Wall clock time and date at job start Mon Jan 13 2020 22:15:12 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 1.22262 * 1 3 3 O 1.22255 * 119.99905 * 2 1 4 4 C 1.47791 * 119.99562 * 179.97438 * 2 1 3 5 5 C 1.39670 * 120.00684 * 0.02562 * 4 2 1 6 6 C 1.37816 * 120.01185 * 179.74382 * 5 4 2 7 7 C 1.39537 * 120.02744 * 0.27927 * 6 5 4 8 8 C 1.48046 * 119.99464 * 179.97438 * 7 6 5 9 9 O 1.21518 * 119.99947 * 125.56182 * 8 7 6 10 10 N 1.34776 * 119.99701 * 305.55842 * 8 7 6 11 11 C 1.46931 * 120.63044 * 3.95755 * 10 8 7 12 12 C 1.52765 * 109.00397 * 233.58345 * 11 10 8 13 13 C 1.53045 * 109.38347 * 305.58607 * 12 11 10 14 14 C 1.53038 * 109.53692 * 61.24313 * 13 12 11 15 15 C 1.52998 * 109.49524 * 178.68475 * 14 13 12 16 Xx 1.57000 * 109.47216 * 294.08506 * 15 14 13 17 16 O 1.41997 * 120.00293 * 144.87992 * 16 15 14 18 17 O 1.42002 * 119.99434 * 324.87539 * 16 15 14 19 18 C 1.46925 * 120.63117 * 184.23295 * 10 8 7 20 19 C 1.39658 * 120.01456 * 359.95114 * 7 6 5 21 20 Br 1.89101 * 120.00890 * 180.02562 * 20 7 6 22 21 C 1.37944 * 119.98355 * 0.02562 * 20 7 6 23 22 H 1.08000 * 119.99341 * 0.02562 * 5 4 2 24 23 H 1.08001 * 119.98678 * 180.25458 * 6 5 4 25 24 H 1.08997 * 109.58643 * 353.41290 * 11 10 8 26 25 H 1.08996 * 109.58871 * 113.84288 * 11 10 8 27 26 H 1.09002 * 109.56210 * 185.55182 * 12 11 10 28 27 H 1.08999 * 109.36362 * 65.49962 * 12 11 10 29 28 H 1.09003 * 109.45660 * 301.22212 * 13 12 11 30 29 H 1.08998 * 109.44622 * 181.25993 * 13 12 11 31 30 H 1.09003 * 109.50023 * 58.58647 * 14 13 12 32 31 H 1.08999 * 109.47094 * 54.08771 * 15 14 13 33 32 H 1.09007 * 109.46787 * 174.08512 * 15 14 13 34 33 H 0.96697 * 113.99868 * 179.97438 * 17 16 15 35 34 H 0.96703 * 113.99713 * 180.02562 * 18 16 15 36 35 H 1.08996 * 109.58933 * 246.15787 * 19 10 8 37 36 H 1.09007 * 109.58325 * 6.58212 * 19 10 8 38 37 H 1.08003 * 120.01595 * 179.97438 * 22 20 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 1.2226 0.0000 0.0000 3 8 1.8339 1.0588 0.0000 4 6 1.9615 -1.2800 0.0006 5 6 1.2632 -2.4896 0.0006 6 6 1.9521 -3.6832 -0.0042 7 6 3.3474 -3.6841 -0.0032 8 6 4.0867 -4.9668 -0.0078 9 8 4.9210 -5.1841 -0.8642 10 7 3.8344 -5.8933 0.9379 11 6 2.7692 -5.6820 1.9276 12 6 3.3520 -5.8517 3.3295 13 6 4.0434 -7.2133 3.4307 14 6 5.1888 -7.2822 2.4181 15 6 5.9000 -8.6311 2.5426 16 8 6.6734 -9.9691 4.6217 17 8 7.1733 -7.5627 4.5295 18 6 4.6232 -7.1312 1.0024 19 6 4.0468 -2.4753 0.0017 20 35 5.9378 -2.4767 0.0023 21 6 3.3578 -1.2802 0.0060 22 1 0.1832 -2.4895 -0.0003 23 1 1.4117 -4.6183 -0.0084 24 1 2.3656 -4.6751 1.8207 25 1 1.9765 -6.4140 1.7733 26 1 2.5513 -5.7946 4.0670 27 1 4.0776 -5.0604 3.5176 28 1 3.3228 -8.0031 3.2183 29 1 4.4402 -7.3449 4.4374 30 1 5.8971 -6.4774 2.6147 31 1 5.1712 -9.4361 2.4485 32 1 6.6463 -8.7225 1.7534 33 1 7.1259 -9.9271 5.4752 34 1 7.5847 -7.7185 5.3906 35 1 3.9848 -7.9838 0.7711 36 1 5.4424 -7.0802 0.2851 37 1 3.8982 -0.3451 0.0102 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850765.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 22:15:12 Heat of formation + Delta-G solvation = -91.438258 kcal Electronic energy + Delta-G solvation = -25813.295845 eV Core-core repulsion = 21641.480497 eV Total energy + Delta-G solvation = -4171.815348 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.044 amu Computer time = 1.77 seconds Orbital eigenvalues (eV) -41.90497 -40.46166 -39.16748 -38.47992 -35.23706 -35.11050 -33.47142 -33.06352 -32.80068 -32.35176 -32.21334 -30.41779 -27.74209 -27.09629 -25.12842 -23.67973 -23.29508 -21.88070 -20.81559 -20.47067 -18.65525 -17.75022 -17.36865 -17.04064 -16.36277 -16.11125 -15.82444 -15.76694 -15.61838 -15.36430 -15.27628 -15.16279 -14.91487 -14.67093 -14.58896 -14.23475 -13.96309 -13.81937 -13.69245 -13.55257 -12.45872 -12.35365 -12.15750 -12.04380 -11.79023 -11.72976 -11.52372 -11.07013 -10.94647 -10.87298 -10.53937 -10.41696 -10.10095 -10.00253 -9.96347 -9.89647 -9.81010 -6.33655 -2.00510 -0.49915 0.00131 0.37627 1.30584 1.64892 2.20888 2.74563 3.08774 3.26344 3.35535 3.42106 3.55055 3.61286 3.76742 3.83089 3.92884 3.99613 4.10784 4.17567 4.18733 4.32243 4.42091 4.46413 4.62133 4.64948 4.67184 4.81645 4.82726 4.96895 5.02319 5.19013 5.28178 5.32011 5.40287 5.54556 5.99560 6.59559 6.76587 6.83064 7.75301 8.10909 Molecular weight = 357.04amu Principal moments of inertia in cm(-1) A = 0.014534 B = 0.003772 C = 0.003351 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1926.087241 B = 7420.443758 C = 8353.519338 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.503 3.497 3 O -0.722 6.722 4 C -0.143 4.143 5 C -0.068 4.068 6 C -0.071 4.071 7 C -0.105 4.105 8 C 0.574 3.426 9 O -0.533 6.533 10 N -0.592 5.592 11 C 0.088 3.912 12 C -0.134 4.134 13 C -0.114 4.114 14 C -0.168 4.168 15 C 0.409 3.591 16 O -0.777 6.777 17 O -0.764 6.764 18 C 0.137 3.863 19 C -0.069 4.069 20 Br -0.031 7.031 21 C -0.066 4.066 22 H 0.144 0.856 23 H 0.189 0.811 24 H 0.083 0.917 25 H 0.124 0.876 26 H 0.098 0.902 27 H 0.040 0.960 28 H 0.115 0.885 29 H 0.059 0.941 30 H 0.096 0.904 31 H 0.199 0.801 32 H 0.186 0.814 33 H 0.326 0.674 34 H 0.324 0.676 35 H 0.144 0.856 36 H 0.112 0.888 37 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.030 -24.815 1.129 25.562 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 -0.631 6.631 2 C 0.341 3.659 3 O -0.640 6.640 4 C -0.146 4.146 5 C -0.087 4.087 6 C -0.090 4.090 7 C -0.110 4.110 8 C 0.361 3.639 9 O -0.409 6.409 10 N -0.324 5.324 11 C -0.033 4.033 12 C -0.173 4.173 13 C -0.151 4.151 14 C -0.187 4.187 15 C 0.369 3.631 16 O -0.608 6.608 17 O -0.595 6.595 18 C 0.015 3.985 19 C -0.150 4.150 20 Br 0.054 6.946 21 C -0.086 4.086 22 H 0.162 0.838 23 H 0.206 0.794 24 H 0.102 0.898 25 H 0.142 0.858 26 H 0.116 0.884 27 H 0.059 0.941 28 H 0.133 0.867 29 H 0.078 0.922 30 H 0.114 0.886 31 H 0.216 0.784 32 H 0.203 0.797 33 H 0.159 0.841 34 H 0.157 0.843 35 H 0.162 0.838 36 H 0.130 0.870 37 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges 6.273 -24.471 -0.748 25.273 hybrid contribution 0.739 1.157 1.952 2.387 sum 7.012 -23.314 1.205 24.376 Atomic orbital electron populations 1.90670 1.18646 1.91157 1.62654 1.17402 0.85908 0.86585 0.75965 1.90687 1.74334 1.36259 1.62723 1.22172 0.94487 0.98631 0.99317 1.21595 1.01511 0.90561 0.94984 1.21545 0.90939 0.99236 0.97230 1.19908 0.94805 0.92057 1.04206 1.17968 0.81468 0.82616 0.81857 1.90804 1.33999 1.78454 1.37674 1.47819 1.35427 1.18849 1.30338 1.22312 0.89523 1.04843 0.86639 1.21814 1.01097 0.97267 0.97088 1.21668 0.96164 0.98857 0.98394 1.22863 0.99421 0.98044 0.98391 1.32506 0.92176 1.00410 0.37976 1.93353 1.81402 1.47204 1.38879 1.93396 1.82963 1.45068 1.38118 1.21628 0.98165 0.88372 0.90304 1.21718 0.91283 0.94579 1.07389 1.96673 1.01052 1.99235 1.97591 1.21168 0.93647 0.96943 0.96856 0.83818 0.79421 0.89838 0.85824 0.88367 0.94136 0.86690 0.92216 0.88626 0.78372 0.79659 0.84073 0.84280 0.83817 0.87003 0.85976 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 -49.13 17.23 17.91 0.31 -48.82 16 2 C 0.50 32.50 8.01 70.35 0.56 33.06 16 3 O -0.72 -51.47 17.23 17.93 0.31 -51.16 16 4 C -0.14 -6.99 5.88 -20.07 -0.12 -7.11 16 5 C -0.07 -2.52 9.58 22.52 0.22 -2.31 16 6 C -0.07 -1.83 7.42 22.48 0.17 -1.67 16 7 C -0.10 -3.00 4.88 -20.02 -0.10 -3.10 16 8 C 0.57 13.04 6.52 86.85 0.57 13.61 16 9 O -0.53 -14.67 15.32 -3.77 -0.06 -14.73 16 10 N -0.59 -7.45 2.98 -822.92 -2.45 -9.90 16 11 C 0.09 0.86 5.51 86.22 0.47 1.33 16 12 C -0.13 -1.49 6.06 30.53 0.19 -1.30 16 13 C -0.11 -0.84 5.17 30.62 0.16 -0.69 16 14 C -0.17 -1.01 2.26 -10.72 -0.02 -1.04 16 15 C 0.41 0.79 8.78 71.98 0.63 1.42 16 16 O -0.78 -22.79 17.78 -127.47 -2.27 -25.06 16 17 O -0.76 -23.71 16.87 -127.47 -2.15 -25.86 16 18 C 0.14 0.49 5.71 86.36 0.49 0.98 16 19 C -0.07 -2.48 6.24 22.54 0.14 -2.34 16 20 Br -0.03 -1.01 31.78 -20.37 -0.65 -1.65 16 21 C -0.07 -2.91 9.32 22.54 0.21 -2.70 16 22 H 0.14 5.26 7.63 -2.91 -0.02 5.24 16 23 H 0.19 2.77 7.39 -2.91 -0.02 2.75 16 24 H 0.08 1.23 4.75 -2.39 -0.01 1.22 16 25 H 0.12 0.25 8.14 -2.39 -0.02 0.23 16 26 H 0.10 0.90 8.14 -2.39 -0.02 0.88 16 27 H 0.04 0.73 8.14 -2.39 -0.02 0.71 16 28 H 0.11 -0.03 8.14 -2.39 -0.02 -0.05 16 29 H 0.06 0.88 8.14 -2.39 -0.02 0.86 16 30 H 0.10 1.45 7.72 -2.39 -0.02 1.43 16 31 H 0.20 -1.68 8.14 -2.39 -0.02 -1.70 16 32 H 0.19 -1.21 8.14 -2.38 -0.02 -1.23 16 33 H 0.33 9.15 8.90 -74.06 -0.66 8.49 16 34 H 0.32 9.63 8.90 -74.06 -0.66 8.97 16 35 H 0.14 -0.92 8.14 -2.39 -0.02 -0.94 16 36 H 0.11 0.55 7.03 -2.38 -0.02 0.53 16 37 H 0.12 5.81 7.63 -2.91 -0.02 5.79 16 Total: -1.00 -110.86 335.63 -4.98 -115.84 By element: Atomic # 1 Polarization: 34.76 SS G_CDS: -1.59 Total: 33.17 kcal Atomic # 6 Polarization: 24.61 SS G_CDS: 3.57 Total: 28.17 kcal Atomic # 7 Polarization: -7.45 SS G_CDS: -2.45 Total: -9.90 kcal Atomic # 8 Polarization: -161.78 SS G_CDS: -3.86 Total: -165.63 kcal Atomic # 35 Polarization: -1.01 SS G_CDS: -0.65 Total: -1.65 kcal Total: -110.86 -4.98 -115.84 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. REAL300009850765.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 24.402 kcal (2) G-P(sol) polarization free energy of solvation -110.864 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -86.462 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.976 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.840 kcal (6) G-S(sol) free energy of system = (1) + (5) -91.438 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.77 seconds