Wall clock time and date at job start Fri Jan 17 2020 01:13:47 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 1.22289 * 1 3 3 O 1.22289 * 120.00051 * 2 1 4 4 C 1.47557 * 120.00123 * 179.97438 * 2 1 3 5 5 C 1.39763 * 120.09699 * 0.02562 * 4 2 1 6 6 C 1.38023 * 120.08063 * 179.97438 * 5 4 2 7 7 C 1.38148 * 120.29111 * 0.02562 * 6 5 4 8 8 C 1.39477 * 120.19671 * 359.97438 * 7 6 5 9 9 C 1.48413 * 120.04248 * 179.97438 * 8 7 6 10 10 C 1.39306 * 120.12261 * 236.67476 * 9 8 7 11 11 C 1.38036 * 119.88088 * 180.27146 * 10 9 8 12 12 C 1.38306 * 120.11700 * 359.75022 * 11 10 9 13 13 C 1.38339 * 120.24037 * 359.97438 * 12 11 10 14 14 C 1.37994 * 120.12255 * 359.97438 * 13 12 11 15 15 C 1.50706 * 120.06205 * 180.02562 * 14 13 12 16 16 N 1.46904 * 109.47054 * 254.56454 * 15 14 13 17 17 H 1.00895 * 109.47032 * 304.44284 * 16 15 14 18 18 H 1.00896 * 109.46984 * 64.44160 * 16 15 14 19 19 C 1.46897 * 109.47078 * 184.44089 * 16 15 14 20 20 C 1.50698 * 109.47222 * 179.97438 * 19 16 15 21 21 C 1.38363 * 119.87946 * 269.72750 * 20 19 16 22 22 C 1.37978 * 120.12505 * 179.76627 * 21 20 19 23 23 C 1.39386 * 119.87158 * 0.52565 * 22 21 20 24 Xx 1.57005 * 120.12150 * 179.70261 * 23 22 21 25 24 O 1.41997 * 120.00059 * 180.02562 * 24 23 22 26 25 O 1.42003 * 119.99501 * 0.02756 * 24 23 22 27 26 C 1.39388 * 119.76260 * 359.72795 * 23 22 21 28 27 C 1.37980 * 119.87376 * 359.97438 * 27 23 22 29 28 C 1.39029 * 119.91398 * 0.26053 * 8 7 6 30 29 H 1.07997 * 119.96186 * 359.97438 * 5 4 2 31 30 H 1.08002 * 119.85747 * 179.97438 * 6 5 4 32 31 H 1.08003 * 119.89830 * 180.02562 * 7 6 5 33 32 H 1.08005 * 120.06217 * 0.02758 * 10 9 8 34 33 H 1.07995 * 119.94386 * 179.76658 * 11 10 9 35 34 H 1.07996 * 119.87546 * 179.97438 * 12 11 10 36 35 H 1.08002 * 119.93644 * 180.02562 * 13 12 11 37 36 H 1.08999 * 109.46925 * 14.55718 * 15 14 13 38 37 H 1.08993 * 109.47412 * 134.56440 * 15 14 13 39 38 H 1.09003 * 109.46798 * 299.99701 * 19 16 15 40 39 H 1.08996 * 109.47302 * 59.99896 * 19 16 15 41 40 H 1.08002 * 119.93731 * 0.02562 * 21 20 19 42 41 H 1.07996 * 120.06387 * 180.23592 * 22 21 20 43 42 H 0.96706 * 113.99721 * 180.02562 * 25 24 23 44 43 H 0.96703 * 113.99873 * 180.02562 * 26 24 23 45 44 H 1.08001 * 120.06525 * 180.02562 * 27 23 22 46 45 H 1.08004 * 119.94015 * 180.02562 * 28 27 23 47 46 H 1.07994 * 120.14236 * 179.74952 * 29 8 7 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 1.2229 0.0000 0.0000 3 8 1.8343 1.0590 0.0000 4 6 1.9607 -1.2779 0.0006 5 6 1.2640 -2.4894 0.0006 6 6 1.9544 -3.6845 0.0006 7 6 3.3359 -3.6911 0.0011 8 6 4.0432 -2.4890 0.0011 9 6 5.5273 -2.5001 0.0023 10 6 6.2305 -1.8429 1.0093 11 6 7.6108 -1.8516 1.0024 12 6 8.2956 -2.5157 0.0009 13 6 7.6022 -3.1748 -0.9984 14 6 6.2222 -3.1733 -1.0005 15 6 5.4682 -3.8922 -2.0895 16 7 4.9064 -2.9101 -3.0265 17 1 4.3355 -2.2503 -2.5199 18 1 5.6567 -2.4195 -3.4895 19 6 4.0835 -3.6028 -4.0269 20 6 3.5067 -2.5953 -4.9877 21 6 2.2782 -2.0160 -4.7238 22 6 1.7475 -1.0894 -5.5976 23 6 2.4464 -0.7454 -6.7535 24 8 2.5586 0.6511 -8.9325 25 8 0.5867 0.9033 -7.4843 26 6 3.6811 -1.3361 -7.0172 27 6 4.2051 -2.2570 -6.1333 28 6 3.3561 -1.2803 0.0061 29 1 0.1840 -2.4906 0.0006 30 1 1.4124 -4.6187 0.0010 31 1 3.8698 -4.6300 0.0007 32 1 5.6968 -1.3241 1.7919 33 1 8.1571 -1.3393 1.7805 34 1 9.3756 -2.5197 -0.0009 35 1 8.1419 -3.6921 -1.7778 36 1 6.1472 -4.5567 -2.6237 37 1 4.6608 -4.4761 -1.6478 38 1 4.7004 -4.3156 -4.5742 39 1 3.2730 -4.1328 -3.5267 40 1 1.7356 -2.2864 -3.8300 41 1 0.7904 -0.6349 -5.3887 42 1 2.1092 1.3040 -9.4865 43 1 0.2989 1.5349 -8.1577 44 1 4.2269 -1.0729 -7.9111 45 1 5.1619 -2.7150 -6.3363 46 1 3.9001 -0.3474 0.0102 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300018588345.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:13:47 Heat of formation + Delta-G solvation = 158.568589 kcal Electronic energy + Delta-G solvation = -32268.980729 eV Core-core repulsion = 27827.956485 eV Total energy + Delta-G solvation = -4441.024244 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.158 amu Computer time = 5.27 seconds Orbital eigenvalues (eV) -43.31814 -41.57860 -40.31126 -39.69044 -37.73443 -34.96275 -33.99795 -33.47793 -33.44294 -33.23022 -32.88538 -32.63188 -31.62449 -30.30189 -28.70610 -27.69099 -25.07752 -24.80455 -24.36433 -23.81841 -23.11986 -22.30608 -21.31847 -20.08159 -19.54710 -18.92600 -17.96255 -17.60396 -17.50116 -17.37744 -16.98425 -16.91378 -16.57583 -15.92750 -15.81939 -15.81626 -15.73110 -15.21664 -15.12234 -15.00663 -14.91061 -14.85413 -14.63746 -14.54806 -14.51265 -14.46964 -14.21049 -13.75264 -13.36950 -13.28836 -13.01802 -12.75497 -12.42295 -11.90879 -11.55060 -11.38139 -11.33495 -11.27144 -10.68652 -10.61112 -10.08166 -9.77698 -9.51880 -8.90767 -8.75583 -8.57938 -6.40149 -3.30081 -1.54066 -1.02411 -0.80007 -0.38440 0.00149 0.28206 0.43163 1.23267 1.40682 1.63116 1.73044 2.05755 2.21299 2.24587 2.45337 2.58307 2.63700 2.64642 2.67107 2.76293 2.88771 3.02598 3.07363 3.09770 3.34063 3.54780 3.62514 3.70894 3.73078 3.78934 3.86190 3.91139 3.96756 4.02876 4.19069 4.29330 4.33023 4.37969 4.50612 4.55768 4.67063 4.73692 4.78620 4.90449 4.96465 5.07411 5.15222 5.31209 5.41752 5.65387 5.96171 6.10143 6.34144 6.53215 9.24654 9.59063 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.673 6.673 2 C 0.511 3.489 3 O -0.677 6.677 4 C -0.120 4.120 5 C -0.071 4.071 6 C -0.133 4.133 7 C -0.130 4.130 8 C -0.119 4.119 9 C 0.001 3.999 10 C -0.102 4.102 11 C -0.081 4.081 12 C -0.123 4.123 13 C -0.086 4.086 14 C -0.162 4.162 15 C 0.042 3.958 16 N -0.512 5.512 17 H 0.433 0.567 18 H 0.426 0.574 19 C 0.047 3.953 20 C -0.161 4.161 21 C -0.043 4.043 22 C -0.101 4.101 23 C 0.328 3.672 24 O -0.654 6.654 25 O -0.622 6.622 26 C -0.109 4.109 27 C -0.055 4.055 28 C -0.071 4.071 29 H 0.135 0.865 30 H 0.125 0.875 31 H 0.119 0.881 32 H 0.137 0.863 33 H 0.135 0.865 34 H 0.133 0.867 35 H 0.132 0.868 36 H 0.138 0.862 37 H 0.143 0.857 38 H 0.148 0.852 39 H 0.148 0.852 40 H 0.173 0.827 41 H 0.183 0.817 42 H 0.342 0.658 43 H 0.346 0.654 44 H 0.179 0.821 45 H 0.169 0.831 46 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.087 -20.159 -9.671 30.057 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 -0.588 6.588 2 C 0.345 3.655 3 O -0.593 6.593 4 C -0.123 4.123 5 C -0.089 4.089 6 C -0.151 4.151 7 C -0.148 4.148 8 C -0.119 4.119 9 C 0.000 4.000 10 C -0.120 4.120 11 C -0.099 4.099 12 C -0.141 4.141 13 C -0.105 4.105 14 C -0.163 4.163 15 C -0.079 4.079 16 N -0.003 5.003 17 H 0.267 0.733 18 H 0.258 0.742 19 C -0.074 4.074 20 C -0.162 4.162 21 C -0.061 4.061 22 C -0.119 4.119 23 C 0.314 3.686 24 O -0.483 6.483 25 O -0.452 6.452 26 C -0.126 4.126 27 C -0.073 4.073 28 C -0.090 4.090 29 H 0.153 0.847 30 H 0.143 0.857 31 H 0.137 0.863 32 H 0.155 0.845 33 H 0.153 0.847 34 H 0.151 0.849 35 H 0.149 0.851 36 H 0.156 0.844 37 H 0.161 0.839 38 H 0.166 0.834 39 H 0.166 0.834 40 H 0.190 0.810 41 H 0.200 0.800 42 H 0.178 0.822 43 H 0.182 0.818 44 H 0.196 0.804 45 H 0.186 0.814 46 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges 20.359 -21.101 -8.763 30.603 hybrid contribution -0.734 1.650 -1.006 2.067 sum 19.625 -19.451 -9.768 29.307 Atomic orbital electron populations 1.90811 1.16998 1.89908 1.61077 1.16775 0.86217 0.84633 0.77837 1.90794 1.73798 1.33197 1.61531 1.23182 0.94234 1.00359 0.94495 1.21829 1.01657 0.91204 0.94201 1.21169 0.93763 0.98416 1.01737 1.21097 0.94249 0.96069 1.03337 1.18805 0.90421 0.94213 1.08483 1.18775 0.92185 0.95334 0.93670 1.21528 0.94183 0.98138 0.98154 1.21489 0.94259 0.96266 0.97877 1.21318 1.00835 0.97466 0.94469 1.20973 0.92207 0.98214 0.99060 1.19318 0.93828 1.05267 0.97845 1.22713 1.03032 0.91245 0.90872 1.44647 1.19178 1.19256 1.17202 0.73251 0.74189 1.22505 0.99294 0.95254 0.90388 1.19857 0.97309 1.01231 0.97808 1.21318 0.94052 0.92269 0.98505 1.21787 1.04312 0.96402 0.89379 1.29051 0.87620 0.75748 0.76177 1.93438 1.44402 1.65150 1.45343 1.93463 1.42441 1.65394 1.43853 1.21629 0.93159 0.94909 1.02950 1.21094 1.00349 0.94730 0.91122 1.21691 0.94428 0.96573 0.96277 0.84689 0.85712 0.86271 0.84479 0.84723 0.84914 0.85059 0.84389 0.83900 0.83417 0.83431 0.81010 0.79985 0.82188 0.81754 0.80427 0.81411 0.84843 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -14.51 17.24 -20.53 -0.35 -14.87 16 2 C 0.51 8.96 8.01 34.53 0.28 9.24 16 3 O -0.68 -14.17 17.24 -20.53 -0.35 -14.52 16 4 C -0.12 -0.95 5.87 -105.04 -0.62 -1.56 16 5 C -0.07 -0.30 9.59 -39.09 -0.37 -0.67 16 6 C -0.13 0.22 10.02 -39.69 -0.40 -0.18 16 7 C -0.13 0.61 7.95 -39.15 -0.31 0.29 16 8 C -0.12 0.41 3.69 -104.95 -0.39 0.03 16 9 C 0.00 -0.01 5.33 -104.90 -0.56 -0.56 16 10 C -0.10 0.38 9.62 -39.26 -0.38 0.00 16 11 C -0.08 0.42 10.03 -39.63 -0.40 0.02 16 12 C -0.12 0.90 10.04 -39.52 -0.40 0.50 16 13 C -0.09 0.89 9.66 -39.63 -0.38 0.51 16 14 C -0.16 1.79 5.40 -104.30 -0.56 1.22 16 15 C 0.04 -0.71 4.96 -4.97 -0.02 -0.73 16 16 N -0.51 9.51 1.74 -116.34 -0.20 9.30 16 17 H 0.43 -6.75 7.19 -39.29 -0.28 -7.03 16 18 H 0.43 -9.09 8.70 -39.29 -0.34 -9.43 16 19 C 0.05 -0.90 5.49 -4.98 -0.03 -0.93 16 20 C -0.16 2.30 5.36 -104.53 -0.56 1.74 16 21 C -0.04 0.43 9.68 -39.63 -0.38 0.04 16 22 C -0.10 0.50 9.75 -39.25 -0.38 0.11 16 23 C 0.33 -0.97 9.80 -38.73 -0.38 -1.35 16 24 O -0.65 -3.38 17.25 -57.73 -1.00 -4.38 16 25 O -0.62 -3.91 17.25 -57.73 -1.00 -4.91 16 26 C -0.11 0.83 9.75 -39.25 -0.38 0.45 16 27 C -0.05 0.73 9.68 -39.63 -0.38 0.35 16 28 C -0.07 -0.19 9.15 -38.80 -0.35 -0.54 16 29 H 0.14 0.86 7.64 -52.49 -0.40 0.46 16 30 H 0.12 -0.46 8.06 -52.49 -0.42 -0.89 16 31 H 0.12 -0.94 6.95 -52.48 -0.36 -1.30 16 32 H 0.14 -0.28 8.06 -52.48 -0.42 -0.70 16 33 H 0.13 -0.77 8.06 -52.49 -0.42 -1.20 16 34 H 0.13 -1.10 8.06 -52.49 -0.42 -1.53 16 35 H 0.13 -1.76 8.00 -52.49 -0.42 -2.18 16 36 H 0.14 -2.80 7.95 -51.93 -0.41 -3.21 16 37 H 0.14 -2.34 5.06 -51.93 -0.26 -2.60 16 38 H 0.15 -3.31 8.08 -51.93 -0.42 -3.73 16 39 H 0.15 -2.87 8.06 -51.93 -0.42 -3.29 16 40 H 0.17 -1.85 8.06 -52.49 -0.42 -2.27 16 41 H 0.18 -0.46 7.77 -52.49 -0.41 -0.87 16 42 H 0.34 1.04 8.90 45.56 0.41 1.45 16 43 H 0.35 1.27 8.90 45.56 0.41 1.68 16 44 H 0.18 -1.24 7.77 -52.49 -0.41 -1.65 16 45 H 0.17 -2.95 8.06 -52.48 -0.42 -3.37 16 46 H 0.13 0.58 7.64 -52.49 -0.40 0.18 16 LS Contribution 396.50 15.07 5.98 5.98 Total: 0.00 -46.35 396.50 -10.56 -56.91 By element: Atomic # 1 Polarization: -35.22 SS G_CDS: -6.27 Total: -41.49 kcal Atomic # 6 Polarization: 15.34 SS G_CDS: -7.37 Total: 7.97 kcal Atomic # 7 Polarization: 9.51 SS G_CDS: -0.20 Total: 9.30 kcal Atomic # 8 Polarization: -35.98 SS G_CDS: -2.70 Total: -38.68 kcal Total LS contribution 5.98 Total: 5.98 kcal Total: -46.35 -10.56 -56.91 kcal The number of atoms in the molecule is 46 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. REAL300018588345.mol2 47 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 215.479 kcal (2) G-P(sol) polarization free energy of solvation -46.350 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.129 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.561 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.911 kcal (6) G-S(sol) free energy of system = (1) + (5) 158.569 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.27 seconds