Wall clock time and date at job start Mon Jan 13 2020 21:41:39 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 1.21926 * 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=WATER 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 21:41:39 Heat of formation + Delta-G solvation = -113.000936 kcal Electronic energy + Delta-G solvation = -29088.572523 eV Core-core repulsion = 24531.714044 eV Total energy + Delta-G solvation = -4556.858479 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 = 1.03 seconds Orbital eigenvalues (eV) -42.97626 -41.35547 -39.57551 -38.88448 -38.33832 -35.87883 -34.98894 -34.20815 -33.06953 -32.80516 -32.51743 -32.23860 -30.38921 -29.13431 -27.19898 -25.61894 -24.59195 -24.13501 -22.48272 -21.01339 -20.50137 -19.49300 -18.60925 -18.19729 -17.75310 -17.39383 -17.03220 -16.53819 -16.04005 -15.99015 -15.88171 -15.69366 -15.59262 -15.48871 -15.17734 -15.06335 -14.81606 -14.47397 -14.40212 -14.04378 -13.93577 -13.72425 -13.50203 -13.12695 -12.80909 -12.50884 -12.43472 -12.15958 -11.68500 -11.38049 -11.26055 -11.03670 -10.97800 -10.87963 -10.51987 -10.39682 -10.33579 -9.88193 -9.85326 -9.12630 -6.35454 -2.17388 -0.73150 0.30473 0.37404 1.08260 1.46240 1.66397 2.24844 2.58541 2.67843 2.80018 2.99132 3.14210 3.18385 3.35328 3.40790 3.51140 3.60493 3.80689 3.93903 4.01724 4.07880 4.13738 4.23053 4.27873 4.38201 4.42860 4.46766 4.53484 4.58925 4.62201 4.79513 5.00203 5.05374 5.66940 5.76080 6.61650 6.62332 6.69987 6.79721 7.83420 8.10661 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 -0.708 6.708 2 C 0.472 3.528 3 O -0.727 6.727 4 C 0.033 3.967 5 N -0.455 5.455 6 C 0.224 3.776 7 C -0.228 4.228 8 Br 0.005 6.995 9 C 0.090 3.910 10 C -0.303 4.303 11 C 0.609 3.391 12 O -0.543 6.543 13 N -0.610 5.610 14 C 0.153 3.847 15 C -0.184 4.184 16 C 0.396 3.604 17 O -0.788 6.788 18 O -0.760 6.760 19 C -0.169 4.169 20 C 0.135 3.865 21 C 0.526 3.474 22 O -0.562 6.562 23 H 0.140 0.860 24 H 0.109 0.891 25 H 0.198 0.802 26 H 0.172 0.828 27 H 0.107 0.893 28 H 0.095 0.905 29 H 0.107 0.893 30 H 0.119 0.881 31 H 0.188 0.812 32 H 0.322 0.678 33 H 0.324 0.676 34 H 0.101 0.899 35 H 0.147 0.853 36 H 0.139 0.861 37 H 0.127 0.873 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.339 -16.951 -2.511 17.140 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 -0.625 6.625 2 C 0.310 3.690 3 O -0.645 6.645 4 C -0.090 4.090 5 N -0.158 5.158 6 C 0.087 3.913 7 C -0.312 4.312 8 Br 0.089 6.911 9 C 0.066 3.934 10 C -0.311 4.311 11 C 0.399 3.601 12 O -0.422 6.422 13 N -0.341 5.341 14 C 0.030 3.970 15 C -0.222 4.222 16 C 0.374 3.626 17 O -0.620 6.620 18 O -0.592 6.592 19 C -0.206 4.206 20 C 0.014 3.986 21 C 0.328 3.672 22 O -0.446 6.446 23 H 0.157 0.843 24 H 0.127 0.873 25 H 0.214 0.786 26 H 0.190 0.810 27 H 0.125 0.875 28 H 0.113 0.887 29 H 0.126 0.874 30 H 0.137 0.863 31 H 0.205 0.795 32 H 0.155 0.845 33 H 0.157 0.843 34 H 0.120 0.880 35 H 0.165 0.835 36 H 0.157 0.843 37 H 0.145 0.855 Dipole moment (debyes) X Y Z Total from point charges 1.771 -17.568 -2.644 17.854 hybrid contribution -1.615 1.204 0.460 2.066 sum 0.157 -16.364 -2.185 16.510 Atomic orbital electron populations 1.90649 1.18820 1.90875 1.62124 1.19013 0.86595 0.87605 0.75829 1.90695 1.74437 1.35776 1.63580 1.23193 0.92561 0.86216 1.07033 1.45282 1.36178 1.27513 1.06835 1.22642 0.88941 0.88797 0.90914 1.20796 1.09980 1.05881 0.94493 1.96741 1.89042 1.85055 1.20312 1.21874 0.90503 0.92732 0.88280 1.20566 1.10330 1.04668 0.95566 1.17269 0.75584 0.85093 0.82203 1.90794 1.56738 1.14719 1.79914 1.48256 1.62904 1.08338 1.14589 1.21933 0.89652 0.80538 1.04924 1.23374 0.97264 1.07065 0.94506 1.32531 0.35978 0.95844 0.98239 1.93469 1.22962 1.54641 1.90889 1.93455 1.28292 1.47779 1.89645 1.23333 0.98116 0.89780 1.09400 1.22213 0.89077 1.04011 0.83304 1.17054 0.83187 0.83771 0.83149 1.90876 1.60179 1.63295 1.30274 0.84251 0.87297 0.78563 0.81036 0.87523 0.88720 0.87430 0.86291 0.79513 0.84489 0.84273 0.88033 0.83472 0.84280 0.85509 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.71 -43.09 17.33 19.04 0.33 -42.76 16 2 C 0.47 26.50 8.12 71.23 0.58 27.08 16 3 O -0.73 -47.05 18.00 19.05 0.34 -46.71 16 4 C 0.03 1.31 5.88 85.63 0.50 1.82 16 5 N -0.45 -15.68 2.06 -653.71 -1.35 -17.03 16 6 C 0.22 6.01 9.97 83.57 0.83 6.84 16 7 C -0.23 -5.35 6.18 22.02 0.14 -5.22 16 8 Br 0.01 0.09 33.69 -20.37 -0.69 -0.59 16 9 C 0.09 2.18 9.61 22.85 0.22 2.40 16 10 C -0.30 -8.93 4.76 -19.79 -0.09 -9.03 16 11 C 0.61 16.77 6.91 86.57 0.60 17.37 16 12 O -0.54 -16.23 16.47 -4.20 -0.07 -16.30 16 13 N -0.61 -13.45 2.89 -822.30 -2.38 -15.83 16 14 C 0.15 3.77 4.62 86.51 0.40 4.17 16 15 C -0.18 -4.12 6.10 30.82 0.19 -3.93 16 16 C 0.40 7.83 5.51 30.62 0.17 8.00 16 17 O -0.79 -32.74 17.78 -127.47 -2.27 -35.00 16 18 O -0.76 -29.11 16.95 -127.47 -2.16 -31.27 16 19 C -0.17 -2.40 5.25 30.68 0.16 -2.24 16 20 C 0.14 1.77 6.44 86.36 0.56 2.33 16 21 C 0.53 18.63 5.95 85.16 0.51 19.14 16 22 O -0.56 -22.32 13.75 -4.97 -0.07 -22.39 16 23 H 0.14 4.27 8.00 -2.39 -0.02 4.25 16 24 H 0.11 4.33 7.37 -2.39 -0.02 4.31 16 25 H 0.20 4.14 8.02 -2.91 -0.02 4.12 16 26 H 0.17 3.32 8.06 -2.91 -0.02 3.30 16 27 H 0.11 2.54 7.86 -2.39 -0.02 2.53 16 28 H 0.09 3.08 5.12 -2.39 -0.01 3.06 16 29 H 0.11 2.54 8.14 -2.39 -0.02 2.52 16 30 H 0.12 2.93 8.14 -2.39 -0.02 2.91 16 31 H 0.19 2.29 8.14 -2.39 -0.02 2.28 16 32 H 0.32 12.26 8.90 -74.06 -0.66 11.60 16 33 H 0.32 11.57 8.90 -74.06 -0.66 10.91 16 34 H 0.10 1.88 7.98 -2.39 -0.02 1.87 16 35 H 0.15 1.47 8.14 -2.39 -0.02 1.45 16 36 H 0.14 1.80 6.99 -2.39 -0.02 1.79 16 37 H 0.13 0.91 8.14 -2.39 -0.02 0.89 16 Total: -1.00 -96.21 342.12 -5.12 -101.33 By element: Atomic # 1 Polarization: 59.36 SS G_CDS: -1.57 Total: 57.80 kcal Atomic # 6 Polarization: 63.99 SS G_CDS: 4.76 Total: 68.75 kcal Atomic # 7 Polarization: -29.13 SS G_CDS: -3.73 Total: -32.86 kcal Atomic # 8 Polarization: -190.53 SS G_CDS: -3.89 Total: -194.42 kcal Atomic # 35 Polarization: 0.09 SS G_CDS: -0.69 Total: -0.59 kcal Total: -96.21 -5.12 -101.33 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 -11.672 kcal (2) G-P(sol) polarization free energy of solvation -96.211 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -107.883 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.118 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.329 kcal (6) G-S(sol) free energy of system = (1) + (5) -113.001 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.03 seconds