Wall clock time and date at job start Thu Jan 16 2020 23:56:38 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 1.42901 * 1 3 3 C 1.35901 * 116.99753 * 2 1 4 4 C 1.38706 * 120.05754 * 0.02562 * 3 2 1 5 5 C 1.38162 * 119.94553 * 179.97438 * 4 3 2 6 6 C 1.38252 * 120.05529 * 0.02562 * 5 4 3 7 7 C 1.38287 * 120.11143 * 359.97438 * 6 5 4 8 8 C 1.50692 * 119.97419 * 180.27720 * 7 6 5 9 9 N 1.46904 * 109.47282 * 319.72717 * 8 7 6 10 10 H 1.00905 * 109.46730 * 305.34812 * 9 8 7 11 11 H 1.00900 * 109.47368 * 65.34781 * 9 8 7 12 12 C 1.46894 * 109.47515 * 185.34684 * 9 8 7 13 13 C 1.50701 * 109.47409 * 183.80520 * 12 9 8 14 14 C 1.37953 * 120.05906 * 106.11935 * 13 12 9 15 15 C 1.38390 * 120.12025 * 179.72701 * 14 13 12 16 16 C 1.38347 * 120.24177 * 0.54760 * 15 14 13 17 17 C 1.38000 * 120.12559 * 359.72800 * 16 15 14 18 18 C 1.39368 * 119.87191 * 0.02562 * 17 16 15 19 Xx 1.57004 * 120.11878 * 180.02562 * 18 17 16 20 19 O 1.41996 * 119.99708 * 311.50437 * 19 18 17 21 20 O 1.41997 * 119.99965 * 131.50303 * 19 18 17 22 21 C 1.50702 * 109.47367 * 79.72351 * 8 7 6 23 22 O 1.21924 * 119.99718 * 78.13675 * 22 8 7 24 23 O 1.21924 * 120.00441 * 258.14733 * 22 8 7 25 24 C 1.38128 * 120.05434 * 0.02562 * 7 6 5 26 25 H 1.08997 * 109.46893 * 60.00577 * 1 2 3 27 26 H 1.09001 * 109.46897 * 179.97438 * 1 2 3 28 27 H 1.08998 * 109.47188 * 299.99878 * 1 2 3 29 28 H 1.08001 * 120.02601 * 359.95880 * 4 3 2 30 29 H 1.07999 * 119.97344 * 180.02562 * 5 4 3 31 30 H 1.07999 * 119.94049 * 180.02562 * 6 5 4 32 31 H 1.09001 * 109.47762 * 199.72617 * 8 7 6 33 32 H 1.08998 * 109.47343 * 303.80941 * 12 9 8 34 33 H 1.09010 * 109.46576 * 63.80994 * 12 9 8 35 34 H 1.07998 * 119.93687 * 359.97438 * 14 13 12 36 35 H 1.07998 * 119.87889 * 180.27844 * 15 14 13 37 36 H 1.07999 * 119.93783 * 179.75218 * 16 15 14 38 37 H 1.07997 * 120.06053 * 179.97438 * 17 16 15 39 38 H 0.96702 * 114.00688 * 4.90119 * 20 19 18 40 39 H 0.96702 * 114.00254 * 359.97438 * 21 19 18 41 40 H 1.08002 * 120.02583 * 179.97438 * 25 7 6 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 2.0459 1.2109 0.0000 4 6 1.2916 2.3749 0.0005 5 6 1.9212 3.6048 0.0011 6 6 3.3019 3.6758 0.0005 7 6 4.0562 2.5168 0.0000 8 6 5.5609 2.5978 0.0057 9 7 5.9964 3.6819 -0.8849 10 1 5.6000 3.5431 -1.8024 11 1 5.6850 4.5672 -0.5144 12 6 7.4623 3.6791 -0.9794 13 6 7.9139 4.8474 -1.8174 14 6 8.4987 5.9432 -1.2172 15 6 8.9191 7.0143 -1.9861 16 6 8.7453 6.9975 -3.3585 17 6 8.1564 5.9089 -3.9688 18 6 7.7359 4.8254 -3.1999 19 8 6.0176 3.7723 -4.8274 20 8 7.5078 2.2718 -3.5717 21 6 6.0439 2.8740 1.4063 22 8 6.0879 1.9715 2.2250 23 8 6.3904 3.9998 1.7209 24 6 3.4315 1.2848 -0.0005 25 1 -0.3633 0.5137 -0.8900 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 0.2130 2.3199 0.0003 29 1 1.3343 4.5114 0.0019 30 1 3.7921 4.6381 0.0014 31 1 5.9772 1.6524 -0.3423 32 1 7.8909 3.7612 0.0194 33 1 7.7947 2.7499 -1.4423 34 1 8.6323 5.9636 -0.1457 35 1 9.3804 7.8683 -1.5126 36 1 9.0716 7.8378 -3.9534 37 1 8.0210 5.8971 -5.0402 38 1 5.8366 4.6995 -5.0339 39 1 8.2248 2.2441 -2.9233 40 1 4.0211 0.3799 -0.0014 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) 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 REAL300018346598.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 23:56:38 Heat of formation + Delta-G solvation = 90.491126 kcal Electronic energy + Delta-G solvation = -27114.158413 eV Core-core repulsion = 23019.942097 eV Total energy + Delta-G solvation = -4094.216315 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 1.81 seconds Orbital eigenvalues (eV) -42.81606 -41.26194 -40.60500 -38.42159 -38.35001 -34.54326 -34.52803 -33.90348 -33.65936 -32.72071 -32.32556 -31.41344 -28.71409 -28.20055 -27.28164 -24.43549 -23.92755 -23.32620 -22.74372 -21.19770 -19.69250 -19.61726 -18.57253 -17.92599 -17.56053 -17.29311 -17.22566 -16.83383 -16.72669 -16.53697 -16.24849 -15.90079 -15.83782 -15.64905 -15.20954 -14.95550 -14.83613 -14.71744 -14.43337 -14.31897 -13.85666 -13.74124 -13.67121 -13.24198 -12.97873 -12.84253 -12.19245 -12.14669 -12.00870 -11.94684 -11.20079 -11.11996 -10.57139 -10.35632 -9.86156 -9.69662 -9.41512 -9.21970 -7.10593 -3.41155 -1.13446 -0.83807 -0.02040 0.31748 0.69251 1.55144 1.94532 2.19203 2.41111 2.47379 2.64895 2.76437 2.86765 2.98666 3.19552 3.21060 3.22976 3.31859 3.46627 3.64543 3.71883 3.82373 3.89885 3.90890 3.93678 4.02212 4.12173 4.17192 4.19014 4.20385 4.30007 4.38414 4.42068 4.48629 4.54266 4.62635 4.85708 5.11963 5.25005 5.28490 5.49873 5.54539 5.76164 6.33047 8.26475 8.54598 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.025 3.975 2 O -0.313 6.313 3 C 0.138 3.862 4 C -0.198 4.198 5 C -0.069 4.069 6 C -0.159 4.159 7 C -0.062 4.062 8 C -0.005 4.005 9 N -0.480 5.480 10 H 0.418 0.582 11 H 0.425 0.575 12 C 0.038 3.962 13 C -0.139 4.139 14 C -0.048 4.048 15 C -0.109 4.109 16 C -0.060 4.060 17 C -0.116 4.116 18 C 0.166 3.834 19 O -0.515 6.515 20 O -0.538 6.538 21 C 0.502 3.498 22 O -0.624 6.624 23 O -0.668 6.668 24 C -0.118 4.118 25 H 0.057 0.943 26 H 0.104 0.896 27 H 0.058 0.942 28 H 0.134 0.866 29 H 0.133 0.867 30 H 0.121 0.879 31 H 0.142 0.858 32 H 0.161 0.839 33 H 0.140 0.860 34 H 0.172 0.828 35 H 0.158 0.842 36 H 0.163 0.837 37 H 0.166 0.834 38 H 0.333 0.667 39 H 0.325 0.675 40 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.551 10.645 -9.469 14.331 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 -0.069 4.069 2 O -0.226 6.226 3 C 0.092 3.908 4 C -0.217 4.217 5 C -0.087 4.087 6 C -0.178 4.178 7 C -0.062 4.062 8 C -0.111 4.111 9 N 0.027 4.973 10 H 0.249 0.751 11 H 0.259 0.741 12 C -0.084 4.084 13 C -0.140 4.140 14 C -0.066 4.066 15 C -0.126 4.126 16 C -0.078 4.078 17 C -0.134 4.134 18 C 0.146 3.854 19 O -0.337 6.337 20 O -0.362 6.362 21 C 0.330 3.670 22 O -0.532 6.532 23 O -0.584 6.584 24 C -0.137 4.137 25 H 0.076 0.924 26 H 0.122 0.878 27 H 0.077 0.923 28 H 0.152 0.848 29 H 0.151 0.849 30 H 0.139 0.861 31 H 0.159 0.841 32 H 0.179 0.821 33 H 0.158 0.842 34 H 0.190 0.810 35 H 0.176 0.824 36 H 0.181 0.819 37 H 0.183 0.817 38 H 0.166 0.834 39 H 0.160 0.840 40 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges 1.474 9.412 -9.268 13.291 hybrid contribution -0.643 0.236 -0.618 0.922 sum 0.831 9.648 -9.885 13.838 Atomic orbital electron populations 1.23143 0.77742 1.04542 1.01522 1.86116 1.21864 1.26366 1.88205 1.18930 0.92010 0.84619 0.95230 1.21388 1.00610 0.92278 1.07443 1.20869 0.93940 0.97469 0.96390 1.20733 0.94633 0.96867 1.05579 1.18927 0.91391 0.93917 1.02001 1.24295 0.95404 0.91066 1.00314 1.44049 1.14848 1.19935 1.18432 0.75052 0.74058 1.22706 0.78822 0.99893 1.07005 1.20046 1.06499 0.97954 0.89469 1.21612 0.93596 0.89261 1.02160 1.21796 0.97789 0.99266 0.93787 1.21627 0.94808 0.96270 0.95121 1.21714 0.98432 0.89692 1.03556 1.30731 0.94512 0.74799 0.85359 1.94102 1.56818 1.21514 1.61313 1.94181 1.56361 1.20762 1.64868 1.17815 0.78755 0.87260 0.83136 1.90913 1.62203 1.50970 1.49147 1.90811 1.60354 1.27256 1.79944 1.20151 0.91796 0.97868 1.03869 0.92434 0.87765 0.92300 0.84796 0.84921 0.86123 0.84073 0.82080 0.84250 0.81048 0.82394 0.81911 0.81659 0.83381 0.84037 0.84200 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 0.03 -0.02 9.81 101.05 0.99 0.97 16 2 O -0.31 -0.96 10.50 -19.43 -0.20 -1.16 16 3 C 0.14 0.41 6.69 -39.22 -0.26 0.15 16 4 C -0.20 -0.20 9.04 -39.44 -0.36 -0.56 16 5 C -0.07 0.00 10.04 -39.60 -0.40 -0.40 16 6 C -0.16 0.02 9.30 -39.56 -0.37 -0.35 16 7 C -0.06 -0.09 4.83 -104.65 -0.50 -0.59 16 8 C -0.01 0.00 2.52 -70.02 -0.18 -0.18 16 9 N -0.48 2.82 1.26 -110.46 -0.14 2.68 16 10 H 0.42 -3.14 8.52 -39.29 -0.33 -3.48 16 11 H 0.42 -2.95 6.47 -39.29 -0.25 -3.20 16 12 C 0.04 -0.25 4.89 -4.98 -0.02 -0.27 16 13 C -0.14 1.10 5.36 -104.29 -0.56 0.54 16 14 C -0.05 0.41 9.66 -39.63 -0.38 0.03 16 15 C -0.11 1.01 10.04 -39.48 -0.40 0.61 16 16 C -0.06 0.57 10.03 -39.63 -0.40 0.17 16 17 C -0.12 0.97 9.88 -39.25 -0.39 0.58 16 18 C 0.17 -1.13 8.81 -38.73 -0.34 -1.47 16 19 O -0.51 -0.33 17.89 -57.73 -1.03 -1.37 16 20 O -0.54 -0.46 16.98 -57.73 -0.98 -1.44 16 21 C 0.50 4.02 6.42 36.01 0.23 4.25 16 22 O -0.62 -9.05 18.00 -20.23 -0.36 -9.42 16 23 O -0.67 -6.04 15.74 -20.23 -0.32 -6.36 16 24 C -0.12 -0.37 9.61 -39.43 -0.38 -0.75 16 25 H 0.06 -0.12 7.66 -51.93 -0.40 -0.52 16 26 H 0.10 -0.23 8.14 -51.93 -0.42 -0.65 16 27 H 0.06 -0.09 7.66 -51.93 -0.40 -0.48 16 28 H 0.13 -0.14 6.30 -52.49 -0.33 -0.47 16 29 H 0.13 -0.32 8.06 -52.49 -0.42 -0.75 16 30 H 0.12 -0.36 6.75 -52.49 -0.35 -0.72 16 31 H 0.14 -0.14 7.96 -51.93 -0.41 -0.56 16 32 H 0.16 -0.74 6.07 -51.93 -0.32 -1.06 16 33 H 0.14 -1.02 5.00 -51.92 -0.26 -1.28 16 34 H 0.17 -1.51 7.99 -52.49 -0.42 -1.93 16 35 H 0.16 -1.69 8.06 -52.49 -0.42 -2.12 16 36 H 0.16 -1.86 8.06 -52.49 -0.42 -2.28 16 37 H 0.17 -1.53 8.06 -52.49 -0.42 -1.95 16 38 H 0.33 -1.46 8.83 45.56 0.40 -1.06 16 39 H 0.32 -1.12 6.60 45.56 0.30 -0.82 16 40 H 0.14 0.41 8.03 -52.49 -0.42 -0.01 16 LS Contribution 341.53 15.07 5.15 5.15 Total: 0.00 -25.60 341.53 -6.91 -32.51 By element: Atomic # 1 Polarization: -18.01 SS G_CDS: -5.31 Total: -23.32 kcal Atomic # 6 Polarization: 6.44 SS G_CDS: -3.71 Total: 2.73 kcal Atomic # 7 Polarization: 2.82 SS G_CDS: -0.14 Total: 2.68 kcal Atomic # 8 Polarization: -16.85 SS G_CDS: -2.90 Total: -19.75 kcal Total LS contribution 5.15 Total: 5.15 kcal Total: -25.60 -6.91 -32.51 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. REAL300018346598.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 123.002 kcal (2) G-P(sol) polarization free energy of solvation -25.596 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 97.406 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.915 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -32.511 kcal (6) G-S(sol) free energy of system = (1) + (5) 90.491 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.81 seconds