Wall clock time and date at job start Thu Jan 16 2020 23:36:15 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 1.21919 * 1 3 3 O 1.21918 * 120.00290 * 2 1 4 4 C 1.50700 * 119.99519 * 179.97438 * 2 1 3 5 5 C 1.53004 * 109.47266 * 90.00306 * 4 2 1 6 6 C 1.53001 * 109.47041 * 63.91287 * 5 4 2 7 7 C 1.53209 * 109.53433 * 185.60861 * 6 5 4 8 8 C 1.53177 * 109.03839 * 183.12001 * 7 6 5 9 9 C 1.53096 * 109.16521 * 56.98271 * 8 7 6 10 10 O 1.42907 * 109.41159 * 302.39096 * 9 8 7 11 11 C 1.42902 * 114.10025 * 61.15539 * 10 9 8 12 12 N 1.46898 * 109.47429 * 329.99821 * 4 2 1 13 13 H 1.00907 * 109.46946 * 53.89487 * 12 4 2 14 14 H 1.00899 * 109.47223 * 173.88822 * 12 4 2 15 15 C 1.46891 * 109.47314 * 293.89518 * 12 4 2 16 16 C 1.50695 * 109.47474 * 179.97438 * 15 12 4 17 17 C 1.38369 * 119.87600 * 269.72395 * 16 15 12 18 18 C 1.37979 * 120.11990 * 179.76400 * 17 16 15 19 19 C 1.39390 * 119.87699 * 0.53272 * 18 17 16 20 Xx 1.56998 * 120.12199 * 179.70581 * 19 18 17 21 20 O 1.41998 * 120.00263 * 180.02562 * 20 19 18 22 21 O 1.42004 * 119.99916 * 0.02562 * 20 19 18 23 22 C 1.39391 * 119.75859 * 359.72106 * 19 18 17 24 23 C 1.37979 * 119.87460 * 0.02562 * 23 19 18 25 24 H 1.09006 * 109.46793 * 209.99654 * 4 2 1 26 25 H 1.09002 * 109.46811 * 303.91504 * 5 4 2 27 26 H 1.08997 * 109.47260 * 183.91457 * 5 4 2 28 27 H 1.08992 * 109.57672 * 305.76806 * 6 5 4 29 28 H 1.08998 * 109.54032 * 63.24982 * 7 6 5 30 29 H 1.08998 * 109.61065 * 303.02983 * 7 6 5 31 30 H 1.08996 * 109.52862 * 297.07448 * 8 7 6 32 31 H 1.09007 * 109.51871 * 176.88093 * 8 7 6 33 32 H 1.08998 * 109.48076 * 182.40421 * 9 8 7 34 33 H 1.09005 * 109.48047 * 62.36709 * 9 8 7 35 34 H 1.09000 * 109.48055 * 58.82601 * 11 10 9 36 35 H 1.09000 * 109.47933 * 178.84198 * 11 10 9 37 36 H 1.09009 * 109.47119 * 299.99917 * 15 12 4 38 37 H 1.09005 * 109.47255 * 59.99575 * 15 12 4 39 38 H 1.08004 * 119.94357 * 0.02562 * 17 16 15 40 39 H 1.08003 * 120.06399 * 180.23976 * 18 17 16 41 40 H 0.96696 * 114.00530 * 179.97438 * 21 20 19 42 41 H 0.96700 * 113.99911 * 180.02562 * 22 20 19 43 42 H 1.07995 * 120.06346 * 180.02562 * 23 19 18 44 43 H 1.07995 * 119.93844 * 180.02562 * 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 6 2.2276 -1.7475 -1.4417 6 6 3.1357 -0.7294 -2.1344 7 6 3.2788 -1.0948 -3.6154 8 6 4.2510 -0.1152 -4.2800 9 6 5.5903 -0.1560 -3.5395 10 8 5.3815 0.1630 -2.1623 11 6 4.5182 -0.7465 -1.4770 12 7 1.1787 -2.3286 0.6935 13 1 0.2596 -2.3785 0.2799 14 1 1.6354 -3.2242 0.6071 15 6 1.0577 -1.9756 2.1143 16 6 0.2427 -3.0252 2.8251 17 6 -1.1309 -2.8861 2.9168 18 6 -1.8825 -3.8465 3.5622 19 6 -1.2544 -4.9527 4.1321 20 8 -1.4607 -7.1710 5.4539 21 8 -3.5137 -5.9081 4.9646 22 6 0.1303 -5.0850 4.0413 23 6 0.8715 -4.1212 3.3890 24 1 2.9251 -1.1746 0.5143 25 1 1.2793 -1.8108 -1.9754 26 1 2.7107 -2.7246 -1.4421 27 1 2.7023 0.2666 -2.0453 28 1 2.3059 -1.0300 -4.1025 29 1 3.6652 -2.1099 -3.7061 30 1 3.8401 0.8933 -4.2342 31 1 4.4015 -0.4014 -5.3210 32 1 6.2724 0.5702 -3.9816 33 1 6.0200 -1.1545 -3.6202 34 1 4.9338 -1.7527 -1.5308 35 1 4.4282 -0.4457 -0.4332 36 1 2.0505 -1.9217 2.5611 37 1 0.5643 -1.0081 2.2076 38 1 -1.6161 -2.0264 2.4787 39 1 -2.9550 -3.7390 3.6299 40 1 -2.0650 -7.7882 5.8885 41 1 -3.9493 -6.6292 5.4394 42 1 0.6220 -5.9403 4.4807 43 1 1.9443 -4.2229 3.3176 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 REAL300018120313.mol2 44 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 23:36:15 Heat of formation + Delta-G solvation = 29.999212 kcal Electronic energy + Delta-G solvation = -26148.934194 eV Core-core repulsion = 22125.697936 eV Total energy + Delta-G solvation = -4023.236258 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 0.96 seconds Orbital eigenvalues (eV) -42.92469 -41.19851 -40.18790 -38.55537 -36.04444 -34.61711 -34.09352 -33.41203 -33.22835 -32.98308 -32.62585 -30.02293 -27.60890 -26.34834 -25.90903 -24.94169 -23.61140 -22.95466 -21.62610 -20.99177 -19.85007 -19.06126 -18.12304 -17.47634 -17.30650 -17.23477 -16.99384 -16.84750 -16.22643 -15.86272 -15.73776 -15.68616 -15.58581 -15.38313 -15.09108 -15.06793 -14.78068 -14.50535 -14.31282 -14.16969 -13.86793 -13.67997 -13.39248 -13.26091 -12.85761 -12.23946 -12.07685 -11.70054 -11.46365 -11.32755 -11.28312 -11.27748 -11.25331 -10.43165 -10.09629 -9.97011 -9.77720 -9.55492 -6.42636 -3.29238 -1.36006 -0.96766 0.34821 1.34155 1.85357 2.21398 2.34693 2.49707 2.66087 2.69152 2.81926 2.86201 2.90112 2.98195 3.22620 3.44346 3.56761 3.59317 3.61882 3.65760 3.76319 3.82295 3.86401 3.87497 3.92987 3.99425 4.08321 4.14267 4.16658 4.26072 4.31518 4.41393 4.42056 4.49581 4.55780 4.69304 4.84432 4.93858 5.09020 5.12579 5.39318 6.25088 6.33260 6.51947 8.19951 8.44402 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.493 3.507 3 O -0.626 6.626 4 C -0.062 4.062 5 C -0.115 4.115 6 C -0.122 4.122 7 C -0.116 4.116 8 C -0.158 4.158 9 C 0.058 3.942 10 O -0.374 6.374 11 C 0.069 3.931 12 N -0.485 5.485 13 H 0.430 0.570 14 H 0.409 0.591 15 C 0.048 3.952 16 C -0.143 4.143 17 C -0.044 4.044 18 C -0.106 4.106 19 C 0.328 3.672 20 O -0.654 6.654 21 O -0.646 6.646 22 C -0.109 4.109 23 C -0.055 4.055 24 H 0.132 0.868 25 H 0.087 0.913 26 H 0.075 0.925 27 H 0.108 0.892 28 H 0.070 0.930 29 H 0.062 0.938 30 H 0.076 0.924 31 H 0.075 0.925 32 H 0.095 0.905 33 H 0.049 0.951 34 H 0.045 0.955 35 H 0.094 0.906 36 H 0.140 0.860 37 H 0.153 0.847 38 H 0.178 0.822 39 H 0.180 0.820 40 H 0.341 0.659 41 H 0.342 0.658 42 H 0.178 0.822 43 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.621 -8.995 -0.557 10.128 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 0.322 3.678 3 O -0.535 6.535 4 C -0.167 4.167 5 C -0.153 4.153 6 C -0.142 4.142 7 C -0.153 4.153 8 C -0.196 4.196 9 C -0.019 4.019 10 O -0.292 6.292 11 C -0.008 4.008 12 N 0.024 4.976 13 H 0.265 0.735 14 H 0.239 0.761 15 C -0.074 4.074 16 C -0.144 4.144 17 C -0.062 4.062 18 C -0.124 4.124 19 C 0.315 3.685 20 O -0.483 6.483 21 O -0.475 6.475 22 C -0.127 4.127 23 C -0.073 4.073 24 H 0.150 0.850 25 H 0.106 0.894 26 H 0.093 0.907 27 H 0.127 0.873 28 H 0.089 0.911 29 H 0.081 0.919 30 H 0.095 0.905 31 H 0.094 0.906 32 H 0.113 0.887 33 H 0.067 0.933 34 H 0.063 0.937 35 H 0.112 0.888 36 H 0.158 0.842 37 H 0.171 0.829 38 H 0.196 0.804 39 H 0.197 0.803 40 H 0.177 0.823 41 H 0.178 0.822 42 H 0.195 0.805 43 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 5.432 -7.110 -1.033 9.007 hybrid contribution -1.358 -2.573 0.826 3.024 sum 4.074 -9.683 -0.207 10.507 Atomic orbital electron populations 1.90857 1.16151 1.88653 1.62827 1.17893 0.86529 0.84753 0.78644 1.90936 1.73137 1.30414 1.58978 1.25733 1.00034 0.94858 0.96102 1.21760 1.02375 0.99520 0.91687 1.21798 0.95970 1.01393 0.94996 1.21624 1.00312 0.98973 0.94414 1.22197 0.96403 1.01092 0.99882 1.22621 0.96416 1.00802 0.82038 1.88020 1.66631 1.52129 1.22468 1.22631 0.88569 0.92867 0.96730 1.44112 1.20866 1.17493 1.15148 0.73535 0.76078 1.22406 1.05710 1.01390 0.77928 1.20074 0.94501 0.96599 1.03233 1.21427 0.91921 0.97277 0.95608 1.21757 1.05521 0.89149 0.95952 1.28972 0.79255 0.71917 0.88325 1.93444 1.29134 1.45395 1.80347 1.93453 1.29650 1.44349 1.80067 1.21652 0.89307 1.02118 0.99599 1.21196 1.00710 0.90345 0.95091 0.84985 0.89425 0.90671 0.87343 0.91134 0.91919 0.90520 0.90607 0.88656 0.93310 0.93711 0.88837 0.84245 0.82893 0.80448 0.80291 0.82280 0.82184 0.80456 0.81259 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -4.86 16.52 -20.22 -0.33 -5.19 16 2 C 0.49 2.19 5.42 36.01 0.20 2.38 16 3 O -0.63 -6.83 16.92 -20.22 -0.34 -7.17 16 4 C -0.06 0.34 2.23 -68.86 -0.15 0.19 16 5 C -0.12 0.62 4.36 -26.73 -0.12 0.50 16 6 C -0.12 0.09 2.24 -90.47 -0.20 -0.11 16 7 C -0.12 0.17 5.31 -26.53 -0.14 0.03 16 8 C -0.16 0.05 6.14 -26.59 -0.16 -0.11 16 9 C 0.06 0.01 6.84 37.21 0.25 0.26 16 10 O -0.37 -1.02 10.77 -35.23 -0.38 -1.40 16 11 C 0.07 -0.05 5.84 37.20 0.22 0.17 16 12 N -0.48 5.92 1.51 -109.22 -0.16 5.75 16 13 H 0.43 -5.14 7.95 -39.29 -0.31 -5.45 16 14 H 0.41 -7.03 8.58 -39.29 -0.34 -7.36 16 15 C 0.05 -0.56 5.22 -4.98 -0.03 -0.58 16 16 C -0.14 1.61 5.36 -104.53 -0.56 1.05 16 17 C -0.04 0.40 9.68 -39.63 -0.38 0.02 16 18 C -0.11 0.62 9.75 -39.25 -0.38 0.24 16 19 C 0.33 -1.08 9.80 -38.72 -0.38 -1.46 16 20 O -0.65 -3.21 17.25 -57.73 -1.00 -4.21 16 21 O -0.65 -3.35 17.25 -57.73 -1.00 -4.35 16 22 C -0.11 0.76 9.75 -39.25 -0.38 0.38 16 23 C -0.06 0.62 9.68 -39.63 -0.38 0.24 16 24 H 0.13 -0.89 6.41 -51.93 -0.33 -1.23 16 25 H 0.09 -0.41 8.14 -51.93 -0.42 -0.83 16 26 H 0.07 -0.69 8.13 -51.93 -0.42 -1.12 16 27 H 0.11 0.46 6.44 -51.93 -0.33 0.12 16 28 H 0.07 -0.09 8.14 -51.93 -0.42 -0.51 16 29 H 0.06 -0.19 8.14 -51.93 -0.42 -0.61 16 30 H 0.08 0.10 8.14 -51.93 -0.42 -0.32 16 31 H 0.08 -0.12 8.14 -51.93 -0.42 -0.55 16 32 H 0.10 -0.04 8.14 -51.93 -0.42 -0.47 16 33 H 0.05 -0.07 8.14 -51.93 -0.42 -0.49 16 34 H 0.04 -0.14 8.14 -51.93 -0.42 -0.57 16 35 H 0.09 -0.08 6.64 -51.93 -0.34 -0.43 16 36 H 0.14 -1.94 8.05 -51.92 -0.42 -2.35 16 37 H 0.15 -1.21 6.76 -51.93 -0.35 -1.56 16 38 H 0.18 -1.75 8.06 -52.48 -0.42 -2.18 16 39 H 0.18 -0.88 7.77 -52.48 -0.41 -1.28 16 40 H 0.34 0.92 8.90 45.56 0.41 1.32 16 41 H 0.34 0.97 8.90 45.56 0.41 1.37 16 42 H 0.18 -1.13 7.77 -52.49 -0.41 -1.54 16 43 H 0.17 -2.50 8.06 -52.49 -0.42 -2.93 16 LS Contribution 351.39 15.07 5.30 5.30 Total: 0.00 -29.43 351.39 -7.61 -37.04 By element: Atomic # 1 Polarization: -21.87 SS G_CDS: -7.08 Total: -28.96 kcal Atomic # 6 Polarization: 5.80 SS G_CDS: -2.61 Total: 3.19 kcal Atomic # 7 Polarization: 5.92 SS G_CDS: -0.16 Total: 5.75 kcal Atomic # 8 Polarization: -19.28 SS G_CDS: -3.05 Total: -22.32 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -29.43 -7.61 -37.04 kcal The number of atoms in the molecule is 43 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. REAL300018120313.mol2 44 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 67.043 kcal (2) G-P(sol) polarization free energy of solvation -29.435 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 37.608 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.609 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.044 kcal (6) G-S(sol) free energy of system = (1) + (5) 29.999 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.96 seconds