Wall clock time and date at job start Fri Jan 17 2020 00:09:21 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 O 2 2 C 1.21930 * 1 3 3 O 1.21914 * 119.99918 * 2 1 4 4 C 1.50699 * 119.99304 * 180.02562 * 2 1 3 5 5 C 1.53005 * 109.46921 * 269.99432 * 4 2 1 6 6 C 1.50703 * 109.46987 * 175.00457 * 5 4 2 7 7 C 1.38197 * 120.00331 * 100.00283 * 6 5 4 8 8 C 1.38264 * 120.00751 * 179.97438 * 7 6 5 9 9 C 1.38220 * 120.02168 * 0.04875 * 8 7 6 10 10 C 1.38243 * 120.00826 * 359.97438 * 9 8 7 11 11 C 1.38305 * 119.98887 * 359.67657 * 10 9 8 12 12 Br 1.89099 * 120.00941 * 180.29721 * 11 10 9 13 13 N 1.46906 * 109.46549 * 150.00300 * 4 2 1 14 14 H 1.00907 * 109.46405 * 174.99645 * 13 4 2 15 15 H 1.00896 * 109.47329 * 54.99829 * 13 4 2 16 16 C 1.46897 * 109.46864 * 294.99135 * 13 4 2 17 17 C 1.50706 * 109.46900 * 180.02562 * 16 13 4 18 18 C 1.38368 * 119.87987 * 269.72825 * 17 16 13 19 19 C 1.37977 * 120.11866 * 179.76599 * 18 17 16 20 20 C 1.39386 * 119.87751 * 0.52862 * 19 18 17 21 Xx 1.56996 * 120.12036 * 179.69855 * 20 19 18 22 21 O 1.41997 * 120.00232 * 180.02562 * 21 20 19 23 22 O 1.41999 * 120.00066 * 0.02765 * 21 20 19 24 23 C 1.39389 * 119.75925 * 359.72991 * 20 19 18 25 24 C 1.37977 * 119.87474 * 359.97438 * 24 20 19 26 25 H 1.08994 * 109.48085 * 30.00035 * 4 2 1 27 26 H 1.09000 * 109.47423 * 295.00814 * 5 4 2 28 27 H 1.09004 * 109.46992 * 55.00595 * 5 4 2 29 28 H 1.08001 * 119.99475 * 359.97438 * 7 6 5 30 29 H 1.08005 * 119.98477 * 180.02562 * 8 7 6 31 30 H 1.08000 * 119.99149 * 179.97438 * 9 8 7 32 31 H 1.07997 * 120.00031 * 179.97438 * 10 9 8 33 32 H 1.09000 * 109.46743 * 60.01022 * 16 13 4 34 33 H 1.09000 * 109.47313 * 300.00205 * 16 13 4 35 34 H 1.08003 * 119.93508 * 0.02562 * 18 17 16 36 35 H 1.08001 * 120.05866 * 180.23724 * 19 18 17 37 36 H 0.96697 * 114.00283 * 180.02562 * 22 21 20 38 37 H 0.96702 * 114.00184 * 179.97438 * 23 21 20 39 38 H 1.07998 * 120.06232 * 180.02562 * 24 20 19 40 39 H 1.07997 * 119.93666 * 180.02562 * 25 24 20 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 -0.0006 5 6 2.2277 -1.7474 1.4418 6 6 2.8713 -3.1101 1.4430 7 6 4.2371 -3.2291 1.6173 8 6 4.8277 -4.4793 1.6189 9 6 4.0526 -5.6104 1.4453 10 6 2.6864 -5.4923 1.2705 11 6 2.0943 -4.2424 1.2759 12 35 0.2244 -4.0807 1.0452 13 7 3.2563 -1.1292 -0.6930 14 1 3.7958 -1.9790 -0.6221 15 1 3.7668 -0.3702 -0.2673 16 6 3.0110 -0.8215 -2.1083 17 6 4.3279 -0.6416 -2.8187 18 6 4.9067 0.6131 -2.8903 19 6 6.1146 0.7826 -3.5354 20 6 6.7463 -0.3111 -4.1251 21 8 8.7584 -1.2392 -5.4669 22 8 8.7163 1.1621 -4.9370 23 6 6.1560 -1.5718 -4.0545 24 6 4.9509 -1.7309 -3.4017 25 1 1.3836 -2.0646 -0.5147 26 1 2.8901 -1.0322 1.9294 27 1 1.2813 -1.7921 1.9808 28 1 4.8432 -2.3454 1.7521 29 1 5.8950 -4.5718 1.7555 30 1 4.5144 -6.5867 1.4463 31 1 2.0809 -6.3762 1.1344 32 1 2.4282 0.0964 -2.1848 33 1 2.4595 -1.6416 -2.5681 34 1 4.4141 1.4606 -2.4368 35 1 6.5674 1.7617 -3.5874 36 1 9.5967 -1.0257 -5.8990 37 1 9.5581 1.1783 -5.4126 38 1 6.6414 -2.4227 -4.5093 39 1 4.4929 -2.7074 -3.3461 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=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 REAL300018430249.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:09:21 Heat of formation + Delta-G solvation = 117.033021 kcal Electronic energy + Delta-G solvation = -26445.232513 eV Core-core repulsion = 22331.031330 eV Total energy + Delta-G solvation = -4114.201183 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 366.053 amu Computer time = 2.78 seconds Orbital eigenvalues (eV) -43.00352 -41.31239 -40.43507 -38.51760 -35.46223 -34.59654 -33.76578 -33.39082 -33.28501 -33.07251 -32.60904 -30.98990 -30.11458 -27.65803 -26.09208 -24.91577 -24.05257 -23.39524 -22.60448 -21.47673 -19.88838 -19.18555 -18.24424 -18.05240 -17.38190 -17.25264 -16.92958 -16.84031 -16.56587 -15.93651 -15.79134 -15.69529 -15.61793 -15.12837 -15.05323 -14.96661 -14.91579 -14.61377 -14.43658 -14.33194 -14.18282 -13.67513 -13.26864 -13.17506 -12.82777 -12.58835 -12.16232 -11.45506 -11.36352 -11.30690 -11.26560 -11.23810 -10.49950 -10.14271 -10.07986 -9.95626 -9.78310 -9.55183 -6.41062 -3.27620 -1.33552 -0.94570 -0.46632 -0.33764 0.32093 0.40000 1.36617 1.88223 2.01741 2.26775 2.37870 2.52052 2.70339 2.75743 2.80852 2.89574 2.92945 3.14597 3.23602 3.30966 3.51405 3.56937 3.62148 3.64626 3.75018 3.82821 3.84142 3.88668 3.89849 3.96707 4.08757 4.11801 4.20132 4.32091 4.33621 4.43481 4.58649 4.72360 4.79579 4.91471 5.26005 6.34725 6.53400 8.19732 8.45768 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.625 6.625 2 C 0.495 3.505 3 O -0.667 6.667 4 C -0.048 4.048 5 C -0.094 4.094 6 C -0.088 4.088 7 C -0.128 4.128 8 C -0.097 4.097 9 C -0.108 4.108 10 C -0.083 4.083 11 C -0.090 4.090 12 Br -0.023 7.023 13 N -0.486 5.486 14 H 0.406 0.594 15 H 0.429 0.571 16 C 0.046 3.954 17 C -0.142 4.142 18 C -0.044 4.044 19 C -0.106 4.106 20 C 0.328 3.672 21 O -0.654 6.654 22 O -0.646 6.646 23 C -0.109 4.109 24 C -0.055 4.055 25 H 0.134 0.866 26 H 0.100 0.900 27 H 0.125 0.875 28 H 0.134 0.866 29 H 0.135 0.865 30 H 0.137 0.863 31 H 0.138 0.862 32 H 0.156 0.844 33 H 0.139 0.861 34 H 0.179 0.821 35 H 0.180 0.820 36 H 0.341 0.659 37 H 0.342 0.658 38 H 0.178 0.822 39 H 0.169 0.831 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.115 -8.925 -0.101 10.820 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 -0.534 6.534 2 C 0.324 3.676 3 O -0.582 6.582 4 C -0.154 4.154 5 C -0.131 4.131 6 C -0.091 4.091 7 C -0.147 4.147 8 C -0.115 4.115 9 C -0.127 4.127 10 C -0.102 4.102 11 C -0.170 4.170 12 Br 0.063 6.937 13 N 0.022 4.978 14 H 0.237 0.763 15 H 0.263 0.737 16 C -0.076 4.076 17 C -0.143 4.143 18 C -0.062 4.062 19 C -0.124 4.124 20 C 0.316 3.684 21 O -0.484 6.484 22 O -0.475 6.475 23 C -0.126 4.126 24 C -0.074 4.074 25 H 0.152 0.848 26 H 0.119 0.881 27 H 0.143 0.857 28 H 0.152 0.848 29 H 0.153 0.847 30 H 0.155 0.845 31 H 0.156 0.844 32 H 0.174 0.826 33 H 0.157 0.843 34 H 0.196 0.804 35 H 0.197 0.803 36 H 0.177 0.823 37 H 0.178 0.822 38 H 0.196 0.804 39 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 3.527 -8.623 0.380 9.325 hybrid contribution 2.973 -0.387 -0.750 3.091 sum 6.500 -9.010 -0.370 11.117 Atomic orbital electron populations 1.90929 1.15738 1.87732 1.59001 1.17859 0.87020 0.84000 0.78763 1.90854 1.73161 1.31430 1.62769 1.25658 0.82681 1.11920 0.95095 1.20972 1.05300 0.92585 0.94265 1.19901 0.93718 0.94367 1.01071 1.21199 0.93186 0.98714 1.01565 1.21398 1.00855 0.92123 0.97144 1.21369 0.93208 0.99661 0.98428 1.21318 0.95457 0.96173 0.97285 1.22016 0.92204 0.95684 1.07075 1.96961 1.02865 1.98308 1.95559 1.44200 1.18801 1.19480 1.15353 0.76327 0.73676 1.22438 0.96360 1.10759 0.78060 1.20076 0.96640 0.94526 1.03062 1.21430 0.90739 0.98289 0.95741 1.21754 0.93025 1.01746 0.95844 1.28967 0.58609 0.92577 0.88283 1.93446 1.41807 1.33143 1.79961 1.93455 1.41842 1.32624 1.79620 1.21641 0.93698 0.97562 0.99728 1.21202 0.91051 1.00110 0.94989 0.84794 0.88113 0.85690 0.84782 0.84697 0.84547 0.84371 0.82588 0.84299 0.80356 0.80261 0.82313 0.82209 0.80449 0.81344 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 46. 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 -0.63 -7.27 18.00 -20.23 -0.36 -7.64 16 2 C 0.49 2.55 6.11 36.01 0.22 2.77 16 3 O -0.67 -4.95 16.46 -20.22 -0.33 -5.28 16 4 C -0.05 0.18 2.26 -68.86 -0.16 0.03 16 5 C -0.09 0.35 4.41 -27.88 -0.12 0.23 16 6 C -0.09 0.47 4.42 -104.60 -0.46 0.01 16 7 C -0.13 0.93 8.80 -39.59 -0.35 0.58 16 8 C -0.10 0.65 10.05 -39.58 -0.40 0.25 16 9 C -0.11 0.61 10.05 -39.59 -0.40 0.22 16 10 C -0.08 0.37 9.79 -39.56 -0.39 -0.02 16 11 C -0.09 0.33 6.22 -39.52 -0.25 0.08 16 12 Br -0.02 0.02 30.91 -68.01 -2.10 -2.08 16 13 N -0.49 4.98 1.50 -109.22 -0.16 4.81 16 14 H 0.41 -5.52 6.94 -39.29 -0.27 -5.79 16 15 H 0.43 -4.69 7.98 -39.29 -0.31 -5.00 16 16 C 0.05 -0.47 5.21 -4.97 -0.03 -0.50 16 17 C -0.14 1.49 5.36 -104.52 -0.56 0.93 16 18 C -0.04 0.38 9.68 -39.63 -0.38 0.00 16 19 C -0.11 0.60 9.75 -39.25 -0.38 0.22 16 20 C 0.33 -1.03 9.79 -38.73 -0.38 -1.41 16 21 O -0.65 -3.23 17.25 -57.73 -1.00 -4.23 16 22 O -0.65 -3.35 17.25 -57.73 -1.00 -4.34 16 23 C -0.11 0.72 9.75 -39.25 -0.38 0.34 16 24 C -0.06 0.58 9.68 -39.63 -0.38 0.20 16 25 H 0.13 -0.55 7.02 -51.93 -0.36 -0.91 16 26 H 0.10 -0.50 8.00 -51.93 -0.42 -0.92 16 27 H 0.13 -0.07 7.13 -51.93 -0.37 -0.44 16 28 H 0.13 -1.30 8.04 -52.49 -0.42 -1.72 16 29 H 0.14 -1.09 8.06 -52.48 -0.42 -1.52 16 30 H 0.14 -0.94 8.06 -52.49 -0.42 -1.37 16 31 H 0.14 -0.67 8.06 -52.49 -0.42 -1.10 16 32 H 0.16 -1.12 6.67 -51.93 -0.35 -1.47 16 33 H 0.14 -1.71 8.05 -51.93 -0.42 -2.12 16 34 H 0.18 -1.74 8.06 -52.48 -0.42 -2.16 16 35 H 0.18 -0.87 7.77 -52.49 -0.41 -1.28 16 36 H 0.34 0.92 8.90 45.56 0.41 1.33 16 37 H 0.34 0.96 8.90 45.56 0.41 1.37 16 38 H 0.18 -1.08 7.77 -52.49 -0.41 -1.49 16 39 H 0.17 -2.31 8.06 -52.49 -0.42 -2.73 16 LS Contribution 356.19 15.07 5.37 5.37 Total: 0.00 -27.34 356.19 -9.43 -36.76 By element: Atomic # 1 Polarization: -22.26 SS G_CDS: -5.04 Total: -27.30 kcal Atomic # 6 Polarization: 8.73 SS G_CDS: -4.80 Total: 3.93 kcal Atomic # 7 Polarization: 4.98 SS G_CDS: -0.16 Total: 4.81 kcal Atomic # 8 Polarization: -18.80 SS G_CDS: -2.69 Total: -21.49 kcal Atomic # 35 Polarization: 0.02 SS G_CDS: -2.10 Total: -2.08 kcal Total LS contribution 5.37 Total: 5.37 kcal Total: -27.34 -9.43 -36.76 kcal The number of atoms in the molecule is 39 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. REAL300018430249.mol2 40 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 153.798 kcal (2) G-P(sol) polarization free energy of solvation -27.339 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 126.459 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.426 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.765 kcal (6) G-S(sol) free energy of system = (1) + (5) 117.033 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.79 seconds