Wall clock time and date at job start Fri Jan 17 2020 00:19:27 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 1.21926 * 1 3 3 O 1.21920 * 119.99619 * 2 1 4 4 C 1.50701 * 120.00031 * 179.97438 * 2 1 3 5 5 C 1.53000 * 109.46872 * 110.00121 * 4 2 1 6 6 C 1.53003 * 109.47160 * 65.25493 * 5 4 2 7 7 C 1.52979 * 109.78922 * 66.59402 * 6 5 4 8 8 C 1.50061 * 110.28585 * 168.91875 * 7 6 5 9 9 C 1.29446 * 124.07885 * 342.97824 * 8 7 6 10 10 C 1.50063 * 124.07163 * 0.49174 * 9 8 7 11 11 C 1.53024 * 110.15143 * 342.86628 * 10 9 8 12 12 N 1.46895 * 109.47144 * 350.00059 * 4 2 1 13 13 H 1.00903 * 109.47019 * 53.25554 * 12 4 2 14 14 H 1.00902 * 109.47392 * 173.25077 * 12 4 2 15 15 C 1.46897 * 109.47470 * 293.25204 * 12 4 2 16 16 C 1.50699 * 109.47245 * 179.97438 * 15 12 4 17 17 C 1.37953 * 120.06258 * 259.99844 * 16 15 12 18 18 C 1.38390 * 120.12182 * 179.97438 * 17 16 15 19 19 C 1.38349 * 120.24209 * 0.03932 * 18 17 16 20 20 C 1.37988 * 120.12710 * 359.97438 * 19 18 17 21 21 C 1.39377 * 119.87273 * 359.72476 * 20 19 18 22 Xx 1.56997 * 120.12311 * 180.27209 * 21 20 19 23 22 O 1.42000 * 120.00152 * 180.27338 * 22 21 20 24 23 O 1.42003 * 119.99661 * 0.27421 * 22 21 20 25 24 H 1.08999 * 109.47153 * 229.99972 * 4 2 1 26 25 H 1.09003 * 109.47024 * 305.25712 * 5 4 2 27 26 H 1.08991 * 109.47165 * 185.25647 * 5 4 2 28 27 H 1.09000 * 109.81320 * 306.18355 * 6 5 4 29 28 H 1.09008 * 109.17678 * 48.73974 * 7 6 5 30 29 H 1.09001 * 109.28371 * 289.16892 * 7 6 5 31 30 H 1.08004 * 117.96429 * 163.00381 * 8 7 6 32 31 H 1.08003 * 117.96243 * 180.51166 * 9 8 7 33 32 H 1.09003 * 109.36021 * 222.65950 * 10 9 8 34 33 H 1.08997 * 109.35670 * 103.07755 * 10 9 8 35 34 H 1.08995 * 109.64026 * 169.11745 * 11 10 9 36 35 H 1.09000 * 109.63946 * 289.54291 * 11 10 9 37 36 H 1.09004 * 109.47000 * 300.00491 * 15 12 4 38 37 H 1.09006 * 109.46945 * 60.00147 * 15 12 4 39 38 H 1.07998 * 119.93796 * 359.97438 * 17 16 15 40 39 H 1.08003 * 119.88011 * 180.02562 * 18 17 16 41 40 H 1.08004 * 119.93174 * 179.97438 * 19 18 17 42 41 H 1.07993 * 120.06576 * 180.02562 * 20 19 18 43 42 H 0.96705 * 113.99729 * 180.02562 * 23 22 21 44 43 H 0.96707 * 113.99933 * 179.97438 * 24 22 21 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 2.6550 -1.5006 -1.3548 6 6 3.7236 -0.4227 -1.5482 7 6 4.8531 -0.6258 -0.5367 8 6 6.0246 0.2457 -0.8830 9 6 6.1978 0.8024 -2.0387 10 6 5.2460 0.6626 -3.1904 11 6 4.3120 -0.5276 -2.9609 12 7 1.0364 -2.4110 0.2416 13 1 0.2773 -2.3594 -0.4212 14 1 1.5191 -3.2903 0.1322 15 6 0.5024 -2.3120 1.6064 16 6 -0.4586 -3.4462 1.8534 17 6 -1.8184 -3.2316 1.7642 18 6 -2.7021 -4.2724 1.9902 19 6 -2.2277 -5.5327 2.3074 20 6 -0.8696 -5.7587 2.3996 21 6 0.0250 -4.7156 2.1668 22 8 2.4806 -3.9016 2.0319 23 8 2.0614 -6.2615 2.5836 24 1 2.7265 -1.2891 0.7878 25 1 1.9130 -1.4234 -2.1496 26 1 3.1218 -2.4850 -1.3880 27 1 3.2826 0.5641 -1.4072 28 1 5.1633 -1.6707 -0.5513 29 1 4.4941 -0.3694 0.4601 30 1 6.7698 0.4190 -0.1207 31 1 7.0826 1.4047 -2.1832 32 1 5.8111 0.5063 -4.1093 33 1 4.6546 1.5734 -3.2829 34 1 3.5070 -0.5085 -3.6954 35 1 4.8730 -1.4573 -3.0561 36 1 1.3225 -2.3677 2.3224 37 1 -0.0191 -1.3621 1.7245 38 1 -2.1941 -2.2496 1.5175 39 1 -3.7659 -4.1002 1.9189 40 1 -2.9219 -6.3413 2.4832 41 1 -0.5004 -6.7429 2.6469 42 1 3.4108 -4.1531 2.1137 43 1 3.0260 -6.3191 2.6201 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300018493436.mol2 44 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 00:19:27 Heat of formation + Delta-G solvation = 88.333083 kcal Electronic energy + Delta-G solvation = -26341.725726 eV Core-core repulsion = 22511.475065 eV Total energy + Delta-G solvation = -3830.250660 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 1.49 seconds Orbital eigenvalues (eV) -42.54306 -41.04915 -39.32592 -38.27797 -35.00633 -34.41155 -33.50314 -33.32498 -32.87126 -32.64886 -31.56535 -29.69223 -27.51327 -25.72012 -24.54127 -23.77287 -23.34887 -21.98047 -20.94411 -19.53034 -18.83435 -18.63750 -17.72888 -17.56917 -17.33151 -16.69614 -16.50204 -16.13923 -15.92805 -15.53336 -15.35043 -15.24783 -15.10346 -14.90511 -14.68224 -14.39631 -14.22385 -13.90420 -13.66051 -13.65159 -13.31396 -13.21083 -12.96115 -12.78487 -12.44930 -11.69318 -11.47259 -11.44872 -11.35829 -11.28029 -11.13795 -10.92453 -10.30137 -9.74439 -9.68108 -9.56001 -9.25621 -6.70449 -3.55725 -1.28551 -1.01428 0.84419 1.42195 1.61957 2.00984 2.36901 2.70273 2.80314 2.90750 3.02866 3.06411 3.08300 3.23957 3.39182 3.64758 3.81239 3.85771 3.87289 3.93565 4.04741 4.08972 4.11598 4.16342 4.23813 4.28630 4.31060 4.45347 4.47741 4.54347 4.55705 4.64212 4.78648 4.82585 4.89118 5.03256 5.14618 5.21837 5.32885 5.45525 5.82453 5.97073 6.09831 6.26330 6.37075 8.38689 8.65747 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.679 6.679 2 C 0.496 3.504 3 O -0.627 6.627 4 C -0.051 4.051 5 C -0.112 4.112 6 C -0.093 4.093 7 C -0.083 4.083 8 C -0.152 4.152 9 C -0.156 4.156 10 C -0.091 4.091 11 C -0.113 4.113 12 N -0.473 5.473 13 H 0.417 0.583 14 H 0.414 0.586 15 C 0.046 3.954 16 C -0.125 4.125 17 C -0.050 4.050 18 C -0.105 4.105 19 C -0.052 4.052 20 C -0.112 4.112 21 C 0.319 3.681 22 O -0.712 6.712 23 O -0.618 6.618 24 H 0.132 0.868 25 H 0.077 0.923 26 H 0.070 0.930 27 H 0.117 0.883 28 H 0.066 0.934 29 H 0.072 0.928 30 H 0.101 0.899 31 H 0.101 0.899 32 H 0.070 0.930 33 H 0.076 0.924 34 H 0.064 0.936 35 H 0.060 0.940 36 H 0.158 0.842 37 H 0.157 0.843 38 H 0.182 0.818 39 H 0.167 0.833 40 H 0.174 0.826 41 H 0.179 0.821 42 H 0.341 0.659 43 H 0.347 0.653 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.734 -12.483 1.136 14.229 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 -0.595 6.595 2 C 0.326 3.674 3 O -0.536 6.536 4 C -0.156 4.156 5 C -0.150 4.150 6 C -0.112 4.112 7 C -0.119 4.119 8 C -0.171 4.171 9 C -0.174 4.174 10 C -0.128 4.128 11 C -0.150 4.150 12 N 0.035 4.965 13 H 0.249 0.751 14 H 0.248 0.752 15 C -0.076 4.076 16 C -0.126 4.126 17 C -0.068 4.068 18 C -0.122 4.122 19 C -0.070 4.070 20 C -0.130 4.130 21 C 0.307 3.693 22 O -0.544 6.544 23 O -0.447 6.447 24 H 0.150 0.850 25 H 0.096 0.904 26 H 0.089 0.911 27 H 0.135 0.865 28 H 0.084 0.916 29 H 0.091 0.909 30 H 0.119 0.881 31 H 0.119 0.881 32 H 0.089 0.911 33 H 0.095 0.905 34 H 0.083 0.917 35 H 0.079 0.921 36 H 0.175 0.825 37 H 0.174 0.826 38 H 0.200 0.800 39 H 0.185 0.815 40 H 0.191 0.809 41 H 0.196 0.804 42 H 0.179 0.821 43 H 0.184 0.816 Dipole moment (debyes) X Y Z Total from point charges -8.237 -11.605 1.266 14.287 hybrid contribution 2.466 -1.125 0.107 2.713 sum -5.771 -12.730 1.373 14.044 Atomic orbital electron populations 1.90772 1.16403 1.88921 1.63438 1.17901 0.86388 0.85024 0.78066 1.90842 1.73020 1.30716 1.58991 1.25326 0.95568 0.91898 1.02853 1.21768 0.99114 1.00632 0.93513 1.21350 0.93762 1.01248 0.94820 1.20475 0.93563 0.98457 0.99438 1.21966 0.98546 0.99392 0.97147 1.22035 0.99668 1.00491 0.95236 1.20429 0.96613 0.98919 0.96843 1.21624 0.98709 0.98381 0.96297 1.43951 1.18576 1.18511 1.15464 0.75115 0.75182 1.22572 1.00970 0.99848 0.84176 1.20427 0.93849 0.91574 1.06769 1.21773 0.86803 1.02372 0.95848 1.21921 1.02679 0.91793 0.95835 1.21624 0.90102 0.99040 0.96213 1.21882 0.88853 1.02009 1.00213 1.29001 0.45187 0.91842 1.03286 1.93168 1.25435 1.38914 1.96924 1.93445 1.24428 1.30612 1.96255 0.85038 0.90387 0.91106 0.86539 0.91613 0.90934 0.88092 0.88075 0.91145 0.90546 0.91715 0.92135 0.82493 0.82566 0.80046 0.81548 0.80924 0.80362 0.82095 0.81637 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.68 -6.23 15.33 -20.23 -0.31 -6.55 16 2 C 0.50 3.83 6.62 36.01 0.24 4.07 16 3 O -0.63 -8.37 15.65 -20.23 -0.32 -8.68 16 4 C -0.05 0.01 2.28 -68.87 -0.16 -0.14 16 5 C -0.11 0.09 4.35 -26.73 -0.12 -0.02 16 6 C -0.09 -0.23 2.03 -90.43 -0.18 -0.42 16 7 C -0.08 -0.18 4.97 -28.20 -0.14 -0.32 16 8 C -0.15 -0.48 9.81 -35.90 -0.35 -0.83 16 9 C -0.16 -0.49 9.81 -35.90 -0.35 -0.84 16 10 C -0.09 -0.22 6.12 -28.18 -0.17 -0.39 16 11 C -0.11 -0.17 5.30 -26.52 -0.14 -0.31 16 12 N -0.47 2.60 1.33 -109.22 -0.15 2.46 16 13 H 0.42 -2.93 8.04 -39.29 -0.32 -3.24 16 14 H 0.41 -3.02 6.90 -39.29 -0.27 -3.30 16 15 C 0.05 -0.22 4.28 -4.98 -0.02 -0.24 16 16 C -0.13 0.85 5.38 -104.29 -0.56 0.29 16 17 C -0.05 0.43 9.66 -39.63 -0.38 0.04 16 18 C -0.10 1.02 10.04 -39.48 -0.40 0.62 16 19 C -0.05 0.49 10.03 -39.63 -0.40 0.10 16 20 C -0.11 0.79 9.75 -39.25 -0.38 0.40 16 21 C 0.32 -1.64 9.76 -38.72 -0.38 -2.02 16 22 O -0.71 0.98 12.33 -57.73 -0.71 0.27 16 23 O -0.62 -1.02 17.25 -57.73 -1.00 -2.02 16 24 H 0.13 0.00 6.58 -51.93 -0.34 -0.34 16 25 H 0.08 -0.08 8.14 -51.93 -0.42 -0.50 16 26 H 0.07 -0.25 8.05 -51.93 -0.42 -0.67 16 27 H 0.12 0.81 5.69 -51.93 -0.30 0.51 16 28 H 0.07 0.03 8.05 -51.92 -0.42 -0.39 16 29 H 0.07 0.22 7.06 -51.93 -0.37 -0.15 16 30 H 0.10 0.24 8.06 -52.48 -0.42 -0.18 16 31 H 0.10 0.23 8.06 -52.48 -0.42 -0.20 16 32 H 0.07 0.08 8.14 -51.93 -0.42 -0.34 16 33 H 0.08 0.24 8.14 -51.93 -0.42 -0.18 16 34 H 0.06 0.06 8.14 -51.93 -0.42 -0.36 16 35 H 0.06 0.04 8.13 -51.93 -0.42 -0.38 16 36 H 0.16 -0.49 5.75 -51.93 -0.30 -0.79 16 37 H 0.16 -0.43 6.03 -51.93 -0.31 -0.74 16 38 H 0.18 -1.66 8.03 -52.49 -0.42 -2.09 16 39 H 0.17 -1.94 8.06 -52.48 -0.42 -2.37 16 40 H 0.17 -2.05 8.06 -52.48 -0.42 -2.47 16 41 H 0.18 -1.19 7.77 -52.49 -0.41 -1.59 16 42 H 0.34 -0.63 8.90 45.56 0.41 -0.22 16 43 H 0.35 -0.16 8.90 45.56 0.41 0.25 16 LS Contribution 340.77 15.07 5.14 5.14 Total: 0.00 -21.05 340.77 -8.10 -29.15 By element: Atomic # 1 Polarization: -12.88 SS G_CDS: -6.86 Total: -19.74 kcal Atomic # 6 Polarization: 3.88 SS G_CDS: -3.90 Total: -0.01 kcal Atomic # 7 Polarization: 2.60 SS G_CDS: -0.15 Total: 2.46 kcal Atomic # 8 Polarization: -14.65 SS G_CDS: -2.33 Total: -16.98 kcal Total LS contribution 5.14 Total: 5.14 kcal Total: -21.05 -8.10 -29.15 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. REAL300018493436.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 117.483 kcal (2) G-P(sol) polarization free energy of solvation -21.048 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 96.435 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.102 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -29.149 kcal (6) G-S(sol) free energy of system = (1) + (5) 88.333 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.49 seconds