Wall clock time and date at job start Mon Jan 13 2020 22:20:06 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 1.22270 * 1 3 3 O 1.22263 * 119.99634 * 2 1 4 4 C 1.47736 * 119.99881 * 179.97438 * 2 1 3 5 5 C 1.39864 * 120.60030 * 5.58445 * 4 2 1 6 6 C 1.38626 * 118.32736 * 179.97438 * 5 4 2 7 7 Br 1.89096 * 120.28266 * 180.02562 * 6 5 4 8 8 C 1.38649 * 119.44002 * 0.02562 * 6 5 4 9 9 N 1.31688 * 121.18702 * 359.97438 * 8 6 5 10 10 C 1.32388 * 121.82607 * 0.02562 * 9 8 6 11 11 C 1.48331 * 119.78987 * 179.97438 * 10 9 8 12 12 O 1.21490 * 119.99644 * 256.27124 * 11 10 9 13 13 N 1.34775 * 120.00450 * 76.26928 * 11 10 9 14 14 C 1.46921 * 120.62910 * 4.77108 * 13 11 10 15 15 C 1.53627 * 108.54223 * 126.36937 * 14 13 11 16 16 C 1.53039 * 109.23926 * 54.85612 * 15 14 13 17 17 C 1.53005 * 109.44857 * 178.49646 * 16 15 14 18 Xx 1.57003 * 109.47111 * 295.06188 * 17 16 15 19 18 O 1.42003 * 119.99913 * 0.02562 * 18 17 16 20 19 O 1.41994 * 119.99773 * 179.97438 * 18 17 16 21 20 C 1.53035 * 109.54158 * 298.51096 * 16 15 14 22 21 C 1.46921 * 120.63106 * 185.05762 * 13 11 10 23 22 H 1.08001 * 120.83508 * 0.25301 * 5 4 2 24 23 H 1.08003 * 119.40739 * 180.02562 * 8 6 5 25 24 H 1.08995 * 109.59176 * 246.20256 * 14 13 11 26 25 H 1.09004 * 109.58748 * 6.63337 * 14 13 11 27 26 H 1.09002 * 109.63822 * 294.86764 * 15 14 13 28 27 H 1.08999 * 109.43283 * 174.72514 * 15 14 13 29 28 H 1.08999 * 109.45888 * 58.53402 * 16 15 14 30 29 H 1.08995 * 109.46723 * 55.06355 * 17 16 15 31 30 H 1.09000 * 109.46806 * 175.06578 * 17 16 15 32 31 H 0.96702 * 113.99517 * 179.97438 * 19 18 17 33 32 H 0.96701 * 113.99969 * 180.02562 * 20 18 17 34 33 H 1.09002 * 109.50071 * 301.41517 * 21 16 15 35 34 H 1.08996 * 109.49904 * 181.31360 * 21 16 15 36 35 H 1.09000 * 109.58784 * 353.36740 * 22 13 11 37 36 H 1.09003 * 109.58783 * 113.65222 * 22 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 1.2227 0.0000 0.0000 3 8 1.8339 1.0589 0.0000 4 6 1.9614 -1.2794 0.0006 5 6 1.2797 -2.4952 -0.1160 6 6 2.0197 -3.6674 -0.1107 7 35 1.1547 -5.3417 -0.2658 8 6 3.3994 -3.6017 0.0093 9 7 4.0202 -2.4455 0.1179 10 6 3.3619 -1.2969 0.1183 11 6 4.1069 -0.0205 0.2438 12 8 4.1110 0.5791 1.3005 13 7 4.7794 0.4742 -0.8142 14 6 4.6994 -0.1829 -2.1258 15 6 4.2763 0.8611 -3.1704 16 6 5.2434 2.0461 -3.1194 17 6 4.8486 3.0721 -4.1836 18 8 5.5048 1.1108 -5.7436 19 8 4.7290 3.2081 -6.7677 20 6 5.1826 2.6974 -1.7359 21 6 5.6115 1.6773 -0.6765 22 1 0.2043 -2.5198 -0.2124 23 1 3.9754 -4.5153 0.0130 24 1 5.6743 -0.5930 -2.3893 25 1 3.9615 -0.9844 -2.0886 26 1 3.2655 1.2070 -2.9540 27 1 4.3029 0.4122 -4.1633 28 1 6.2575 1.6956 -3.3115 29 1 3.8057 3.3568 -4.0444 30 1 5.4818 3.9543 -4.0902 31 1 5.5859 0.8120 -6.6598 32 1 4.8739 2.7370 -7.5997 33 1 4.1633 3.0259 -1.5329 34 1 5.8543 3.5553 -1.7078 35 1 5.4756 2.1037 0.3174 36 1 6.6596 1.4153 -0.8215 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 REAL300009850780.mol2 37 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 22:20:06 Heat of formation + Delta-G solvation = -81.761482 kcal Electronic energy + Delta-G solvation = -26703.125208 eV Core-core repulsion = 22466.303565 eV Total energy + Delta-G solvation = -4236.821643 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 358.039 amu Computer time = 1.98 seconds Orbital eigenvalues (eV) -42.10536 -40.63827 -39.33409 -38.79900 -35.28942 -35.07869 -34.28751 -33.17718 -32.78516 -32.29931 -32.10425 -30.92369 -29.16938 -25.97223 -25.61837 -24.61291 -23.85337 -21.98372 -21.07602 -20.51814 -18.91300 -18.10212 -17.63429 -17.31088 -16.33771 -16.13452 -16.11018 -15.83453 -15.62427 -15.40319 -15.28439 -15.13420 -14.98717 -14.85652 -14.58257 -14.48300 -14.18503 -13.84927 -13.71832 -13.30988 -12.56489 -12.49259 -12.36886 -12.01188 -11.88731 -11.72080 -11.42918 -10.95654 -10.90077 -10.84528 -10.74739 -10.48733 -10.35051 -10.08302 -9.95301 -9.87573 -9.71724 -6.27574 -1.98994 -0.68275 -0.24324 0.22956 1.47677 1.78156 2.13992 2.70413 2.94722 3.20308 3.32591 3.37166 3.44015 3.50836 3.55812 3.65210 3.75514 3.80208 3.91914 4.04828 4.17324 4.26107 4.30525 4.47052 4.52017 4.60183 4.64724 4.74172 4.80335 4.88751 5.01638 5.11664 5.16944 5.53702 6.15882 6.35579 6.67734 6.87015 7.04102 7.71692 8.08332 Molecular weight = 358.04amu Principal moments of inertia in cm(-1) A = 0.012820 B = 0.003522 C = 0.003227 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2183.565480 B = 7948.150687 C = 8673.970142 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.716 6.716 2 C 0.509 3.491 3 O -0.677 6.677 4 C -0.186 4.186 5 C -0.015 4.015 6 C -0.141 4.141 7 Br 0.003 6.997 8 C 0.145 3.855 9 N -0.461 5.461 10 C 0.126 3.874 11 C 0.607 3.393 12 O -0.562 6.562 13 N -0.600 5.600 14 C 0.123 3.877 15 C -0.136 4.136 16 C -0.132 4.132 17 C 0.407 3.593 18 O -0.724 6.724 19 O -0.813 6.813 20 C -0.104 4.104 21 C 0.114 3.886 22 H 0.147 0.853 23 H 0.216 0.784 24 H 0.099 0.901 25 H 0.051 0.949 26 H 0.049 0.951 27 H 0.100 0.900 28 H 0.142 0.858 29 H 0.160 0.840 30 H 0.205 0.795 31 H 0.327 0.673 32 H 0.320 0.680 33 H 0.071 0.929 34 H 0.153 0.847 35 H 0.086 0.914 36 H 0.112 0.888 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.438 -6.392 -2.866 13.412 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 -0.634 6.634 2 C 0.346 3.654 3 O -0.593 6.593 4 C -0.192 4.192 5 C -0.043 4.043 6 C -0.222 4.222 7 Br 0.087 6.913 8 C -0.016 4.016 9 N -0.172 5.172 10 C -0.013 4.013 11 C 0.393 3.607 12 O -0.440 6.440 13 N -0.333 5.333 14 C 0.000 4.000 15 C -0.174 4.174 16 C -0.150 4.150 17 C 0.368 3.632 18 O -0.556 6.556 19 O -0.644 6.644 20 C -0.142 4.142 21 C -0.007 4.007 22 H 0.164 0.836 23 H 0.232 0.768 24 H 0.118 0.882 25 H 0.069 0.931 26 H 0.068 0.932 27 H 0.118 0.882 28 H 0.159 0.841 29 H 0.178 0.822 30 H 0.222 0.778 31 H 0.161 0.839 32 H 0.153 0.847 33 H 0.090 0.910 34 H 0.171 0.829 35 H 0.104 0.896 36 H 0.130 0.870 Dipole moment (debyes) X Y Z Total from point charges 11.645 -5.633 -0.842 12.963 hybrid contribution -1.391 -0.762 -1.548 2.216 sum 10.254 -6.394 -2.390 12.318 Atomic orbital electron populations 1.90706 1.18629 1.90830 1.63259 1.17012 0.85853 0.85939 0.76632 1.90695 1.73205 1.34101 1.61253 1.23221 0.94870 0.99810 1.01309 1.21844 1.01409 0.89744 0.91292 1.23202 0.96899 0.93371 1.08758 1.96711 1.78980 1.18672 1.96896 1.23604 0.89842 0.96774 0.91355 1.67810 1.39171 0.97188 1.13003 1.21353 0.90676 0.93815 0.95489 1.17511 0.76278 0.82823 0.84053 1.90660 1.62563 1.60207 1.30530 1.47834 1.47415 1.29184 1.08888 1.21714 1.02397 0.94839 0.81038 1.22192 0.98242 0.96703 1.00308 1.22452 1.04740 0.96652 0.91188 1.32788 1.08300 0.87813 0.34297 1.93371 1.94373 1.45010 1.22877 1.93405 1.93571 1.47032 1.30413 1.22055 1.05520 0.99886 0.86729 1.21831 0.94931 0.83734 1.00192 0.83561 0.76760 0.88250 0.93083 0.93183 0.88228 0.84057 0.82242 0.77826 0.83856 0.84705 0.91034 0.82927 0.89584 0.86985 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -49.65 17.33 17.88 0.31 -49.34 16 2 C 0.51 32.43 7.98 70.33 0.56 32.99 16 3 O -0.68 -44.62 14.83 23.64 0.35 -44.27 16 4 C -0.19 -9.49 5.91 -19.81 -0.12 -9.60 16 5 C -0.02 -0.65 9.47 22.76 0.22 -0.44 16 6 C -0.14 -4.54 6.25 22.46 0.14 -4.40 16 7 Br 0.00 0.07 33.73 -20.37 -0.69 -0.62 16 8 C 0.14 4.30 10.93 84.81 0.93 5.23 16 9 N -0.46 -16.94 10.26 -183.82 -1.89 -18.82 16 10 C 0.13 5.68 4.52 42.31 0.19 5.87 16 11 C 0.61 27.56 5.07 86.93 0.44 28.00 16 12 O -0.56 -29.66 15.82 13.78 0.22 -29.44 16 13 N -0.60 -20.17 2.97 -820.93 -2.43 -22.61 16 14 C 0.12 3.59 6.35 86.51 0.55 4.14 16 15 C -0.14 -3.54 5.23 30.82 0.16 -3.38 16 16 C -0.13 -1.93 1.86 -10.77 -0.02 -1.95 16 17 C 0.41 4.69 9.01 71.98 0.65 5.33 16 18 O -0.72 -23.17 14.55 -127.47 -1.85 -25.03 16 19 O -0.81 -30.33 17.78 -127.47 -2.27 -32.60 16 20 C -0.10 -1.43 5.36 30.67 0.16 -1.27 16 21 C 0.11 2.58 6.44 86.37 0.56 3.14 16 22 H 0.15 6.31 7.74 -2.91 -0.02 6.28 16 23 H 0.22 4.21 8.06 -2.91 -0.02 4.19 16 24 H 0.10 2.35 8.14 -2.39 -0.02 2.33 16 25 H 0.05 1.79 6.36 -2.39 -0.02 1.77 16 26 H 0.05 1.59 8.14 -2.39 -0.02 1.57 16 27 H 0.10 2.87 5.85 -2.39 -0.01 2.86 16 28 H 0.14 1.74 8.03 -2.39 -0.02 1.72 16 29 H 0.16 1.38 8.14 -2.39 -0.02 1.36 16 30 H 0.20 -0.15 8.14 -2.39 -0.02 -0.17 16 31 H 0.33 10.01 8.90 -74.06 -0.66 9.35 16 32 H 0.32 11.14 8.90 -74.06 -0.66 10.48 16 33 H 0.07 1.42 8.14 -2.39 -0.02 1.40 16 34 H 0.15 0.31 8.14 -2.39 -0.02 0.29 16 35 H 0.09 2.39 7.00 -2.39 -0.02 2.37 16 36 H 0.11 1.67 8.14 -2.39 -0.02 1.65 16 Total: -1.00 -106.19 329.48 -5.40 -111.59 By element: Atomic # 1 Polarization: 49.03 SS G_CDS: -1.57 Total: 47.46 kcal Atomic # 6 Polarization: 59.25 SS G_CDS: 4.42 Total: 63.67 kcal Atomic # 7 Polarization: -37.11 SS G_CDS: -4.32 Total: -41.43 kcal Atomic # 8 Polarization: -177.43 SS G_CDS: -3.24 Total: -180.67 kcal Atomic # 35 Polarization: 0.07 SS G_CDS: -0.69 Total: -0.62 kcal Total: -106.19 -5.40 -111.59 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. REAL300009850780.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 29.828 kcal (2) G-P(sol) polarization free energy of solvation -106.191 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -76.363 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.398 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.589 kcal (6) G-S(sol) free energy of system = (1) + (5) -81.761 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.98 seconds