Wall clock time and date at job start Mon Jan 13 2020 15:23:46 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 1.21538 * 1 3 3 N 1.34777 * 120.00051 * 2 1 4 4 C 1.39649 * 120.00140 * 355.36434 * 3 2 1 5 5 C 1.38709 * 120.12541 * 34.99098 * 4 3 2 6 6 C 1.38271 * 120.02739 * 179.70429 * 5 4 3 7 7 Br 1.89098 * 119.85483 * 180.30084 * 6 5 4 8 8 C 1.38457 * 120.29148 * 0.59295 * 6 5 4 9 9 C 1.38048 * 120.25715 * 359.68550 * 8 6 5 10 10 C 1.39201 * 119.96657 * 0.02562 * 9 8 6 11 11 C 1.48388 * 120.14423 * 179.97438 * 10 9 8 12 12 N 1.32888 * 126.66585 * 179.71123 * 11 10 9 13 13 N 1.28922 * 107.54968 * 179.86407 * 12 11 10 14 14 N 1.28738 * 109.11606 * 0.39956 * 13 12 11 15 15 N 1.28919 * 109.11580 * 359.74522 * 14 13 12 16 16 C 1.48045 * 119.99551 * 179.97438 * 2 1 3 17 17 C 1.39546 * 120.02809 * 0.02562 * 16 2 1 18 18 C 1.37870 * 119.97748 * 179.70004 * 17 16 2 19 19 C 1.39350 * 120.02104 * 0.25726 * 18 17 16 20 Xx 1.57000 * 119.97343 * 180.02562 * 19 18 17 21 20 O 1.41999 * 120.00308 * 359.97438 * 20 19 18 22 21 O 1.42000 * 119.99980 * 180.02562 * 20 19 18 23 22 C 1.39342 * 120.05077 * 359.97438 * 19 18 17 24 23 C 1.37871 * 120.02510 * 359.97438 * 23 19 18 25 24 H 0.97000 * 119.99567 * 175.35886 * 3 2 1 26 25 H 1.07994 * 119.98864 * 359.97438 * 5 4 3 27 26 H 1.07994 * 119.86952 * 179.70616 * 8 6 5 28 27 H 1.07997 * 120.01678 * 180.02562 * 9 8 6 29 28 H 1.07997 * 120.01613 * 359.97438 * 17 16 2 30 29 H 1.07999 * 119.98929 * 180.27585 * 18 17 16 31 30 H 0.96696 * 114.00462 * 179.97438 * 21 20 19 32 31 H 0.96696 * 114.00068 * 179.97438 * 22 20 19 33 32 H 1.08004 * 119.99147 * 180.02562 * 23 19 18 34 33 H 1.07996 * 120.01284 * 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 1.2154 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1945 2.3746 -0.0977 5 6 -0.0498 2.5122 0.4995 6 6 -0.7333 3.7106 0.4067 7 35 -2.4255 3.8954 1.2300 8 6 -0.1867 4.7739 -0.2916 9 6 1.0483 4.6483 -0.8955 10 6 1.7483 3.4486 -0.8037 11 6 3.0759 3.3091 -1.4518 12 7 3.8543 2.2321 -1.4423 13 7 4.9157 2.5136 -2.1178 14 7 4.8359 3.7264 -2.5424 15 7 3.7199 4.2386 -2.1498 16 6 1.9555 -1.2822 0.0006 17 6 1.2583 -2.4910 0.0006 18 6 1.9486 -3.6844 -0.0051 19 6 3.3421 -3.6838 -0.0055 20 8 3.4170 -6.2732 -0.0181 21 8 5.5470 -5.0435 -0.0124 22 6 4.0393 -2.4774 -0.0006 23 6 3.3510 -1.2828 0.0040 24 1 2.8569 1.1685 0.0680 25 1 -0.4831 1.6843 1.0410 26 1 -0.7286 5.7053 -0.3638 27 1 1.4711 5.4804 -1.4388 28 1 0.1783 -2.4917 0.0006 29 1 1.4091 -4.6200 -0.0096 30 1 3.9854 -7.0555 -0.0227 31 1 5.9403 -5.9269 -0.0167 32 1 5.1194 -2.4780 -0.0013 33 1 3.8917 -0.3479 0.0074 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) 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 REAL300019926220.mol2 34 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 15:23:46 Heat of formation + Delta-G solvation = 196.668286 kcal Electronic energy + Delta-G solvation = -26285.358320 eV Core-core repulsion = 22016.103866 eV Total energy + Delta-G solvation = -4269.254454 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 375.010 amu Computer time = 2.40 seconds Orbital eigenvalues (eV) -41.56880 -40.96168 -39.52909 -38.15802 -35.01961 -32.63044 -32.15130 -32.03544 -31.73550 -31.48985 -31.05844 -30.38373 -29.53426 -27.96051 -24.51335 -23.45186 -23.08445 -22.40237 -20.83502 -20.50529 -20.18991 -18.45241 -17.24339 -16.38030 -15.83616 -15.52082 -15.45464 -15.40483 -14.69887 -14.57936 -14.48628 -14.37345 -14.19226 -13.92794 -13.79516 -13.54736 -13.39877 -13.01685 -12.58614 -11.97306 -11.79632 -11.51573 -11.04381 -10.64193 -10.30708 -10.26361 -10.15393 -10.14492 -10.02187 -9.99425 -9.93238 -9.43643 -9.13404 -8.99663 -8.90418 -8.85275 -8.30228 -7.45926 -5.35305 -2.13637 -0.15062 0.37637 1.09524 1.42035 1.70810 2.24935 2.83245 3.11553 3.53798 3.73343 3.96218 4.06945 4.11538 4.25789 4.33591 4.41701 4.82887 4.90703 5.01868 5.18078 5.19821 5.25989 5.34342 5.42617 5.54829 5.57457 5.71203 5.93374 6.14705 6.24065 6.38929 6.48580 6.95686 7.04465 7.30765 7.42160 7.48930 7.58210 7.60272 7.94385 8.08143 10.84010 Molecular weight = 375.01amu Principal moments of inertia in cm(-1) A = 0.009276 B = 0.003220 C = 0.002421 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3017.860828 B = 8693.617852 C =11564.002001 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.517 6.517 2 C 0.561 3.439 3 N -0.637 5.637 4 C 0.153 3.847 5 C -0.091 4.091 6 C -0.087 4.087 7 Br -0.060 7.060 8 C -0.099 4.099 9 C -0.082 4.082 10 C 0.040 3.960 11 C 0.082 3.918 12 N -0.388 5.388 13 N -0.178 5.178 14 N -0.180 5.180 15 N -0.358 5.358 16 C -0.119 4.119 17 C -0.017 4.017 18 C -0.118 4.118 19 C 0.343 3.657 20 O -0.679 6.679 21 O -0.665 6.665 22 C -0.111 4.111 23 C -0.031 4.031 24 H 0.427 0.573 25 H 0.150 0.850 26 H 0.133 0.867 27 H 0.144 0.856 28 H 0.180 0.820 29 H 0.179 0.821 30 H 0.331 0.669 31 H 0.333 0.667 32 H 0.181 0.819 33 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.911 -2.233 8.377 14.732 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 -0.394 6.394 2 C 0.348 3.652 3 N -0.286 5.286 4 C 0.055 3.945 5 C -0.113 4.113 6 C -0.167 4.167 7 Br 0.026 6.974 8 C -0.120 4.120 9 C -0.103 4.103 10 C 0.034 3.966 11 C -0.196 4.196 12 N -0.255 5.255 13 N -0.169 5.169 14 N -0.171 5.171 15 N -0.223 5.223 16 C -0.122 4.122 17 C -0.035 4.035 18 C -0.136 4.136 19 C 0.333 3.667 20 O -0.508 6.508 21 O -0.494 6.494 22 C -0.129 4.129 23 C -0.049 4.049 24 H 0.272 0.728 25 H 0.168 0.832 26 H 0.151 0.849 27 H 0.162 0.838 28 H 0.197 0.803 29 H 0.196 0.804 30 H 0.166 0.834 31 H 0.168 0.832 32 H 0.198 0.802 33 H 0.195 0.805 Dipole moment (debyes) X Y Z Total from point charges -13.016 -1.020 8.161 15.397 hybrid contribution 1.417 -1.968 0.002 2.426 sum -11.598 -2.988 8.163 14.494 Atomic orbital electron populations 1.90791 1.12717 1.87039 1.48862 1.17921 0.87079 0.83158 0.77084 1.43472 1.12547 1.03120 1.69442 1.17383 0.93084 0.85612 0.98384 1.21012 0.93865 0.96851 0.99546 1.21467 0.93579 0.96953 1.04745 1.96632 1.22490 1.98165 1.80160 1.20982 0.95669 0.97868 0.97471 1.21043 0.93336 0.97047 0.98910 1.17609 0.91310 0.93294 0.94356 1.23556 0.97586 0.91420 1.07004 1.74304 1.02347 1.26860 1.21975 1.77940 1.16283 1.10484 1.12173 1.78023 1.13000 1.04045 1.22010 1.74925 1.03146 1.29252 1.14992 1.20394 0.93812 0.94750 1.03293 1.21334 1.01455 0.86210 0.94551 1.21598 0.89254 1.00922 1.01782 1.28835 0.80294 0.54446 1.03153 1.93502 1.30261 1.27072 1.99982 1.93514 1.31659 1.24227 1.99982 1.21628 1.05407 0.85109 1.00731 1.21696 0.92615 0.96009 0.94602 0.72826 0.83237 0.84862 0.83793 0.80255 0.80380 0.83383 0.83196 0.80153 0.80456 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -0.52 -8.02 13.76 5.33 0.07 -7.95 16 2 C 0.56 7.84 7.62 -12.24 -0.09 7.75 16 3 N -0.64 -10.04 4.68 -10.49 -0.05 -10.09 16 4 C 0.15 2.65 6.30 -83.48 -0.53 2.13 16 5 C -0.09 -1.42 8.42 -39.40 -0.33 -1.76 16 6 C -0.09 -1.26 6.22 -39.49 -0.25 -1.50 16 7 Br -0.06 -0.73 33.69 -68.01 -2.29 -3.02 16 8 C -0.10 -1.42 9.76 -39.57 -0.39 -1.80 16 9 C -0.08 -1.38 9.69 -39.29 -0.38 -1.76 16 10 C 0.04 0.79 5.89 -104.72 -0.62 0.17 16 11 C 0.08 1.94 7.88 -156.41 -1.23 0.71 16 12 N -0.39 -9.25 9.75 32.13 0.31 -8.94 16 13 N -0.18 -4.73 13.45 60.35 0.81 -3.92 16 14 N -0.18 -4.96 13.45 60.35 0.81 -4.15 16 15 N -0.36 -9.39 12.15 32.13 0.39 -9.00 16 16 C -0.12 -1.29 5.88 -104.90 -0.62 -1.91 16 17 C -0.02 -0.15 9.58 -39.23 -0.38 -0.52 16 18 C -0.12 -1.08 9.74 -39.30 -0.38 -1.46 16 19 C 0.34 4.04 9.79 -38.76 -0.38 3.66 16 20 O -0.68 -11.60 17.23 -57.73 -0.99 -12.59 16 21 O -0.66 -11.65 17.23 -57.73 -0.99 -12.65 16 22 C -0.11 -1.16 9.73 -39.31 -0.38 -1.55 16 23 C -0.03 -0.32 9.53 -39.22 -0.37 -0.69 16 24 H 0.43 6.76 4.54 -40.82 -0.19 6.57 16 25 H 0.15 2.29 6.21 -52.49 -0.33 1.96 16 26 H 0.13 1.54 8.06 -52.49 -0.42 1.12 16 27 H 0.14 2.41 7.88 -52.49 -0.41 1.99 16 28 H 0.18 1.26 7.64 -52.49 -0.40 0.86 16 29 H 0.18 1.45 7.75 -52.49 -0.41 1.05 16 30 H 0.33 4.71 8.90 45.56 0.41 5.12 16 31 H 0.33 4.82 8.90 45.56 0.41 5.22 16 32 H 0.18 1.86 7.75 -52.48 -0.41 1.45 16 33 H 0.18 1.89 6.40 -52.49 -0.34 1.55 16 LS Contribution 325.48 15.07 4.90 4.90 Total: -1.00 -33.62 325.48 -5.43 -39.06 By element: Atomic # 1 Polarization: 28.98 SS G_CDS: -2.09 Total: 26.89 kcal Atomic # 6 Polarization: 7.79 SS G_CDS: -6.32 Total: 1.46 kcal Atomic # 7 Polarization: -38.38 SS G_CDS: 2.28 Total: -36.10 kcal Atomic # 8 Polarization: -31.27 SS G_CDS: -1.92 Total: -33.19 kcal Atomic # 35 Polarization: -0.73 SS G_CDS: -2.29 Total: -3.02 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -33.62 -5.43 -39.06 kcal The number of atoms in the molecule is 33 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. REAL300019926220.mol2 34 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 235.724 kcal (2) G-P(sol) polarization free energy of solvation -33.621 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.103 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.435 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.056 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.668 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.40 seconds