Wall clock time and date at job start Thu Jan 16 2020 23:10:30 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 1.22291 * 1 3 3 O 1.22287 * 120.00376 * 2 1 4 4 C 1.47546 * 119.99534 * 180.02562 * 2 1 3 5 5 C 1.39698 * 120.15015 * 180.02562 * 4 2 1 6 6 C 1.37954 * 119.85601 * 179.72011 * 5 4 2 7 7 C 1.38349 * 120.16624 * 0.51111 * 6 5 4 8 8 C 1.50703 * 119.83838 * 179.76321 * 7 6 5 9 9 N 1.46906 * 109.46961 * 259.71912 * 8 7 6 10 10 H 1.00907 * 109.46405 * 60.00564 * 9 8 7 11 11 H 1.00896 * 109.47329 * 300.00747 * 9 8 7 12 12 C 1.46897 * 109.46864 * 180.02562 * 9 8 7 13 13 C 1.50706 * 109.46900 * 180.02562 * 12 9 8 14 14 C 1.38368 * 119.87987 * 269.72825 * 13 12 9 15 15 C 1.37977 * 120.11866 * 179.76599 * 14 13 12 16 16 C 1.39386 * 119.87751 * 0.52862 * 15 14 13 17 Xx 1.56996 * 120.12036 * 179.69855 * 16 15 14 18 17 O 1.41997 * 120.00232 * 180.02562 * 17 16 15 19 18 O 1.41999 * 120.00066 * 0.02765 * 17 16 15 20 19 C 1.39389 * 119.75925 * 359.72991 * 16 15 14 21 20 C 1.37977 * 119.87474 * 359.97438 * 20 16 15 22 21 C 1.38490 * 120.31353 * 359.48673 * 7 6 5 23 22 Br 1.89103 * 119.93046 * 180.27642 * 22 7 6 24 23 C 1.37993 * 120.13823 * 0.25264 * 22 7 6 25 24 H 1.08000 * 120.07372 * 359.97061 * 5 4 2 26 25 H 1.07992 * 119.91789 * 180.26990 * 6 5 4 27 26 H 1.09000 * 109.46651 * 139.72931 * 8 7 6 28 27 H 1.08991 * 109.47467 * 19.72448 * 8 7 6 29 28 H 1.09000 * 109.46743 * 60.01022 * 12 9 8 30 29 H 1.09000 * 109.47313 * 300.00205 * 12 9 8 31 30 H 1.08003 * 119.93508 * 0.02562 * 14 13 12 32 31 H 1.08001 * 120.05866 * 180.23724 * 15 14 13 33 32 H 0.96697 * 114.00283 * 180.02562 * 18 17 16 34 33 H 0.96702 * 114.00184 * 179.97438 * 19 17 16 35 34 H 1.07999 * 120.06265 * 179.97438 * 20 16 15 36 35 H 1.07997 * 119.93666 * 180.02562 * 21 20 16 37 36 H 1.07998 * 120.08771 * 179.97438 * 24 22 7 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0590 0.0000 4 6 1.9605 -1.2778 -0.0006 5 6 3.3575 -1.2816 0.0000 6 6 4.0410 -2.4799 0.0053 7 6 3.3466 -3.6765 -0.0006 8 6 4.1008 -4.9812 -0.0002 9 7 4.1380 -5.5257 -1.3641 10 1 4.6009 -4.8698 -1.9754 11 1 3.1959 -5.6818 -1.6897 12 6 4.8727 -6.7978 -1.3635 13 6 4.9114 -7.3561 -2.7628 14 6 3.9088 -8.2068 -3.1935 15 6 3.9368 -8.7170 -4.4752 16 6 4.9834 -8.3827 -5.3329 17 8 6.0924 -8.6237 -7.6615 18 8 3.9943 -9.8345 -7.2366 19 6 5.9937 -7.5295 -4.8919 20 6 5.9524 -7.0202 -3.6102 21 6 1.9617 -3.6809 -0.0012 22 35 1.0234 -5.3227 -0.0013 23 6 1.2650 -2.4897 -0.0011 24 1 3.9012 -0.3485 0.0003 25 1 5.1209 -2.4840 0.0101 26 1 3.6007 -5.6896 0.6603 27 1 5.1185 -4.8125 0.3517 28 1 4.3722 -7.5060 -0.7032 29 1 5.8904 -6.6295 -1.0115 30 1 3.1006 -8.4686 -2.5266 31 1 3.1517 -9.3779 -4.8117 32 1 6.0313 -9.0302 -8.5368 33 1 4.1056 -10.1415 -8.1469 34 1 6.8071 -7.2675 -5.5522 35 1 6.7344 -6.3588 -3.2677 36 1 0.1851 -2.4941 -0.0019 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018054990.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:10:30 Heat of formation + Delta-G solvation = 138.300827 kcal Electronic energy + Delta-G solvation = -23334.627037 eV Core-core repulsion = 19376.885714 eV Total energy + Delta-G solvation = -3957.741323 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 352.037 amu Computer time = 4.45 seconds Orbital eigenvalues (eV) -43.34983 -41.46948 -40.14282 -37.97329 -34.84446 -33.97559 -33.78357 -33.50666 -33.44309 -32.91825 -32.64818 -30.69816 -28.77716 -27.78206 -25.35938 -24.28630 -23.80552 -23.44212 -21.48313 -20.07804 -19.95820 -19.03083 -17.97222 -17.84039 -17.29242 -17.05341 -16.89280 -16.26131 -16.12164 -16.02386 -15.47310 -15.39232 -15.13876 -15.10848 -14.94250 -14.82712 -14.75870 -14.68377 -13.91696 -13.82256 -13.67720 -13.21850 -12.29713 -12.23895 -11.96081 -11.82336 -11.68568 -11.59847 -11.58400 -10.36779 -10.12863 -9.99271 -9.00015 -8.83610 -8.72451 -6.68488 -3.58853 -1.80771 -1.32862 -0.82565 -0.07720 -0.01844 0.07632 0.95001 1.18783 1.47858 1.54416 1.98379 2.07912 2.17019 2.29324 2.36854 2.39828 2.52563 2.58440 2.67156 2.83892 3.01326 3.24094 3.40322 3.42871 3.47016 3.65364 3.97460 3.99317 4.03859 4.07401 4.36691 4.49129 4.66012 4.67136 4.95061 5.26173 5.67327 5.74188 6.06233 6.25181 9.13221 9.46555 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.665 6.665 2 C 0.511 3.489 3 O -0.665 6.665 4 C -0.081 4.081 5 C -0.070 4.070 6 C -0.092 4.092 7 C -0.162 4.162 8 C 0.044 3.956 9 N -0.512 5.512 10 H 0.430 0.570 11 H 0.425 0.575 12 C 0.045 3.955 13 C -0.159 4.159 14 C -0.051 4.051 15 C -0.106 4.106 16 C 0.325 3.675 17 O -0.638 6.638 18 O -0.637 6.637 19 C -0.106 4.106 20 C -0.051 4.051 21 C -0.090 4.090 22 Br -0.056 7.056 23 C -0.051 4.051 24 H 0.148 0.852 25 H 0.137 0.863 26 H 0.139 0.861 27 H 0.146 0.854 28 H 0.148 0.852 29 H 0.150 0.850 30 H 0.170 0.830 31 H 0.180 0.820 32 H 0.346 0.654 33 H 0.346 0.654 34 H 0.180 0.820 35 H 0.171 0.829 36 H 0.151 0.849 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.023 -23.779 -0.579 28.679 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 -0.580 6.580 2 C 0.344 3.656 3 O -0.580 6.580 4 C -0.085 4.085 5 C -0.088 4.088 6 C -0.112 4.112 7 C -0.165 4.165 8 C -0.076 4.076 9 N -0.004 5.004 10 H 0.263 0.737 11 H 0.258 0.742 12 C -0.076 4.076 13 C -0.160 4.160 14 C -0.069 4.069 15 C -0.123 4.123 16 C 0.311 3.689 17 O -0.467 6.467 18 O -0.466 6.466 19 C -0.124 4.124 20 C -0.069 4.069 21 C -0.169 4.169 22 Br 0.029 6.971 23 C -0.070 4.070 24 H 0.166 0.834 25 H 0.155 0.845 26 H 0.157 0.843 27 H 0.164 0.836 28 H 0.166 0.834 29 H 0.168 0.832 30 H 0.187 0.813 31 H 0.197 0.803 32 H 0.182 0.818 33 H 0.182 0.818 34 H 0.197 0.803 35 H 0.189 0.811 36 H 0.168 0.832 Dipole moment (debyes) X Y Z Total from point charges 15.551 -23.649 1.044 28.323 hybrid contribution 0.183 -0.658 -2.356 2.453 sum 15.734 -24.307 -1.312 28.985 Atomic orbital electron populations 1.90833 1.16697 1.89654 1.60836 1.16727 0.86294 0.84381 0.78205 1.90828 1.73690 1.32529 1.60987 1.23664 0.95031 1.00072 0.89717 1.21868 0.94521 0.98600 0.93860 1.21044 0.99734 0.91038 0.99347 1.19018 0.91382 0.92981 1.13101 1.22653 1.07309 0.97180 0.80493 1.44777 1.20237 1.16681 1.18664 0.73702 0.74203 1.22529 1.03158 0.84996 0.96924 1.19903 0.98043 1.02835 0.95211 1.21214 0.98709 0.94637 0.92374 1.21696 0.99364 1.01481 0.89791 1.29064 0.94459 0.90657 0.54697 1.93429 1.48302 1.72366 1.32626 1.93432 1.48323 1.72368 1.32489 1.21697 1.00117 0.95049 0.95513 1.21192 0.98114 0.98494 0.89092 1.21733 0.93029 0.92247 1.09933 1.96736 1.77141 1.25492 1.97706 1.21696 1.02144 0.89447 0.93752 0.83387 0.84518 0.84271 0.83627 0.83431 0.83169 0.81251 0.80281 0.81784 0.81770 0.80279 0.81139 0.83155 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -14.52 17.24 -20.54 -0.35 -14.87 16 2 C 0.51 9.25 8.01 34.53 0.28 9.52 16 3 O -0.67 -14.35 17.24 -20.53 -0.35 -14.71 16 4 C -0.08 -0.68 5.87 -105.00 -0.62 -1.30 16 5 C -0.07 -0.20 9.60 -39.14 -0.38 -0.58 16 6 C -0.09 0.48 9.65 -39.64 -0.38 0.10 16 7 C -0.16 1.36 5.36 -104.49 -0.56 0.80 16 8 C 0.04 -0.75 4.90 -4.97 -0.02 -0.77 16 9 N -0.51 10.58 1.74 -116.33 -0.20 10.38 16 10 H 0.43 -9.68 8.66 -39.29 -0.34 -10.02 16 11 H 0.42 -8.29 7.47 -39.29 -0.29 -8.59 16 12 C 0.05 -1.00 5.50 -4.97 -0.03 -1.03 16 13 C -0.16 2.87 5.36 -104.52 -0.56 2.31 16 14 C -0.05 0.79 9.68 -39.63 -0.38 0.41 16 15 C -0.11 1.10 9.75 -39.25 -0.38 0.71 16 16 C 0.32 -2.27 9.79 -38.73 -0.38 -2.65 16 17 O -0.64 -1.37 17.25 -57.73 -1.00 -2.36 16 18 O -0.64 -1.42 17.25 -57.73 -1.00 -2.41 16 19 C -0.11 1.13 9.75 -39.25 -0.38 0.75 16 20 C -0.05 0.81 9.68 -39.63 -0.38 0.43 16 21 C -0.09 0.31 6.21 -39.58 -0.25 0.07 16 22 Br -0.06 0.35 30.88 -68.01 -2.10 -1.75 16 23 C -0.05 -0.20 9.33 -39.12 -0.37 -0.57 16 24 H 0.15 0.67 7.65 -52.49 -0.40 0.27 16 25 H 0.14 -1.33 8.03 -52.49 -0.42 -1.75 16 26 H 0.14 -2.38 7.13 -51.93 -0.37 -2.75 16 27 H 0.15 -2.89 7.99 -51.93 -0.41 -3.30 16 28 H 0.15 -3.42 8.08 -51.93 -0.42 -3.84 16 29 H 0.15 -3.64 8.08 -51.93 -0.42 -4.06 16 30 H 0.17 -3.10 8.06 -52.48 -0.42 -3.52 16 31 H 0.18 -1.63 7.77 -52.49 -0.41 -2.04 16 32 H 0.35 0.02 8.90 45.56 0.41 0.43 16 33 H 0.35 0.04 8.90 45.56 0.41 0.44 16 34 H 0.18 -1.70 7.77 -52.49 -0.41 -2.11 16 35 H 0.17 -3.32 8.06 -52.49 -0.42 -3.74 16 36 H 0.15 0.96 7.65 -52.49 -0.40 0.56 16 LS Contribution 340.26 15.07 5.13 5.13 Total: 0.00 -47.40 340.26 -9.00 -56.40 By element: Atomic # 1 Polarization: -39.68 SS G_CDS: -4.33 Total: -44.01 kcal Atomic # 6 Polarization: 13.00 SS G_CDS: -4.79 Total: 8.21 kcal Atomic # 7 Polarization: 10.58 SS G_CDS: -0.20 Total: 10.38 kcal Atomic # 8 Polarization: -31.66 SS G_CDS: -2.70 Total: -34.36 kcal Atomic # 35 Polarization: 0.35 SS G_CDS: -2.10 Total: -1.75 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -47.40 -9.00 -56.40 kcal The number of atoms in the molecule is 36 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. REAL300018054990.mol2 37 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 194.702 kcal (2) G-P(sol) polarization free energy of solvation -47.401 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 147.302 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.001 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.401 kcal (6) G-S(sol) free energy of system = (1) + (5) 138.301 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.45 seconds