Wall clock time and date at job start Thu Jan 16 2020 23:19:04 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 1.42904 * 1 3 3 C 1.35917 * 117.00073 * 2 1 4 4 C 1.38689 * 120.05635 * 359.97438 * 3 2 1 5 5 C 1.38180 * 119.94910 * 179.97438 * 4 3 2 6 6 C 1.38240 * 120.07816 * 0.02562 * 5 4 3 7 7 C 1.50699 * 119.94224 * 179.97438 * 6 5 4 8 8 N 1.46905 * 109.46705 * 219.99519 * 7 6 5 9 9 H 1.00904 * 109.47047 * 55.00127 * 8 7 6 10 10 H 1.00897 * 109.47196 * 294.99916 * 8 7 6 11 11 C 1.46902 * 109.47071 * 174.99848 * 8 7 6 12 12 C 1.50696 * 109.47055 * 179.97438 * 11 8 7 13 13 C 1.38372 * 119.87624 * 90.00103 * 12 11 8 14 14 C 1.37974 * 120.12217 * 179.97438 * 13 12 11 15 15 C 1.39386 * 119.87591 * 0.02562 * 14 13 12 16 Xx 1.57007 * 120.11998 * 179.97438 * 15 14 13 17 16 O 1.41999 * 120.00120 * 0.02562 * 16 15 14 18 17 O 1.42000 * 119.99657 * 179.97438 * 16 15 14 19 18 C 1.39393 * 119.76082 * 0.25305 * 15 14 13 20 19 C 1.37971 * 119.86936 * 359.51307 * 19 15 14 21 20 C 1.50694 * 109.47238 * 99.99841 * 7 6 5 22 21 O 1.21924 * 120.00157 * 119.99578 * 21 7 6 23 22 O 1.21918 * 120.00117 * 299.99685 * 21 7 6 24 23 C 1.38291 * 120.11446 * 0.24736 * 6 5 4 25 24 C 1.38191 * 120.04488 * 359.45580 * 24 6 5 26 25 Br 1.89097 * 120.03809 * 180.25154 * 25 24 6 27 26 H 1.08999 * 109.47001 * 60.00006 * 1 2 3 28 27 H 1.09000 * 109.47133 * 179.97438 * 1 2 3 29 28 H 1.08999 * 109.47082 * 300.00072 * 1 2 3 30 29 H 1.07996 * 120.02115 * 0.02562 * 4 3 2 31 30 H 1.08002 * 119.96505 * 180.02562 * 5 4 3 32 31 H 1.08995 * 109.47076 * 339.98917 * 7 6 5 33 32 H 1.09000 * 109.46885 * 60.00194 * 11 8 7 34 33 H 1.08999 * 109.46920 * 300.00556 * 11 8 7 35 34 H 1.07999 * 119.94101 * 0.02562 * 13 12 11 36 35 H 1.08002 * 120.06104 * 179.97438 * 14 13 12 37 36 H 0.96692 * 114.00189 * 180.02562 * 17 16 15 38 37 H 0.96708 * 113.99780 * 179.97438 * 18 16 15 39 38 H 1.07997 * 120.06280 * 179.74775 * 19 15 14 40 39 H 1.08011 * 119.93633 * 180.23315 * 20 19 15 41 40 H 1.08001 * 119.97815 * 179.73124 * 24 6 5 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 2.0461 1.2110 0.0000 4 6 1.2919 2.3749 -0.0005 5 6 1.9216 3.6049 0.0000 6 6 3.3021 3.6766 0.0005 7 6 3.9856 5.0196 0.0005 8 7 5.1537 4.9745 -0.8892 9 1 4.8658 4.6695 -1.8070 10 1 5.8343 4.3286 -0.5182 11 6 5.7499 6.3139 -0.9829 12 6 6.9485 6.2674 -1.8951 13 6 6.7919 6.4943 -3.2511 14 6 7.8859 6.4535 -4.0909 15 6 9.1505 6.1827 -3.5710 16 8 10.2416 6.3673 -5.9133 17 8 11.6864 5.8588 -3.9889 18 6 9.3016 5.9492 -2.2051 19 6 8.2014 5.9972 -1.3739 20 6 4.4327 5.3557 1.3998 21 8 5.6148 5.5406 1.6342 22 8 3.6124 5.4428 2.2975 23 6 4.0570 2.5179 -0.0046 24 6 3.4325 1.2852 0.0010 25 35 4.4649 -0.2991 0.0011 26 1 -0.3633 0.5138 -0.8900 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 0.2134 2.3199 -0.0005 30 1 1.3345 4.5115 0.0000 31 1 3.2900 5.7813 -0.3515 32 1 6.0608 6.6433 0.0085 33 1 5.0145 7.0116 -1.3836 34 1 5.8116 6.7044 -3.6528 35 1 7.7624 6.6303 -5.1492 36 1 11.0658 6.3163 -6.4164 37 1 12.3920 5.8496 -4.6503 38 1 10.2786 5.7349 -1.7977 39 1 8.3178 5.8202 -0.3148 40 1 5.1354 2.5764 -0.0086 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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) 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 REAL300018073861.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 23:19:04 Heat of formation + Delta-G solvation = 94.560095 kcal Electronic energy + Delta-G solvation = -28195.315511 eV Core-core repulsion = 23761.457637 eV Total energy + Delta-G solvation = -4433.857875 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 382.052 amu Computer time = 5.29 seconds Orbital eigenvalues (eV) -43.08849 -41.57230 -40.86145 -38.70304 -38.56369 -34.77685 -34.26831 -33.65216 -33.34720 -33.13388 -32.57060 -31.98210 -30.66646 -29.21566 -27.88589 -27.19834 -24.87443 -24.01825 -23.55029 -22.93854 -21.42240 -19.95737 -19.73767 -19.19679 -18.27809 -17.40972 -17.31995 -17.29942 -17.05740 -16.81645 -16.67212 -16.00312 -15.90077 -15.66315 -15.65713 -15.23141 -15.10870 -15.01569 -14.93610 -14.86347 -14.47785 -14.31852 -14.27264 -13.89184 -13.27578 -13.24094 -13.15973 -12.46849 -12.27967 -12.07212 -11.41597 -11.33281 -11.26694 -11.22726 -11.19924 -10.30929 -10.06206 -10.04120 -9.90288 -9.83775 -9.27165 -6.37679 -3.23606 -1.29780 -0.90501 -0.30347 -0.28818 0.44366 0.46109 1.40439 1.84882 1.93941 2.06197 2.31160 2.45865 2.53858 2.59666 2.73056 2.87148 2.93475 3.03399 3.16646 3.38753 3.42197 3.49460 3.64770 3.66424 3.78966 3.85490 3.89278 3.94550 3.94940 3.96482 4.00616 4.07307 4.18819 4.25836 4.37224 4.37952 4.46632 4.48465 4.75068 4.90535 5.12366 5.91098 6.38229 6.56885 8.11309 8.36747 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.022 3.978 2 O -0.299 6.299 3 C 0.169 3.831 4 C -0.195 4.195 5 C -0.025 4.025 6 C -0.135 4.135 7 C -0.001 4.001 8 N -0.484 5.484 9 H 0.410 0.590 10 H 0.425 0.575 11 C 0.036 3.964 12 C -0.141 4.141 13 C -0.057 4.057 14 C -0.110 4.110 15 C 0.328 3.672 16 O -0.656 6.656 17 O -0.648 6.648 18 C -0.107 4.107 19 C -0.043 4.043 20 C 0.499 3.501 21 O -0.667 6.667 22 O -0.620 6.620 23 C -0.056 4.056 24 C -0.121 4.121 25 Br -0.023 7.023 26 H 0.061 0.939 27 H 0.108 0.892 28 H 0.063 0.937 29 H 0.146 0.854 30 H 0.142 0.858 31 H 0.143 0.857 32 H 0.177 0.823 33 H 0.136 0.864 34 H 0.170 0.830 35 H 0.178 0.822 36 H 0.340 0.660 37 H 0.341 0.659 38 H 0.180 0.820 39 H 0.180 0.820 40 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.086 0.040 -8.734 10.646 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 -0.073 4.073 2 O -0.211 6.211 3 C 0.121 3.879 4 C -0.214 4.214 5 C -0.044 4.044 6 C -0.137 4.137 7 C -0.107 4.107 8 N 0.026 4.974 9 H 0.240 0.760 10 H 0.259 0.741 11 C -0.086 4.086 12 C -0.141 4.141 13 C -0.075 4.075 14 C -0.127 4.127 15 C 0.316 3.684 16 O -0.485 6.485 17 O -0.477 6.477 18 C -0.124 4.124 19 C -0.062 4.062 20 C 0.328 3.672 21 O -0.583 6.583 22 O -0.528 6.528 23 C -0.077 4.077 24 C -0.201 4.201 25 Br 0.063 6.937 26 H 0.079 0.921 27 H 0.127 0.873 28 H 0.081 0.919 29 H 0.163 0.837 30 H 0.159 0.841 31 H 0.161 0.839 32 H 0.194 0.806 33 H 0.154 0.846 34 H 0.187 0.813 35 H 0.195 0.805 36 H 0.176 0.824 37 H 0.177 0.823 38 H 0.197 0.803 39 H 0.197 0.803 40 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges -6.820 -0.349 -7.228 9.943 hybrid contribution 1.305 0.022 -1.885 2.293 sum -5.515 -0.327 -9.112 10.656 Atomic orbital electron populations 1.23252 0.77083 1.05069 1.01883 1.86230 1.22315 1.25402 1.87145 1.18737 0.90768 0.85535 0.92895 1.21317 1.00966 0.91296 1.07870 1.20850 0.92888 0.98100 0.92582 1.19056 0.94380 0.91458 1.08811 1.24183 0.87011 0.98838 1.00622 1.44148 1.18350 1.17209 1.17719 0.75959 0.74079 1.22762 0.95316 0.82990 1.07529 1.20111 0.95229 1.04767 0.94013 1.21221 0.97621 0.97865 0.90793 1.21648 0.86221 0.99836 1.05031 1.28959 0.63151 1.00649 0.75649 1.93445 1.27356 1.97003 1.30734 1.93456 1.28406 1.96912 1.28898 1.21772 1.02955 0.99565 0.88150 1.21459 0.88074 0.95732 1.00895 1.17861 0.87262 0.78494 0.83595 1.90779 1.21231 1.63010 1.83283 1.90921 1.58720 1.59763 1.43375 1.20588 0.99556 0.89970 0.97549 1.20936 0.91625 0.93536 1.13984 1.96819 1.68435 1.30785 1.97664 0.92063 0.87335 0.91883 0.83662 0.84052 0.83942 0.80620 0.84604 0.81320 0.80511 0.82359 0.82253 0.80320 0.80271 0.84886 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 C 0.02 -0.08 9.81 101.05 0.99 0.92 16 2 O -0.30 0.00 9.83 -19.48 -0.19 -0.19 16 3 C 0.17 -0.05 6.68 -39.19 -0.26 -0.32 16 4 C -0.20 0.41 9.04 -39.44 -0.36 0.06 16 5 C -0.03 0.07 9.66 -39.60 -0.38 -0.31 16 6 C -0.14 0.45 4.74 -104.60 -0.50 -0.05 16 7 C 0.00 0.00 2.53 -70.02 -0.18 -0.17 16 8 N -0.48 5.46 1.25 -110.46 -0.14 5.32 16 9 H 0.41 -6.48 8.59 -39.29 -0.34 -6.82 16 10 H 0.43 -4.72 6.72 -39.29 -0.26 -4.98 16 11 C 0.04 -0.39 5.11 -4.98 -0.03 -0.42 16 12 C -0.14 1.51 5.36 -104.53 -0.56 0.95 16 13 C -0.06 0.61 9.68 -39.63 -0.38 0.23 16 14 C -0.11 0.72 9.75 -39.25 -0.38 0.33 16 15 C 0.33 -0.94 9.80 -38.72 -0.38 -1.32 16 16 O -0.66 -3.48 17.25 -57.73 -1.00 -4.48 16 17 O -0.65 -3.60 17.25 -57.73 -1.00 -4.59 16 18 C -0.11 0.58 9.75 -39.25 -0.38 0.20 16 19 C -0.04 0.37 9.68 -39.63 -0.38 -0.01 16 20 C 0.50 2.27 7.00 36.00 0.25 2.52 16 21 O -0.67 -4.04 14.79 -20.23 -0.30 -4.34 16 22 O -0.62 -7.09 17.87 -20.22 -0.36 -7.46 16 23 C -0.06 0.15 9.04 -39.58 -0.36 -0.20 16 24 C -0.12 0.04 6.24 -39.38 -0.25 -0.20 16 25 Br -0.02 -0.01 33.16 -68.01 -2.26 -2.27 16 26 H 0.06 -0.30 7.66 -51.93 -0.40 -0.70 16 27 H 0.11 -0.50 8.14 -51.93 -0.42 -0.92 16 28 H 0.06 -0.25 7.66 -51.93 -0.40 -0.65 16 29 H 0.15 -0.60 6.30 -52.49 -0.33 -0.93 16 30 H 0.14 -0.63 8.03 -52.49 -0.42 -1.05 16 31 H 0.14 -1.10 7.94 -51.93 -0.41 -1.52 16 32 H 0.18 -1.24 5.59 -51.93 -0.29 -1.53 16 33 H 0.14 -1.87 8.05 -51.93 -0.42 -2.29 16 34 H 0.17 -2.42 8.06 -52.49 -0.42 -2.85 16 35 H 0.18 -1.05 7.77 -52.49 -0.41 -1.46 16 36 H 0.34 1.05 8.90 45.56 0.41 1.46 16 37 H 0.34 1.09 8.90 45.56 0.41 1.50 16 38 H 0.18 -0.81 7.77 -52.49 -0.41 -1.22 16 39 H 0.18 -1.68 8.06 -52.48 -0.42 -2.11 16 40 H 0.13 -0.71 6.73 -52.49 -0.35 -1.06 16 LS Contribution 366.16 15.07 5.52 5.52 Total: 0.00 -29.27 366.16 -8.15 -37.42 By element: Atomic # 1 Polarization: -22.23 SS G_CDS: -4.90 Total: -27.12 kcal Atomic # 6 Polarization: 5.73 SS G_CDS: -3.53 Total: 2.20 kcal Atomic # 7 Polarization: 5.46 SS G_CDS: -0.14 Total: 5.32 kcal Atomic # 8 Polarization: -18.22 SS G_CDS: -2.84 Total: -21.06 kcal Atomic # 35 Polarization: -0.01 SS G_CDS: -2.26 Total: -2.27 kcal Total LS contribution 5.52 Total: 5.52 kcal Total: -29.27 -8.15 -37.42 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. REAL300018073861.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 131.977 kcal (2) G-P(sol) polarization free energy of solvation -29.270 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 102.708 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.147 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.417 kcal (6) G-S(sol) free energy of system = (1) + (5) 94.560 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.29 seconds