Wall clock time and date at job start Mon Jan 13 2020 22:55:06 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.22259 * 1 3 3 O 1.22259 * 120.00304 * 2 1 4 4 C 1.47734 * 119.99896 * 179.97438 * 2 1 3 5 5 C 1.39869 * 120.60089 * 85.13207 * 4 2 1 6 6 C 1.38627 * 118.33230 * 180.02562 * 5 4 2 7 7 Br 1.89097 * 120.28424 * 180.02562 * 6 5 4 8 8 C 1.38644 * 119.43845 * 359.97438 * 6 5 4 9 9 N 1.31683 * 121.19011 * 0.28021 * 8 6 5 10 10 C 1.32394 * 121.82115 * 359.43219 * 9 8 6 11 11 C 1.48330 * 119.78928 * 180.27088 * 10 9 8 12 12 O 1.21496 * 119.99828 * 185.61925 * 11 10 9 13 13 N 1.34778 * 120.00368 * 5.61670 * 11 10 9 14 14 C 1.46497 * 120.00355 * 179.97438 * 13 11 10 15 15 H 1.09001 * 115.54784 * 9.28218 * 14 13 11 16 16 C 1.52994 * 117.50096 * 223.61153 * 14 13 11 17 17 C 1.52996 * 60.00182 * 252.50944 * 16 14 13 18 18 H 1.08997 * 117.49959 * 107.48370 * 17 16 14 19 Xx 1.57000 * 117.50108 * 252.51282 * 17 16 14 20 19 O 1.42004 * 119.99752 * 218.61958 * 19 17 16 21 20 O 1.41992 * 120.00145 * 38.61840 * 19 17 16 22 21 H 1.07999 * 120.83398 * 0.02562 * 5 4 2 23 22 H 1.08003 * 119.40708 * 180.02562 * 8 6 5 24 23 H 0.97003 * 119.99539 * 0.02562 * 13 11 10 25 24 H 1.09002 * 117.50320 * 359.97438 * 16 14 13 26 25 H 1.09001 * 117.50187 * 144.99678 * 16 14 13 27 26 H 0.96698 * 113.99662 * 179.97438 * 20 19 17 28 27 H 0.96703 * 114.00326 * 180.02562 * 21 19 17 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 1.2226 0.0000 0.0000 3 8 1.8339 1.0588 0.0000 4 6 1.9612 -1.2794 0.0006 5 6 2.2287 -1.9477 -1.1987 6 6 2.9249 -3.1452 -1.1434 7 35 3.3171 -4.0944 -2.7312 8 6 3.3321 -3.6406 0.0858 9 7 3.0648 -2.9968 1.2030 10 6 2.4083 -1.8471 1.2062 11 6 2.1367 -1.1571 2.4909 12 8 1.4478 -0.1566 2.5092 13 7 2.6541 -1.6401 3.6378 14 6 2.3864 -0.9583 4.9065 15 1 1.6384 -0.1665 4.8660 16 6 3.5601 -0.7727 5.8702 17 6 2.4643 -1.7923 6.1869 18 1 2.7147 -2.8483 6.0852 19 8 1.0146 -2.4591 8.2276 20 8 0.9981 -0.1093 7.5015 21 1 1.9012 -1.5409 -2.1440 22 1 3.8748 -4.5734 0.1282 23 1 3.2045 -2.4388 3.6231 24 1 4.5315 -1.1582 5.5605 25 1 3.5844 0.1412 6.4637 26 1 0.3993 -2.1481 8.9056 27 1 0.3841 0.0086 8.2392 There are 48 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 48 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=WATER REAL300009850882.mol2 28 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 22:55:06 Heat of formation + Delta-G solvation = -35.103522 kcal Electronic energy + Delta-G solvation = -19806.224377 eV Core-core repulsion = 16038.038832 eV Total energy + Delta-G solvation = -3768.185545 eV No. of doubly occupied orbitals = 48 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.992 amu Computer time = 1.37 seconds Orbital eigenvalues (eV) -42.16835 -40.68998 -39.37089 -38.71463 -34.99833 -34.96272 -33.90983 -33.15571 -32.87727 -32.30736 -30.93820 -26.35960 -25.62914 -23.77779 -23.07774 -22.38400 -21.00605 -19.56100 -18.52323 -17.66959 -17.28803 -16.76987 -16.70536 -15.90184 -15.70022 -15.63397 -15.15531 -15.06743 -14.96929 -14.87920 -14.63126 -14.05945 -13.97329 -13.26901 -12.76607 -12.51023 -11.94400 -11.58925 -11.19383 -11.03567 -11.00947 -10.95195 -10.71810 -10.51681 -10.38539 -10.12659 -9.94431 -9.91149 -6.39262 -2.36490 -0.92105 -0.17603 0.18369 1.15387 1.22412 1.85631 2.22185 2.39042 2.63413 2.74747 2.80764 3.33239 3.37195 3.48420 3.49061 3.88940 4.07909 4.24225 4.31972 4.43964 4.48203 4.75327 4.76682 5.07299 5.86822 6.27653 6.57401 6.72420 6.75029 7.82488 8.12004 Molecular weight = 315.99amu Principal moments of inertia in cm(-1) A = 0.020292 B = 0.003828 C = 0.003381 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1379.497113 B = 7312.114646 C = 8279.601640 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.719 6.719 2 C 0.533 3.467 3 O -0.714 6.714 4 C -0.137 4.137 5 C -0.044 4.044 6 C -0.112 4.112 7 Br 0.009 6.991 8 C 0.135 3.865 9 N -0.427 5.427 10 C 0.086 3.914 11 C 0.569 3.431 12 O -0.524 6.524 13 N -0.662 5.662 14 C 0.062 3.938 15 H 0.143 0.857 16 C -0.111 4.111 17 C 0.321 3.679 18 H 0.254 0.746 19 O -0.766 6.766 20 O -0.763 6.763 21 H 0.146 0.854 22 H 0.228 0.772 23 H 0.438 0.562 24 H 0.226 0.774 25 H 0.173 0.827 26 H 0.327 0.673 27 H 0.327 0.673 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.730 -17.447 -0.549 24.178 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 -0.636 6.636 2 C 0.370 3.630 3 O -0.631 6.631 4 C -0.143 4.143 5 C -0.072 4.072 6 C -0.194 4.194 7 Br 0.094 6.906 8 C -0.027 4.027 9 N -0.139 5.139 10 C -0.052 4.052 11 C 0.355 3.645 12 O -0.396 6.396 13 N -0.317 5.317 14 C -0.045 4.045 15 H 0.161 0.839 16 C -0.146 4.146 17 C 0.298 3.702 18 H 0.269 0.731 19 O -0.597 6.597 20 O -0.594 6.594 21 H 0.163 0.837 22 H 0.245 0.755 23 H 0.281 0.719 24 H 0.243 0.757 25 H 0.191 0.809 26 H 0.160 0.840 27 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges 17.411 -17.368 -1.522 24.639 hybrid contribution -2.042 1.117 0.597 2.403 sum 15.368 -16.251 -0.925 22.386 Atomic orbital electron populations 1.90718 1.19012 1.90700 1.63149 1.16739 0.85548 0.85667 0.75033 1.90703 1.74255 1.35157 1.62968 1.22989 0.96551 0.99877 0.94927 1.21665 0.94655 0.93103 0.97764 1.23274 1.02877 0.96736 0.96510 1.96767 1.93089 1.72000 1.28705 1.23622 0.95113 0.99845 0.84099 1.67569 1.10681 1.04723 1.30952 1.20815 0.98979 0.93643 0.91732 1.18147 0.79022 0.83252 0.84121 1.91014 1.37177 1.25575 1.85868 1.45064 1.52228 1.32122 1.02287 1.23308 1.01396 0.99708 0.80062 0.83904 1.26068 0.96107 1.04083 0.88377 1.36044 0.73947 0.99786 0.60430 0.73070 1.93415 1.68345 1.43125 1.54854 1.93425 1.68387 1.45920 1.51688 0.83666 0.75535 0.71944 0.75748 0.80944 0.83961 0.83962 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -53.93 17.99 20.07 0.36 -53.57 15 2 C 0.53 35.92 4.96 70.33 0.35 36.27 15 3 O -0.71 -52.71 17.81 21.92 0.39 -52.32 15 4 C -0.14 -6.83 5.76 -19.81 -0.11 -6.95 15 5 C -0.04 -1.72 9.70 22.76 0.22 -1.50 15 6 C -0.11 -3.05 6.25 22.46 0.14 -2.91 15 7 Br 0.01 0.19 33.73 -20.37 -0.69 -0.50 15 8 C 0.14 2.99 10.93 84.81 0.93 3.92 15 9 N -0.43 -11.59 9.55 -183.82 -1.75 -13.34 15 10 C 0.09 3.42 6.79 42.31 0.29 3.71 15 11 C 0.57 22.95 7.79 86.93 0.68 23.63 15 12 O -0.52 -28.83 13.80 12.17 0.17 -28.67 15 13 N -0.66 -15.12 5.55 -444.96 -2.47 -17.59 15 14 C 0.06 1.30 6.19 44.99 0.28 1.58 15 15 H 0.14 4.64 7.37 -2.39 -0.02 4.62 15 16 C -0.11 -0.85 10.34 30.59 0.32 -0.53 15 17 C 0.32 4.69 9.85 30.59 0.30 5.00 15 18 H 0.25 0.63 8.14 -2.39 -0.02 0.61 15 19 O -0.77 -29.60 17.78 -127.47 -2.27 -31.86 15 20 O -0.76 -30.59 17.46 -127.47 -2.23 -32.81 15 21 H 0.15 5.58 8.06 -2.91 -0.02 5.55 15 22 H 0.23 2.46 8.06 -2.91 -0.02 2.43 15 23 H 0.44 5.52 8.18 -92.71 -0.76 4.76 15 24 H 0.23 -1.00 8.14 -2.39 -0.02 -1.02 15 25 H 0.17 1.66 8.14 -2.39 -0.02 1.65 15 26 H 0.33 11.66 8.90 -74.06 -0.66 11.00 15 27 H 0.33 12.15 8.90 -74.06 -0.66 11.50 15 Total: -1.00 -120.04 286.12 -7.30 -127.34 By element: Atomic # 1 Polarization: 43.31 SS G_CDS: -2.20 Total: 41.11 kcal Atomic # 6 Polarization: 58.82 SS G_CDS: 3.38 Total: 62.21 kcal Atomic # 7 Polarization: -26.70 SS G_CDS: -4.23 Total: -30.93 kcal Atomic # 8 Polarization: -195.66 SS G_CDS: -3.57 Total: -199.23 kcal Atomic # 35 Polarization: 0.19 SS G_CDS: -0.69 Total: -0.50 kcal Total: -120.04 -7.30 -127.34 kcal The number of atoms in the molecule is 27 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300009850882.mol2 28 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 92.239 kcal (2) G-P(sol) polarization free energy of solvation -120.039 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -27.800 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.304 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -127.343 kcal (6) G-S(sol) free energy of system = (1) + (5) -35.104 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.37 seconds