Wall clock time and date at job start Mon Jan 13 2020 22:39:49 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= -1 * 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 1.21917 * 1 3 3 O 1.21930 * 119.99888 * 2 1 4 4 C 1.50702 * 120.00580 * 180.02562 * 2 1 3 5 5 N 1.46508 * 109.46417 * 359.97438 * 4 2 1 6 6 C 1.35471 * 119.46958 * 90.00498 * 5 4 2 7 7 C 1.35818 * 121.21517 * 179.97438 * 6 5 4 8 8 Br 1.89101 * 119.94060 * 180.02562 * 7 6 5 9 9 C 1.39527 * 120.11938 * 0.02562 * 7 6 5 10 10 C 1.39343 * 118.95164 * 0.02562 * 9 7 6 11 11 C 1.47083 * 120.57905 * 179.97438 * 10 9 7 12 12 O 1.21652 * 119.99727 * 47.15263 * 11 10 9 13 13 N 1.34768 * 120.00299 * 227.15281 * 11 10 9 14 14 C 1.46923 * 120.63383 * 174.88348 * 13 11 10 15 15 C 1.53198 * 108.89143 * 233.67385 * 14 13 11 16 16 C 1.53040 * 109.30961 * 305.28979 * 15 14 13 17 17 C 1.53036 * 109.53688 * 61.36994 * 16 15 14 18 Xx 1.57008 * 109.49408 * 178.68172 * 17 16 15 19 18 O 1.42006 * 119.99653 * 149.99724 * 18 17 16 20 19 O 1.41999 * 119.99890 * 329.99644 * 18 17 16 21 20 C 1.47209 * 120.81385 * 355.01544 * 13 11 10 22 21 C 1.34654 * 119.46721 * 270.28959 * 5 4 2 23 22 O 1.21883 * 120.09871 * 0.02562 * 22 5 4 24 23 H 1.09003 * 109.46909 * 240.00494 * 4 2 1 25 24 H 1.08993 * 109.47268 * 119.99500 * 4 2 1 26 25 H 1.07994 * 119.38842 * 359.97438 * 6 5 4 27 26 H 1.07999 * 120.52264 * 179.97438 * 9 7 6 28 27 H 1.08999 * 109.59216 * 113.81198 * 14 13 11 29 28 H 1.09003 * 109.58614 * 353.52890 * 14 13 11 30 29 H 1.09000 * 109.49745 * 65.24042 * 15 14 13 31 30 H 1.09002 * 109.49619 * 185.33769 * 15 14 13 32 31 H 1.09003 * 109.45478 * 181.38782 * 16 15 14 33 32 H 1.08997 * 109.46211 * 301.34169 * 16 15 14 34 33 H 1.08995 * 109.50088 * 58.61263 * 17 16 15 35 34 H 0.96701 * 113.99490 * 179.97438 * 19 18 17 36 35 H 0.96704 * 113.99402 * 180.02562 * 20 18 17 37 36 H 1.09004 * 109.53180 * 6.53987 * 21 13 11 38 37 H 1.09003 * 109.67925 * 246.23482 * 21 13 11 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 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 7 1.0207 -2.4186 -0.0005 6 6 0.5873 -2.9250 -1.1798 7 6 -0.2946 -3.9571 -1.2211 8 35 -0.8752 -4.6364 -2.8877 9 6 -0.7728 -4.5172 -0.0360 10 6 -0.3317 -4.0003 1.1804 11 6 -0.8131 -4.5630 2.4512 12 8 -0.8269 -5.7683 2.6162 13 7 -1.2389 -3.7436 3.4328 14 6 -1.8263 -4.2914 4.6631 15 6 -3.1961 -3.6439 4.8898 16 6 -3.0416 -2.1213 4.8943 17 6 -2.5066 -1.6572 3.5377 18 8 -1.3829 0.5367 2.7405 19 8 -3.2637 0.6942 4.3178 20 6 -1.1290 -2.2821 3.2958 21 6 0.5862 -2.9185 1.1719 22 8 0.9835 -2.4457 2.2228 23 1 2.5994 -1.3631 0.8895 24 1 2.5994 -1.3624 -0.8906 25 1 0.9496 -2.5000 -2.1042 26 1 -1.4745 -5.3378 -0.0613 27 1 -1.1741 -4.0722 5.5085 28 1 -1.9442 -5.3704 4.5628 29 1 -3.8746 -3.9384 4.0892 30 1 -3.5993 -3.9716 5.8480 31 1 -4.0110 -1.6586 5.0799 32 1 -2.3439 -1.8294 5.6791 33 1 -3.1919 -1.9699 2.7499 34 1 -1.3832 1.5018 2.8015 35 1 -3.1093 1.6464 4.2490 36 1 -0.7870 -2.0350 2.2907 37 1 -0.4193 -1.8971 4.0281 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=-1 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 REAL300009850835.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:39:49 Heat of formation + Delta-G solvation = -45.733904 kcal Electronic energy + Delta-G solvation = -29886.728285 eV Core-core repulsion = 25332.786723 eV Total energy + Delta-G solvation = -4553.941562 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.039 amu Computer time = 4.93 seconds Orbital eigenvalues (eV) -41.71129 -40.07043 -37.76727 -37.24744 -36.93375 -34.41462 -33.21361 -32.40303 -31.72210 -31.29048 -30.92477 -30.39888 -29.09307 -27.52623 -26.30779 -24.63767 -23.03585 -22.70067 -21.29803 -19.66410 -18.69223 -18.17408 -17.14494 -16.97636 -16.47992 -15.89505 -15.48941 -15.36444 -14.92023 -14.65151 -14.40872 -14.05017 -13.91077 -13.69120 -13.62524 -13.42499 -13.21284 -12.99117 -12.85226 -12.76283 -12.66999 -12.39394 -12.12888 -11.59625 -11.54806 -11.25326 -11.21905 -10.68077 -10.43548 -10.17110 -9.99710 -9.73088 -9.41112 -9.12040 -8.92396 -8.06771 -8.00548 -7.85215 -7.70707 -7.24710 -4.36745 -1.07485 0.49938 1.44633 1.63787 2.35232 2.62826 3.00701 3.59809 3.85196 3.99838 4.16872 4.24162 4.38767 4.42845 4.55687 4.65399 4.72709 4.84609 5.06458 5.18331 5.24949 5.29196 5.39832 5.48974 5.52223 5.60150 5.75460 5.77995 5.89868 5.97448 6.05920 6.15039 6.30586 6.38161 6.92627 7.10068 7.86956 8.05286 8.24578 8.58370 10.29682 10.61861 Molecular weight = 374.04amu Principal moments of inertia in cm(-1) A = 0.009015 B = 0.004932 C = 0.003784 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3105.324333 B = 5675.642772 C = 7397.249094 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.659 6.659 2 C 0.489 3.511 3 O -0.682 6.682 4 C 0.004 3.996 5 N -0.436 5.436 6 C 0.240 3.760 7 C -0.241 4.241 8 Br -0.027 7.027 9 C 0.082 3.918 10 C -0.297 4.297 11 C 0.610 3.390 12 O -0.527 6.527 13 N -0.591 5.591 14 C 0.091 3.909 15 C -0.115 4.115 16 C -0.166 4.166 17 C 0.357 3.643 18 O -0.586 6.586 19 O -0.796 6.796 20 C 0.067 3.933 21 C 0.531 3.469 22 O -0.520 6.520 23 H 0.107 0.893 24 H 0.096 0.904 25 H 0.173 0.827 26 H 0.148 0.852 27 H 0.084 0.916 28 H 0.113 0.887 29 H 0.083 0.917 30 H 0.113 0.887 31 H 0.112 0.888 32 H 0.104 0.896 33 H 0.135 0.865 34 H 0.336 0.664 35 H 0.311 0.689 36 H 0.145 0.855 37 H 0.111 0.889 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.607 -17.532 -0.580 18.416 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 -0.572 6.572 2 C 0.321 3.679 3 O -0.597 6.597 4 C -0.119 4.119 5 N -0.137 5.137 6 C 0.099 3.901 7 C -0.325 4.325 8 Br 0.057 6.943 9 C 0.057 3.943 10 C -0.306 4.306 11 C 0.400 3.600 12 O -0.404 6.404 13 N -0.327 5.327 14 C -0.031 4.031 15 C -0.153 4.153 16 C -0.203 4.203 17 C 0.327 3.673 18 O -0.416 6.416 19 O -0.623 6.623 20 C -0.053 4.053 21 C 0.332 3.668 22 O -0.402 6.402 23 H 0.125 0.875 24 H 0.114 0.886 25 H 0.190 0.810 26 H 0.166 0.834 27 H 0.102 0.898 28 H 0.131 0.869 29 H 0.101 0.899 30 H 0.132 0.868 31 H 0.131 0.869 32 H 0.123 0.877 33 H 0.153 0.847 34 H 0.171 0.829 35 H 0.144 0.856 36 H 0.162 0.838 37 H 0.129 0.871 Dipole moment (debyes) X Y Z Total from point charges -5.804 -19.171 -0.334 20.034 hybrid contribution 0.502 1.966 0.171 2.036 sum -5.302 -17.206 -0.164 18.005 Atomic orbital electron populations 1.90757 1.16486 1.89331 1.60610 1.18166 0.86883 0.85229 0.77637 1.90727 1.73946 1.32071 1.62912 1.24105 0.93332 0.89857 1.04599 1.45450 1.35106 1.27510 1.05668 1.22156 0.88493 0.88330 0.91115 1.20507 1.11772 1.07157 0.93049 1.96666 1.89519 1.85875 1.22270 1.21508 0.91097 0.92797 0.88857 1.20515 1.10812 1.05019 0.94205 1.17326 0.75611 0.85231 0.81799 1.90799 1.55469 1.13592 1.80553 1.48099 1.62488 1.04041 1.18027 1.21990 0.93414 1.00896 0.86751 1.22254 0.98315 0.89289 1.05413 1.22637 1.06379 0.94610 0.96680 1.32004 0.99067 0.36560 0.99648 1.93488 1.57760 1.23341 1.66998 1.93477 1.69217 1.21597 1.77979 1.22995 0.93526 0.77937 1.10884 1.16644 0.83424 0.83311 0.83428 1.90966 1.58414 1.61969 1.28860 0.87496 0.88609 0.80997 0.83382 0.89818 0.86929 0.89881 0.86848 0.86949 0.87748 0.84718 0.82901 0.85625 0.83752 0.87087 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -0.66 -21.52 17.33 -20.22 -0.35 -21.87 16 2 C 0.49 14.84 8.12 36.01 0.29 15.13 16 3 O -0.68 -23.33 18.00 -20.23 -0.36 -23.70 16 4 C 0.00 0.09 5.87 -5.19 -0.03 0.06 16 5 N -0.44 -8.61 2.07 -120.61 -0.25 -8.86 16 6 C 0.24 3.81 9.97 -16.81 -0.17 3.64 16 7 C -0.24 -3.37 6.18 -39.97 -0.25 -3.62 16 8 Br -0.03 -0.30 33.69 -68.01 -2.29 -2.59 16 9 C 0.08 1.16 9.58 -38.69 -0.37 0.78 16 10 C -0.30 -5.00 5.19 -104.51 -0.54 -5.54 16 11 C 0.61 9.63 7.05 -12.68 -0.09 9.54 16 12 O -0.53 -8.76 16.45 5.23 0.09 -8.67 16 13 N -0.59 -8.11 2.97 -173.93 -0.52 -8.62 16 14 C 0.09 0.84 6.41 -3.71 -0.02 0.82 16 15 C -0.11 -0.78 6.08 -26.61 -0.16 -0.94 16 16 C -0.17 -1.74 5.10 -26.69 -0.14 -1.88 16 17 C 0.36 5.42 6.08 -26.61 -0.16 5.26 16 18 O -0.59 -15.76 17.05 -57.73 -0.98 -16.75 16 19 O -0.80 -18.77 16.89 -57.73 -0.97 -19.74 16 20 C 0.07 1.13 3.57 -3.56 -0.01 1.12 16 21 C 0.53 10.69 5.90 -14.92 -0.09 10.60 16 22 O -0.52 -11.71 12.51 5.02 0.06 -11.65 16 23 H 0.11 2.41 7.39 -51.93 -0.38 2.03 16 24 H 0.10 1.76 8.00 -51.93 -0.42 1.35 16 25 H 0.17 2.29 8.02 -52.49 -0.42 1.87 16 26 H 0.15 1.71 8.06 -52.49 -0.42 1.29 16 27 H 0.08 0.69 8.14 -51.93 -0.42 0.27 16 28 H 0.11 1.00 7.03 -51.93 -0.37 0.64 16 29 H 0.08 0.50 8.14 -51.93 -0.42 0.08 16 30 H 0.11 0.45 8.14 -51.93 -0.42 0.02 16 31 H 0.11 1.23 7.88 -51.93 -0.41 0.82 16 32 H 0.10 1.12 8.14 -51.93 -0.42 0.70 16 33 H 0.14 1.70 8.14 -51.93 -0.42 1.28 16 34 H 0.34 8.46 8.90 45.56 0.41 8.87 16 35 H 0.31 6.99 8.90 45.56 0.41 7.40 16 36 H 0.15 3.06 3.93 -51.93 -0.20 2.86 16 37 H 0.11 2.01 7.85 -51.93 -0.41 1.60 16 LS Contribution 338.71 15.07 5.10 5.10 Total: -1.00 -44.78 338.71 -6.55 -51.32 By element: Atomic # 1 Polarization: 35.38 SS G_CDS: -4.33 Total: 31.05 kcal Atomic # 6 Polarization: 36.71 SS G_CDS: -1.74 Total: 34.98 kcal Atomic # 7 Polarization: -16.71 SS G_CDS: -0.77 Total: -17.48 kcal Atomic # 8 Polarization: -99.86 SS G_CDS: -2.52 Total: -102.38 kcal Atomic # 35 Polarization: -0.30 SS G_CDS: -2.29 Total: -2.59 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -44.78 -6.55 -51.32 kcal The number of atoms in the molecule is 37 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. REAL300009850835.mol2 38 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 5.590 kcal (2) G-P(sol) polarization free energy of solvation -44.776 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -39.186 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.548 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.324 kcal (6) G-S(sol) free energy of system = (1) + (5) -45.734 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.93 seconds