57 -0.40 0.01 16 20 C -0.10 0.28 10.05 -39.59 -0.40 -0.11 16 21 C -0.10 0.13 9.83 -39.55 -0.39 -0.26 16 22 C -0.01 0.00 6.31 -39.50 -0.25 -0.25 16 23 Cl -0.03 -0.06 26.31 -51.86 -1.36 -1.43 16 24 H 0.14 -0.68 7.07 -51.93 -0.37 -1.05 16 25 H 0.14 -1.80 8.05 -51.93 -0.42 -2.21 16 26 H 0.17 -1.15 5.96 -51.93 -0.31 -1.46 16 27 H 0.18 -1.70 8.06 -52.48 -0.42 -2.12 16 28 H 0.18 -0.85 7.77 -52.49 -0.41 -1.26 16 29 H 0.34 0.97 8.90 45.56 0.41 1.37 16 30 H 0.34 1.01 8.90 45.56 0.41 1.41 16 31 H 0.18 -1.08 7.77 -52.49 -0.41 -1.49 16 32 H 0.17 -2.41 8.06 -52.49 -0.42 -2.83 16 33 H 0.12 -1.05 6.41 -52.49 -0.34 -1.38 16 34 H 0.14 -0.81 8.06 -52.49 -0.42 -1.23 16 35 H 0.14 -0.67 8.06 -52.49 -0.42 -1.09 16 36 H 0.14 -0.34 8.06 -52.49 -0.42 -0.76 16 LS Contribution 328.32 15.07 4.95 4.95 Total: 0.00 -27.97 328.32 -8.03 -35.99 By element: Atomic # 1 Polarization: -21.51 SS G_CDS: -4.14 Total: -25.65 kcal Atomic # 6 Polarization: 6.63 SS G_CDS: -4.71 Total: 1.92 kcal Atomic # 7 Polarization: 5.17 SS G_CDS: -0.12 Total: 5.05 kcal Atomic # 8 Polarization: -18.20 SS G_CDS: -2.64 Total: -20.84 kcal Atomic # 17 Polarization: -0.06 SS G_CDS: -1.36 Total: -1.43 kcal Total LS contribution 4.95 Total: 4.95 kcal Total: -27.97 -8.03 -35.99 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. REAL300018344588.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 156.003 kcal (2) G-P(sol) polarization free energy of solvation -27.970 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 128.034 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.025 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -35.995 kcal (6) G-S(sol) free energy of system = (1) + (5) 120.008 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.09 seconds