Wall clock time and date at job start Mon Jan 13 2020 21:41:41 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 1.21926 * 1 3 3 O 1.21923 * 119.99742 * 2 1 4 4 C 1.50695 * 120.00120 * 179.72369 * 2 1 3 5 5 N 1.46501 * 109.47019 * 359.97438 * 4 2 1 6 6 C 1.35469 * 119.46807 * 89.99997 * 5 4 2 7 7 C 1.35826 * 121.21882 * 179.97438 * 6 5 4 8 8 Br 1.89097 * 119.94704 * 179.97438 * 7 6 5 9 9 C 1.39533 * 120.11368 * 359.97438 * 7 6 5 10 10 C 1.39348 * 118.95230 * 0.02562 * 9 7 6 11 11 C 1.47086 * 120.57547 * 180.02562 * 10 9 7 12 12 O 1.21652 * 119.99822 * 50.76115 * 11 10 9 13 13 N 1.34773 * 119.99878 * 230.75382 * 11 10 9 14 14 C 1.46930 * 120.63060 * 4.79618 * 13 11 10 15 15 C 1.53628 * 108.54024 * 126.36505 * 14 13 11 16 16 C 1.53040 * 109.24038 * 54.85986 * 15 14 13 17 Xx 1.57008 * 109.45905 * 178.49029 * 16 15 14 18 17 O 1.41999 * 119.99449 * 270.06239 * 17 16 15 19 18 O 1.41996 * 120.00114 * 90.06619 * 17 16 15 20 19 C 1.53044 * 109.53840 * 298.50434 * 16 15 14 21 20 C 1.46927 * 120.62713 * 185.07276 * 13 11 10 22 21 C 1.34650 * 119.47384 * 269.72913 * 5 4 2 23 22 O 1.21893 * 120.08688 * 359.97438 * 22 5 4 24 23 H 1.08998 * 109.47307 * 119.99553 * 4 2 1 25 24 H 1.08999 * 109.47225 * 240.00360 * 4 2 1 26 25 H 1.07999 * 119.39380 * 359.97438 * 6 5 4 27 26 H 1.07997 * 120.52388 * 180.02562 * 9 7 6 28 27 H 1.08998 * 109.58243 * 246.19562 * 14 13 11 29 28 H 1.09000 * 109.58429 * 6.62682 * 14 13 11 30 29 H 1.08994 * 109.63465 * 294.86376 * 15 14 13 31 30 H 1.08997 * 109.42681 * 174.72041 * 15 14 13 32 31 H 1.08996 * 109.46791 * 58.52485 * 16 15 14 33 32 H 0.96700 * 113.99585 * 179.97438 * 18 17 16 34 33 H 0.96700 * 113.99948 * 180.02562 * 19 17 16 35 34 H 1.09001 * 109.50117 * 301.42053 * 20 16 15 36 35 H 1.08998 * 109.49922 * 181.31497 * 20 16 15 37 36 H 1.08993 * 109.59168 * 353.37664 * 21 13 11 38 37 H 1.09002 * 109.58465 * 113.66168 * 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0063 5 7 1.0208 -2.4185 0.0123 6 6 0.5872 -2.9310 -1.1644 7 6 -0.2946 -3.9635 -1.2004 8 35 -0.8764 -4.6505 -2.8633 9 6 -0.7720 -4.5181 -0.0123 10 6 -0.3300 -3.9955 1.2015 11 6 -0.8096 -4.5532 2.4752 12 8 -0.7610 -5.7530 2.6705 13 7 -1.3027 -3.7351 3.4259 14 6 -1.4653 -2.2981 3.1662 15 6 -2.9166 -1.9057 3.4820 16 6 -3.2528 -2.3271 4.9143 17 8 -4.9726 -0.6169 5.8241 18 8 -5.8023 -2.7791 4.9960 19 6 -3.1261 -3.8468 5.0438 20 6 -1.6824 -4.2622 4.7438 21 6 0.5949 -2.9198 1.1872 22 8 1.0007 -2.4486 2.2356 23 1 2.5994 -1.3671 -0.8834 24 1 2.5994 -1.3585 0.8966 25 1 0.9495 -2.5109 -2.0911 26 1 -1.4730 -5.3394 -0.0332 27 1 -0.7843 -1.7326 3.8022 28 1 -1.2485 -2.0893 2.1186 29 1 -3.5909 -2.4068 2.7875 30 1 -3.0297 -0.8260 3.3845 31 1 -2.5623 -1.8450 5.6063 32 1 -5.9072 -0.4402 5.9988 33 1 -6.6686 -2.4247 5.2388 34 1 -3.7984 -4.3297 4.3346 35 1 -3.3882 -4.1487 6.0578 36 1 -1.6089 -5.3497 4.7374 37 1 -1.0171 -3.8555 5.5054 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 REAL300009850668.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 21:41:41 Heat of formation + Delta-G solvation = -71.907254 kcal Electronic energy + Delta-G solvation = -29086.790567 eV Core-core repulsion = 24531.714044 eV Total energy + Delta-G solvation = -4555.076523 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 = 3.11 seconds Orbital eigenvalues (eV) -41.71623 -40.23402 -37.86508 -37.40968 -37.02351 -34.52254 -33.18794 -32.69191 -32.07682 -31.50296 -31.38382 -30.82835 -29.16489 -27.65687 -26.14063 -24.55439 -23.65127 -22.79564 -21.48772 -19.83179 -18.82302 -18.25295 -17.27372 -17.03198 -16.59099 -15.96836 -15.66699 -15.39678 -14.87038 -14.84401 -14.54199 -14.26819 -14.09459 -13.99115 -13.87356 -13.51695 -13.41359 -13.26329 -13.12595 -13.00229 -12.83498 -12.51979 -12.36173 -11.91588 -11.60622 -11.51124 -11.41972 -10.88644 -10.56631 -10.36067 -10.08182 -9.82400 -9.55645 -9.47413 -9.31429 -8.41701 -8.19933 -8.14506 -8.02217 -7.48445 -4.86044 -1.26578 0.42964 1.38229 1.55518 2.28333 2.45196 2.91727 3.49322 3.56117 3.61761 3.95386 3.96955 4.21329 4.33458 4.47661 4.58515 4.64237 4.72785 4.87525 4.94136 5.00993 5.10373 5.20740 5.41137 5.45741 5.49072 5.54791 5.66866 5.70164 5.76010 5.86429 5.98249 6.10141 6.26822 6.83200 6.99186 7.80380 7.95806 7.97271 8.14493 10.00106 10.33904 Molecular weight = 374.04amu Principal moments of inertia in cm(-1) A = 0.009009 B = 0.003964 C = 0.003323 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3107.347027 B = 7062.535264 C = 8423.409992 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.677 6.677 2 C 0.491 3.509 3 O -0.676 6.676 4 C 0.006 3.994 5 N -0.440 5.440 6 C 0.237 3.763 7 C -0.238 4.238 8 Br -0.025 7.025 9 C 0.079 3.921 10 C -0.291 4.291 11 C 0.610 3.390 12 O -0.528 6.528 13 N -0.613 5.613 14 C 0.141 3.859 15 C -0.190 4.190 16 C 0.390 3.610 17 O -0.735 6.735 18 O -0.739 6.739 19 C -0.180 4.180 20 C 0.131 3.869 21 C 0.535 3.465 22 O -0.531 6.531 23 H 0.098 0.902 24 H 0.109 0.891 25 H 0.173 0.827 26 H 0.148 0.852 27 H 0.101 0.899 28 H 0.127 0.873 29 H 0.112 0.888 30 H 0.127 0.873 31 H 0.149 0.851 32 H 0.321 0.679 33 H 0.320 0.680 34 H 0.116 0.884 35 H 0.120 0.880 36 H 0.130 0.870 37 H 0.091 0.909 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.142 -14.425 -2.246 14.600 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 -0.592 6.592 2 C 0.324 3.676 3 O -0.590 6.590 4 C -0.117 4.117 5 N -0.143 5.143 6 C 0.097 3.903 7 C -0.322 4.322 8 Br 0.058 6.942 9 C 0.055 3.945 10 C -0.300 4.300 11 C 0.400 3.600 12 O -0.404 6.404 13 N -0.345 5.345 14 C 0.018 3.982 15 C -0.227 4.227 16 C 0.366 3.634 17 O -0.565 6.565 18 O -0.569 6.569 19 C -0.218 4.218 20 C 0.008 3.992 21 C 0.336 3.664 22 O -0.413 6.413 23 H 0.116 0.884 24 H 0.127 0.873 25 H 0.190 0.810 26 H 0.166 0.834 27 H 0.119 0.881 28 H 0.145 0.855 29 H 0.131 0.869 30 H 0.145 0.855 31 H 0.167 0.833 32 H 0.155 0.845 33 H 0.153 0.847 34 H 0.134 0.866 35 H 0.138 0.862 36 H 0.148 0.852 37 H 0.109 0.891 Dipole moment (debyes) X Y Z Total from point charges 1.288 -15.002 -2.351 15.240 hybrid contribution -1.512 0.591 0.556 1.716 sum -0.223 -14.411 -1.795 14.524 Atomic orbital electron populations 1.90698 1.17046 1.89656 1.61752 1.18182 0.86706 0.85452 0.77286 1.90745 1.73883 1.32219 1.62193 1.24000 0.93293 0.89467 1.04909 1.45414 1.35545 1.27564 1.05734 1.22149 0.88610 0.88365 0.91141 1.20542 1.11521 1.06963 0.93180 1.96687 1.89452 1.85584 1.22444 1.21547 0.91153 0.92906 0.88914 1.20489 1.10283 1.05067 0.94133 1.17329 0.75445 0.85168 0.82054 1.90802 1.55722 1.14303 1.79612 1.48218 1.63750 1.08976 1.13598 1.22221 0.89370 0.79955 1.06640 1.23487 0.97862 1.07567 0.93806 1.31857 0.40119 0.93791 0.97617 1.93494 1.22742 1.50173 1.90092 1.93486 1.27099 1.46708 1.89609 1.23252 0.98326 0.92097 1.08139 1.21875 0.89419 1.03442 0.84493 1.16661 0.83000 0.83337 0.83381 1.90916 1.58909 1.62110 1.29318 0.88417 0.87285 0.80985 0.83397 0.88054 0.85535 0.86947 0.85478 0.83333 0.84546 0.84734 0.86592 0.86209 0.85192 0.89077 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -20.29 17.33 -20.23 -0.35 -20.64 16 2 C 0.49 13.67 8.12 36.00 0.29 13.96 16 3 O -0.68 -21.49 18.00 -20.23 -0.36 -21.86 16 4 C 0.01 0.13 5.88 -5.20 -0.03 0.10 16 5 N -0.44 -7.86 2.06 -120.61 -0.25 -8.11 16 6 C 0.24 3.44 9.97 -16.81 -0.17 3.27 16 7 C -0.24 -3.09 6.18 -39.96 -0.25 -3.34 16 8 Br -0.03 -0.27 33.69 -68.01 -2.29 -2.56 16 9 C 0.08 1.05 9.61 -38.69 -0.37 0.68 16 10 C -0.29 -4.49 4.76 -104.51 -0.50 -4.99 16 11 C 0.61 8.95 6.91 -12.67 -0.09 8.86 16 12 O -0.53 -8.48 16.47 5.23 0.09 -8.39 16 13 N -0.61 -7.38 2.89 -173.89 -0.50 -7.88 16 14 C 0.14 1.80 4.62 -3.48 -0.02 1.78 16 15 C -0.19 -2.18 6.10 -26.38 -0.16 -2.34 16 16 C 0.39 4.26 5.51 -26.69 -0.15 4.11 16 17 O -0.73 -15.02 17.78 -57.73 -1.03 -16.05 16 18 O -0.74 -14.35 16.95 -57.73 -0.98 -15.33 16 19 C -0.18 -1.56 5.25 -26.61 -0.14 -1.70 16 20 C 0.13 1.09 6.44 -3.71 -0.02 1.06 16 21 C 0.54 9.68 5.95 -14.93 -0.09 9.59 16 22 O -0.53 -10.60 13.75 5.02 0.07 -10.53 16 23 H 0.10 1.62 8.00 -51.93 -0.42 1.20 16 24 H 0.11 2.20 7.37 -51.93 -0.38 1.82 16 25 H 0.17 2.06 8.02 -52.49 -0.42 1.64 16 26 H 0.15 1.66 8.06 -52.49 -0.42 1.24 16 27 H 0.10 1.26 7.86 -51.93 -0.41 0.85 16 28 H 0.13 2.04 5.12 -51.93 -0.27 1.77 16 29 H 0.11 1.34 8.14 -51.93 -0.42 0.92 16 30 H 0.13 1.54 8.14 -51.93 -0.42 1.12 16 31 H 0.15 1.15 8.14 -51.93 -0.42 0.73 16 32 H 0.32 5.87 8.90 45.56 0.41 6.28 16 33 H 0.32 5.68 8.90 45.56 0.41 6.08 16 34 H 0.12 1.21 7.98 -51.93 -0.41 0.80 16 35 H 0.12 0.85 8.14 -51.93 -0.42 0.43 16 36 H 0.13 1.09 6.99 -51.93 -0.36 0.72 16 37 H 0.09 0.55 8.14 -51.93 -0.42 0.13 16 LS Contribution 342.12 15.07 5.16 5.16 Total: -1.00 -42.89 342.12 -6.53 -49.43 By element: Atomic # 1 Polarization: 30.13 SS G_CDS: -4.40 Total: 25.73 kcal Atomic # 6 Polarization: 32.73 SS G_CDS: -1.69 Total: 31.04 kcal Atomic # 7 Polarization: -15.24 SS G_CDS: -0.75 Total: -15.99 kcal Atomic # 8 Polarization: -90.24 SS G_CDS: -2.56 Total: -92.80 kcal Atomic # 35 Polarization: -0.27 SS G_CDS: -2.29 Total: -2.56 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -42.89 -6.53 -49.43 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. REAL300009850668.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 -22.480 kcal (2) G-P(sol) polarization free energy of solvation -42.894 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -65.374 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.533 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.428 kcal (6) G-S(sol) free energy of system = (1) + (5) -71.907 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.11 seconds