Wall clock time and date at job start Mon Jan 13 2020 22:51:46 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 1.22268 * 1 3 3 O 1.22261 * 119.99346 * 2 1 4 4 C 1.47725 * 120.00333 * 180.02562 * 2 1 3 5 5 C 1.39873 * 120.60029 * 5.22802 * 4 2 1 6 6 C 1.38633 * 118.32751 * 180.25018 * 5 4 2 7 7 Br 1.89098 * 120.28140 * 179.76821 * 6 5 4 8 8 C 1.38645 * 119.43942 * 359.74685 * 6 5 4 9 9 N 1.31681 * 121.18814 * 0.02562 * 8 6 5 10 10 C 1.32390 * 121.82854 * 359.97438 * 9 8 6 11 11 C 1.48333 * 119.79452 * 179.97438 * 10 9 8 12 12 O 1.21486 * 120.00298 * 103.71543 * 11 10 9 13 13 N 1.34785 * 119.99709 * 283.72003 * 11 10 9 14 14 C 1.47526 * 125.65760 * 0.02562 * 13 11 10 15 15 C 1.55140 * 104.99312 * 203.90603 * 14 13 11 16 16 C 1.53945 * 101.42561 * 324.25580 * 15 14 13 17 17 C 1.52502 * 115.78636 * 264.92394 * 16 15 14 18 18 C 1.54022 * 86.67809 * 217.22553 * 17 16 15 19 19 C 1.52991 * 113.57463 * 139.08077 * 18 17 16 20 Xx 1.57002 * 109.47182 * 176.40381 * 19 18 17 21 20 O 1.42000 * 120.00094 * 180.02562 * 20 19 18 22 21 O 1.42003 * 119.99898 * 359.97438 * 20 19 18 23 22 C 1.52655 * 115.85753 * 163.34059 * 16 15 14 24 23 C 1.47333 * 125.65472 * 179.97438 * 13 11 10 25 24 H 1.07997 * 120.83374 * 0.02562 * 5 4 2 26 25 H 1.08000 * 119.40645 * 179.97438 * 8 6 5 27 26 H 1.08995 * 110.33962 * 322.79013 * 14 13 11 28 27 H 1.09002 * 110.33233 * 85.02773 * 14 13 11 29 28 H 1.08999 * 111.03288 * 206.21871 * 15 14 13 30 29 H 1.09005 * 111.03094 * 82.29566 * 15 14 13 31 30 H 1.09001 * 113.67759 * 102.78008 * 17 16 15 32 31 H 1.08998 * 113.76693 * 331.68156 * 17 16 15 33 32 H 1.09002 * 113.57114 * 269.78102 * 18 17 16 34 33 H 1.08999 * 109.47476 * 296.40425 * 19 18 17 35 34 H 1.09000 * 109.47445 * 56.40615 * 19 18 17 36 35 H 0.96696 * 113.99971 * 180.02562 * 21 20 19 37 36 H 0.96695 * 113.99850 * 179.97438 * 22 20 19 38 37 H 1.09001 * 113.67797 * 28.28961 * 23 16 15 39 38 H 1.09005 * 113.72966 * 257.13788 * 23 16 15 40 39 H 1.09002 * 109.97849 * 58.70852 * 24 13 11 41 40 H 1.09000 * 109.98356 * 297.42279 * 24 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 1.2227 0.0000 0.0000 3 8 1.8339 1.0589 0.0000 4 6 1.9614 -1.2793 -0.0006 5 6 1.2792 -2.4954 -0.1108 6 6 2.0188 -3.6679 -0.1010 7 35 1.1525 -5.3430 -0.2402 8 6 3.3992 -3.6019 0.0112 9 7 4.0208 -2.4452 0.1092 10 6 3.3629 -1.2964 0.1049 11 6 4.1089 -0.0193 0.2185 12 8 4.2812 0.6730 -0.7648 13 7 4.5957 0.3729 1.4126 14 6 4.4605 -0.3674 2.6815 15 6 4.6034 0.7079 3.7907 16 6 5.6492 1.6508 3.1684 17 6 7.0966 1.3982 3.5772 18 6 7.2738 2.9281 3.5618 19 6 8.1152 3.4584 4.7244 20 8 9.0628 5.7316 5.5277 21 8 7.7365 5.6857 3.4570 22 6 5.7560 3.0363 3.8002 23 6 5.3519 1.6115 1.6669 24 1 0.2030 -2.5204 -0.1977 25 1 3.9748 -4.5156 0.0192 26 1 3.4820 -0.8440 2.7397 27 1 5.2514 -1.1120 2.7717 28 1 4.9747 0.2682 4.7163 29 1 3.6590 1.2263 3.9569 30 1 7.6825 0.8820 2.8167 31 1 7.2025 0.9552 4.5674 32 1 7.5924 3.3203 2.5960 33 1 7.6058 3.2515 5.6656 34 1 9.0883 2.9673 4.7223 35 1 9.1277 6.6789 5.3451 36 1 7.9104 6.6368 3.4446 37 1 5.4790 3.0594 4.8542 38 1 5.2762 3.8225 3.2171 39 1 4.7542 2.4777 1.3831 40 1 6.2844 1.6011 1.1026 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850872.mol2 41 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 22:51:46 Heat of formation + Delta-G solvation = -7.529021 kcal Electronic energy + Delta-G solvation = -29443.418223 eV Core-core repulsion = 24926.051782 eV Total energy + Delta-G solvation = -4517.366441 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 384.055 amu Computer time = 1.15 seconds Orbital eigenvalues (eV) -41.15600 -40.12178 -38.22504 -37.01772 -35.90691 -33.10591 -32.41151 -31.76395 -31.49618 -31.15135 -31.10609 -29.59262 -29.36854 -26.81135 -26.52300 -24.15873 -23.95214 -22.93457 -21.08075 -19.83892 -18.93631 -18.78957 -17.30331 -16.52236 -16.33626 -15.91357 -15.45008 -15.21371 -14.92022 -14.67143 -14.39128 -14.23465 -14.00234 -13.69103 -13.65003 -13.36573 -13.16280 -12.91929 -12.90340 -12.80395 -12.73001 -12.54849 -12.20606 -12.13245 -11.89298 -11.52248 -11.22296 -11.09975 -10.73757 -10.66175 -10.41255 -9.88078 -9.87408 -9.75067 -9.30403 -9.23770 -8.74435 -8.57834 -8.29498 -7.93582 -7.79243 -7.63106 -5.12197 -1.50029 0.91869 1.40232 1.59764 3.11327 3.22277 3.35845 3.50506 3.66647 3.76856 3.83463 4.00250 4.08918 4.30213 4.51243 4.59089 4.81446 4.93420 4.99329 5.04051 5.10653 5.11551 5.21795 5.30717 5.46938 5.47188 5.55449 5.64362 5.68851 5.70852 5.79359 5.86987 5.97318 6.01389 6.02675 6.19685 6.36399 6.61159 6.79064 7.69692 7.82678 7.88441 7.92217 8.71536 10.12869 10.51944 Molecular weight = 384.06amu Principal moments of inertia in cm(-1) A = 0.018685 B = 0.002189 C = 0.002067 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1498.146276 B =12790.206057 C =13541.093235 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.520 3.480 3 O -0.647 6.647 4 C -0.141 4.141 5 C -0.016 4.016 6 C -0.147 4.147 7 Br -0.046 7.046 8 C 0.120 3.880 9 N -0.462 5.462 10 C 0.131 3.869 11 C 0.629 3.371 12 O -0.503 6.503 13 N -0.611 5.611 14 C 0.106 3.894 15 C -0.116 4.116 16 C -0.092 4.092 17 C -0.087 4.087 18 C -0.172 4.172 19 C 0.388 3.612 20 O -0.749 6.749 21 O -0.700 6.700 22 C -0.112 4.112 23 C 0.139 3.861 24 H 0.155 0.845 25 H 0.164 0.836 26 H 0.070 0.930 27 H 0.069 0.931 28 H 0.085 0.915 29 H 0.088 0.912 30 H 0.100 0.900 31 H 0.100 0.900 32 H 0.145 0.855 33 H 0.137 0.863 34 H 0.136 0.864 35 H 0.324 0.676 36 H 0.327 0.673 37 H 0.097 0.903 38 H 0.094 0.906 39 H 0.082 0.918 40 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.218 -11.913 10.346 18.798 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 -0.589 6.589 2 C 0.353 3.647 3 O -0.561 6.561 4 C -0.147 4.147 5 C -0.043 4.043 6 C -0.228 4.228 7 Br 0.039 6.961 8 C -0.041 4.041 9 N -0.173 5.173 10 C -0.009 4.009 11 C 0.416 3.584 12 O -0.375 6.375 13 N -0.348 5.348 14 C -0.017 4.017 15 C -0.154 4.154 16 C -0.093 4.093 17 C -0.125 4.125 18 C -0.189 4.189 19 C 0.345 3.655 20 O -0.580 6.580 21 O -0.530 6.530 22 C -0.150 4.150 23 C 0.017 3.983 24 H 0.172 0.828 25 H 0.181 0.819 26 H 0.088 0.912 27 H 0.087 0.913 28 H 0.104 0.896 29 H 0.106 0.894 30 H 0.119 0.881 31 H 0.119 0.881 32 H 0.163 0.837 33 H 0.155 0.845 34 H 0.154 0.846 35 H 0.158 0.842 36 H 0.161 0.839 37 H 0.115 0.885 38 H 0.113 0.887 39 H 0.100 0.900 40 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 10.461 -13.278 9.861 19.570 hybrid contribution -0.467 1.582 -0.242 1.667 sum 9.994 -11.696 9.619 18.144 Atomic orbital electron populations 1.90766 1.16602 1.89672 1.61901 1.16551 0.86127 0.84035 0.77995 1.90835 1.72952 1.31873 1.60438 1.24203 0.93768 1.01352 0.95403 1.21926 1.01653 0.89322 0.91410 1.23073 0.96505 0.92529 1.10737 1.96649 1.79417 1.22764 1.97308 1.22688 0.89684 0.96097 0.95599 1.67639 1.39536 0.97279 1.12892 1.21318 0.91411 0.92024 0.96155 1.16788 0.76341 0.83402 0.81860 1.90738 1.56495 1.53625 1.36640 1.48026 1.56647 1.22542 1.07568 1.22237 1.01874 0.94574 0.83050 1.22645 0.99434 0.95978 0.97339 1.21891 0.94066 0.96870 0.96425 1.23148 0.96971 0.88395 1.03949 1.24159 0.97734 0.95218 1.01825 1.31975 1.02529 0.31073 0.99919 1.93415 1.82350 1.24426 1.57789 1.93464 1.80679 1.24519 1.54307 1.23022 0.92722 0.96834 1.02373 1.21420 0.96390 0.88735 0.91802 0.82769 0.81872 0.91150 0.91321 0.89622 0.89358 0.88127 0.88125 0.83696 0.84526 0.84646 0.84182 0.83899 0.88479 0.88703 0.89993 0.91250 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.67 -22.65 17.33 -20.52 -0.36 -23.00 16 2 C 0.52 16.27 7.98 34.61 0.28 16.55 16 3 O -0.65 -21.72 14.64 -27.03 -0.40 -22.12 16 4 C -0.14 -3.54 5.91 -104.54 -0.62 -4.16 16 5 C -0.02 -0.33 9.47 -38.82 -0.37 -0.70 16 6 C -0.15 -2.48 6.25 -39.29 -0.25 -2.73 16 7 Br -0.05 -0.61 33.73 -68.01 -2.29 -2.90 16 8 C 0.12 1.93 10.93 -17.47 -0.19 1.73 16 9 N -0.46 -8.75 10.28 -9.45 -0.10 -8.85 16 10 C 0.13 2.96 5.45 -82.60 -0.45 2.51 16 11 C 0.63 14.68 5.39 -12.10 -0.07 14.61 16 12 O -0.50 -13.69 16.45 -14.85 -0.24 -13.93 16 13 N -0.61 -10.94 3.34 -171.71 -0.57 -11.52 16 14 C 0.11 1.41 6.70 -2.35 -0.02 1.40 16 15 C -0.12 -1.07 6.44 -25.11 -0.16 -1.23 16 16 C -0.09 -0.78 0.92 -154.41 -0.14 -0.92 16 17 C -0.09 -0.35 6.89 -26.45 -0.18 -0.53 16 18 C -0.17 -0.95 3.17 -89.59 -0.28 -1.24 16 19 C 0.39 1.72 9.52 37.15 0.35 2.08 16 20 O -0.75 -12.57 17.78 -57.73 -1.03 -13.60 16 21 O -0.70 -11.30 16.57 -57.73 -0.96 -12.26 16 22 C -0.11 -0.84 6.98 -26.38 -0.18 -1.03 16 23 C 0.14 1.98 6.23 -3.53 -0.02 1.96 16 24 H 0.15 3.23 7.74 -52.49 -0.41 2.83 16 25 H 0.16 1.97 8.06 -52.49 -0.42 1.55 16 26 H 0.07 1.09 7.70 -51.93 -0.40 0.69 16 27 H 0.07 0.76 8.14 -51.93 -0.42 0.34 16 28 H 0.09 0.47 7.98 -51.93 -0.41 0.06 16 29 H 0.09 0.96 8.14 -51.93 -0.42 0.54 16 30 H 0.10 0.40 8.03 -51.93 -0.42 -0.01 16 31 H 0.10 0.07 7.99 -51.93 -0.41 -0.35 16 32 H 0.15 1.14 7.78 -51.93 -0.40 0.74 16 33 H 0.14 0.12 7.88 -51.93 -0.41 -0.29 16 34 H 0.14 0.08 8.14 -51.93 -0.42 -0.35 16 35 H 0.32 4.92 8.90 45.56 0.41 5.32 16 36 H 0.33 4.86 8.90 45.56 0.41 5.27 16 37 H 0.10 0.51 7.92 -51.93 -0.41 0.10 16 38 H 0.09 1.00 8.01 -51.93 -0.42 0.58 16 39 H 0.08 1.40 7.99 -51.93 -0.41 0.99 16 40 H 0.07 0.91 7.89 -51.93 -0.41 0.50 16 LS Contribution 365.54 15.07 5.51 5.51 Total: -1.00 -47.73 365.54 -8.13 -55.86 By element: Atomic # 1 Polarization: 23.90 SS G_CDS: -5.40 Total: 18.50 kcal Atomic # 6 Polarization: 30.60 SS G_CDS: -2.30 Total: 28.30 kcal Atomic # 7 Polarization: -19.69 SS G_CDS: -0.67 Total: -20.36 kcal Atomic # 8 Polarization: -81.93 SS G_CDS: -2.98 Total: -84.91 kcal Atomic # 35 Polarization: -0.61 SS G_CDS: -2.29 Total: -2.90 kcal Total LS contribution 5.51 Total: 5.51 kcal Total: -47.73 -8.13 -55.86 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. REAL300009850872.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 48.334 kcal (2) G-P(sol) polarization free energy of solvation -47.731 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 0.603 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.132 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.863 kcal (6) G-S(sol) free energy of system = (1) + (5) -7.529 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.15 seconds