Wall clock time and date at job start Fri Jan 17 2020 00:03:25 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 1.21918 * 1 3 3 O 1.21924 * 119.99728 * 2 1 4 4 C 1.50694 * 120.00127 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47010 * 150.00181 * 4 2 1 6 6 H 1.00904 * 109.47047 * 174.99945 * 5 4 2 7 7 H 1.00897 * 109.47196 * 54.99734 * 5 4 2 8 8 C 1.46902 * 109.47071 * 294.99666 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50699 * 109.47238 * 269.99673 * 4 2 1 19 18 C 1.38225 * 119.98194 * 99.99954 * 18 4 2 20 19 C 1.38253 * 120.03453 * 179.97438 * 19 18 4 21 20 C 1.38281 * 120.00504 * 359.97438 * 20 19 18 22 21 Br 1.89095 * 120.01567 * 180.02562 * 21 20 19 23 22 C 1.38464 * 119.96421 * 0.02562 * 21 20 19 24 23 Cl 1.73603 * 120.01300 * 180.02562 * 23 21 20 25 24 C 1.38250 * 119.98728 * 279.73184 * 18 4 2 26 25 H 1.08995 * 109.47841 * 30.00129 * 4 2 1 27 26 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 28 27 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 29 28 H 1.07999 * 119.94101 * 0.02562 * 10 9 8 30 29 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 31 30 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 32 31 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 33 32 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 34 33 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 35 34 H 1.07999 * 119.98070 * 0.02562 * 19 18 4 36 35 H 1.08003 * 119.99519 * 179.97438 * 20 19 18 37 36 H 1.08004 * 119.99854 * 359.97438 * 25 18 4 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 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 7 3.2563 -1.1290 -0.6930 6 1 3.7960 -1.9787 -0.6222 7 1 3.7668 -0.3699 -0.2673 8 6 3.0111 -0.8213 -2.1083 9 6 4.3278 -0.6401 -2.8185 10 6 4.9519 -1.7287 -3.4018 11 6 6.1573 -1.5684 -4.0537 12 6 6.7466 -0.3072 -4.1236 13 8 8.7609 -1.2337 -5.4634 14 8 8.7162 1.1677 -4.9335 15 6 6.1164 0.7849 -3.5292 16 6 4.9088 0.6140 -2.8840 17 6 2.2239 -1.7407 1.4200 18 6 1.4160 -2.6996 2.0016 19 6 1.6459 -3.1005 3.3046 20 6 2.6848 -2.5425 4.0267 21 35 2.9999 -3.0910 5.8087 22 6 3.4942 -1.5818 3.4442 23 17 4.7992 -0.8809 4.3494 24 6 3.2658 -1.1851 2.1391 25 1 1.3838 -2.0645 -0.5147 26 1 2.4281 0.0966 -2.1848 27 1 2.4596 -1.6413 -2.5681 28 1 4.4942 -2.7054 -3.3474 29 1 6.6437 -2.4188 -4.5082 30 1 9.5995 -1.0195 -5.8944 31 1 9.5586 1.1845 -5.4081 32 1 6.5706 1.7635 -3.5768 33 1 4.4177 1.4601 -2.4263 34 1 0.6053 -3.1366 1.4375 35 1 1.0139 -3.8495 3.7585 36 1 3.8997 -0.4393 1.6826 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Br: (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 REAL300018405958.mol2 37 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 00:03:25 Heat of formation + Delta-G solvation = 118.940253 kcal Electronic energy + Delta-G solvation = -26069.213843 eV Core-core repulsion = 21750.833190 eV Total energy + Delta-G solvation = -4318.380653 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 385.998 amu Computer time = 3.20 seconds Orbital eigenvalues (eV) -43.20968 -41.42290 -40.22730 -38.68432 -37.84133 -34.86621 -34.77379 -33.43063 -33.39174 -33.14477 -32.63612 -32.43144 -31.30653 -28.34020 -27.56736 -24.97249 -24.50526 -23.78447 -23.12431 -21.56363 -20.02635 -19.80912 -18.43566 -18.01363 -17.45366 -17.24631 -17.12479 -16.90395 -16.87327 -15.94322 -15.82034 -15.73518 -15.67425 -15.33073 -15.28426 -15.11278 -15.07289 -14.84382 -14.37523 -14.31762 -14.03299 -13.28617 -13.18286 -13.08023 -12.94140 -12.37751 -12.29012 -11.49303 -11.35923 -11.34245 -11.29657 -11.27585 -10.50270 -10.29457 -10.10857 -10.10214 -9.94113 -9.55955 -6.43352 -3.30362 -1.39752 -0.98269 -0.73360 -0.41558 0.16979 0.26699 0.73232 1.31513 1.75686 1.80140 2.11992 2.27922 2.44519 2.50123 2.64194 2.78301 2.80543 2.86524 3.07750 3.19842 3.31554 3.45560 3.54204 3.59316 3.65194 3.71633 3.76042 3.80324 3.85223 3.88788 4.05940 4.16081 4.30122 4.30830 4.39653 4.53731 4.69055 5.02743 6.32294 6.51008 8.03739 8.27341 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.623 6.623 2 C 0.497 3.503 3 O -0.657 6.657 4 C -0.008 4.008 5 N -0.487 5.487 6 H 0.414 0.586 7 H 0.429 0.571 8 C 0.048 3.952 9 C -0.145 4.145 10 C -0.054 4.054 11 C -0.109 4.109 12 C 0.328 3.672 13 O -0.653 6.653 14 O -0.645 6.645 15 C -0.106 4.106 16 C -0.044 4.044 17 C -0.080 4.080 18 C -0.078 4.078 19 C -0.070 4.070 20 C -0.080 4.080 21 Br -0.013 7.013 22 C -0.007 4.007 23 Cl -0.031 7.031 24 C -0.105 4.105 25 H 0.148 0.852 26 H 0.156 0.844 27 H 0.143 0.857 28 H 0.171 0.829 29 H 0.179 0.821 30 H 0.341 0.659 31 H 0.342 0.658 32 H 0.180 0.820 33 H 0.179 0.821 34 H 0.150 0.850 35 H 0.152 0.848 36 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.884 -9.019 -2.718 9.851 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 -0.531 6.531 2 C 0.325 3.675 3 O -0.572 6.572 4 C -0.113 4.113 5 N 0.020 4.980 6 H 0.244 0.756 7 H 0.264 0.736 8 C -0.074 4.074 9 C -0.146 4.146 10 C -0.072 4.072 11 C -0.127 4.127 12 C 0.316 3.684 13 O -0.482 6.482 14 O -0.474 6.474 15 C -0.124 4.124 16 C -0.063 4.063 17 C -0.081 4.081 18 C -0.098 4.098 19 C -0.090 4.090 20 C -0.161 4.161 21 Br 0.073 6.927 22 C -0.036 4.036 23 Cl -0.002 7.002 24 C -0.125 4.125 25 H 0.165 0.835 26 H 0.174 0.826 27 H 0.161 0.839 28 H 0.188 0.812 29 H 0.196 0.804 30 H 0.177 0.823 31 H 0.178 0.822 32 H 0.197 0.803 33 H 0.196 0.804 34 H 0.167 0.833 35 H 0.170 0.830 36 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges 1.275 -8.909 -1.396 9.107 hybrid contribution 2.526 0.149 -1.173 2.790 sum 3.801 -8.760 -2.569 9.889 Atomic orbital electron populations 1.90940 1.15610 1.87424 1.59175 1.17868 0.87015 0.83859 0.78802 1.90880 1.73012 1.30809 1.62501 1.24483 0.83275 1.12402 0.91166 1.44207 1.18270 1.19940 1.15558 0.75577 0.73576 1.22456 0.96545 1.10917 0.77516 1.20032 0.96619 0.94582 1.03361 1.21200 0.91019 1.00072 0.94945 1.21652 0.93770 0.97547 0.99697 1.28988 0.58667 0.92566 0.88224 1.93442 1.41785 1.32971 1.79989 1.93453 1.41806 1.32408 1.79726 1.21751 0.93088 1.01807 0.95723 1.21426 0.90783 0.98288 0.95757 1.19318 0.96947 0.97492 0.94389 1.21124 0.98451 0.95130 0.95054 1.21233 0.95134 0.99007 0.93603 1.22039 0.99509 1.00178 0.94350 1.96891 1.95788 1.89409 1.10630 1.20680 0.93155 0.96638 0.93093 1.98446 1.45589 1.82553 1.73619 1.20731 0.99065 0.99756 0.92934 0.83464 0.82604 0.83901 0.81208 0.80425 0.82250 0.82152 0.80267 0.80422 0.83252 0.83013 0.84183 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -0.62 -6.62 18.00 -20.22 -0.36 -6.98 16 2 C 0.50 2.00 6.08 36.00 0.22 2.22 16 3 O -0.66 -4.29 16.46 -20.23 -0.33 -4.63 16 4 C -0.01 0.04 2.52 -70.02 -0.18 -0.13 16 5 N -0.49 5.92 1.27 -110.46 -0.14 5.78 16 6 H 0.41 -6.94 8.59 -39.29 -0.34 -7.28 16 7 H 0.43 -5.02 6.47 -39.29 -0.25 -5.28 16 8 C 0.05 -0.58 5.21 -4.98 -0.03 -0.61 16 9 C -0.15 1.69 5.36 -104.53 -0.56 1.13 16 10 C -0.05 0.63 9.68 -39.63 -0.38 0.25 16 11 C -0.11 0.79 9.75 -39.25 -0.38 0.41 16 12 C 0.33 -1.17 9.80 -38.72 -0.38 -1.54 16 13 O -0.65 -3.07 17.25 -57.73 -1.00 -4.07 16 14 O -0.64 -3.21 17.25 -57.73 -1.00 -4.20 16 15 C -0.11 0.65 9.75 -39.25 -0.38 0.27 16 16 C -0.04 0.42 9.68 -39.63 -0.38 0.04 16 17 C -0.08 0.34 4.83 -104.62 -0.51 -0.17 16 18 C -0.08 0.29 9.67 -39.58 -0.38 -0.09 16 19 C -0.07 0.19 9.79 -39.56 -0.39 -0.20 16 20 C -0.08 0.09 6.23 -39.48 -0.25 -0.16 16 21 Br -0.01 0.00 32.53 -68.01 -2.21 -2.21 16 22 C -0.01 0.01 6.32 -39.47 -0.25 -0.24 16 23 Cl -0.03 0.01 27.75 -51.86 -1.44 -1.42 16 24 C -0.11 0.38 9.09 -39.55 -0.36 0.02 16 25 H 0.15 -1.23 7.95 -51.93 -0.41 -1.64 16 26 H 0.16 -1.38 6.67 -51.93 -0.35 -1.72 16 27 H 0.14 -2.13 8.05 -51.93 -0.42 -2.55 16 28 H 0.17 -2.59 8.06 -52.49 -0.42 -3.01 16 29 H 0.18 -1.17 7.77 -52.49 -0.41 -1.58 16 30 H 0.34 0.86 8.90 45.56 0.41 1.26 16 31 H 0.34 0.90 8.90 45.56 0.41 1.31 16 32 H 0.18 -0.93 7.77 -52.49 -0.41 -1.33 16 33 H 0.18 -1.85 8.06 -52.48 -0.42 -2.27 16 34 H 0.15 -0.82 8.04 -52.49 -0.42 -1.24 16 35 H 0.15 -0.63 8.06 -52.48 -0.42 -1.06 16 36 H 0.14 -0.83 6.73 -52.48 -0.35 -1.18 16 LS Contribution 354.30 15.07 5.34 5.34 Total: 0.00 -29.24 354.30 -9.55 -38.78 By element: Atomic # 1 Polarization: -23.75 SS G_CDS: -3.82 Total: -27.57 kcal Atomic # 6 Polarization: 5.77 SS G_CDS: -4.59 Total: 1.19 kcal Atomic # 7 Polarization: 5.92 SS G_CDS: -0.14 Total: 5.78 kcal Atomic # 8 Polarization: -17.19 SS G_CDS: -2.69 Total: -19.88 kcal Atomic # 17 Polarization: 0.01 SS G_CDS: -1.44 Total: -1.42 kcal Atomic # 35 Polarization: 0.00 SS G_CDS: -2.21 Total: -2.21 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -29.24 -9.55 -38.78 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. REAL300018405958.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 157.723 kcal (2) G-P(sol) polarization free energy of solvation -29.238 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 128.485 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.545 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.783 kcal (6) G-S(sol) free energy of system = (1) + (5) 118.940 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.20 seconds