Wall clock time and date at job start Mon Jan 13 2020 22:04:59 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 1.22261 * 1 3 3 O 1.22268 * 119.99856 * 2 1 4 4 C 1.47731 * 120.00022 * 180.02562 * 2 1 3 5 5 C 1.39860 * 120.60218 * 5.59287 * 4 2 1 6 6 C 1.38637 * 118.33086 * 179.97438 * 5 4 2 7 7 Br 1.89097 * 120.28141 * 179.97438 * 6 5 4 8 8 C 1.38641 * 119.43647 * 0.02562 * 6 5 4 9 9 N 1.31690 * 121.19158 * 359.73737 * 8 6 5 10 10 C 1.32390 * 121.82155 * 0.53617 * 9 8 6 11 11 C 1.48327 * 119.78866 * 179.74966 * 10 9 8 12 12 O 1.21491 * 120.00102 * 256.35417 * 11 10 9 13 13 N 1.34777 * 120.00360 * 76.35751 * 11 10 9 14 14 C 1.47604 * 118.64187 * 354.97770 * 13 11 10 15 15 C 1.53950 * 112.14325 * 222.12922 * 14 13 11 16 16 C 1.50881 * 110.09055 * 40.56396 * 15 14 13 17 17 C 1.52564 * 109.36259 * 268.11149 * 16 15 14 18 Xx 1.56996 * 108.51613 * 206.26865 * 17 16 15 19 18 O 1.42003 * 120.00182 * 150.00154 * 18 17 16 20 19 O 1.41999 * 119.99933 * 330.00132 * 18 17 16 21 20 C 1.47100 * 114.32190 * 85.01287 * 17 16 15 22 21 C 1.44578 * 118.64358 * 174.95522 * 13 11 10 23 22 H 1.08005 * 120.83490 * 359.95709 * 5 4 2 24 23 H 1.08006 * 119.40565 * 180.02562 * 8 6 5 25 24 H 1.09002 * 108.94762 * 101.43968 * 14 13 11 26 25 H 1.09006 * 108.87592 * 342.76845 * 14 13 11 27 26 H 1.08999 * 109.36610 * 280.37231 * 15 14 13 28 27 H 1.08994 * 109.36574 * 160.75374 * 15 14 13 29 28 H 1.08998 * 109.48624 * 148.15241 * 16 15 14 30 29 H 1.08997 * 109.51467 * 28.09513 * 16 15 14 31 30 H 1.09005 * 108.51633 * 323.91980 * 17 16 15 32 31 H 0.96702 * 113.99652 * 0.02562 * 19 18 17 33 32 H 0.96699 * 114.00212 * 179.97438 * 20 18 17 34 33 H 1.09001 * 109.32553 * 57.46454 * 21 17 16 35 34 H 1.08999 * 109.32718 * 176.93450 * 21 17 16 36 35 H 1.09005 * 109.44593 * 209.31084 * 22 13 11 37 36 H 1.08998 * 109.44919 * 329.25798 * 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 1.2226 0.0000 0.0000 3 8 1.8339 1.0589 0.0000 4 6 1.9613 -1.2794 -0.0006 5 6 1.2797 -2.4950 -0.1184 6 6 2.0197 -3.6673 -0.1142 7 35 1.1547 -5.3416 -0.2695 8 6 3.3994 -3.6017 0.0061 9 7 4.0206 -2.4453 0.1113 10 6 3.3618 -1.2970 0.1178 11 6 4.1068 -0.0207 0.2441 12 8 4.1163 0.5750 1.3029 13 7 4.7733 0.4783 -0.8157 14 6 4.8359 -0.3233 -2.0536 15 6 6.2358 -0.2942 -2.6935 16 6 7.2965 -0.3861 -1.6244 17 6 7.7041 1.0197 -1.1941 18 8 10.0201 2.1009 -0.7725 19 8 9.6593 -0.2148 -0.0264 20 6 6.8415 1.6106 -0.1594 21 6 5.3970 1.7769 -0.6934 22 1 0.2038 -2.5198 -0.2102 23 1 3.9755 -4.5153 0.0090 24 1 4.1122 0.0705 -2.7672 25 1 4.5754 -1.3554 -1.8188 26 1 6.3607 0.6360 -3.2477 27 1 6.3381 -1.1367 -3.3775 28 1 8.1659 -0.9120 -2.0189 29 1 6.9018 -0.9291 -0.7657 30 1 7.6849 1.6689 -2.0696 31 1 9.6023 2.8567 -1.2076 32 1 10.5750 -0.1521 0.2778 33 1 6.8303 0.9603 0.7154 34 1 7.2356 2.5863 0.1248 35 1 5.4245 2.2598 -1.6703 36 1 4.8224 2.3917 -0.0007 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 REAL300009850734.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 22:04:59 Heat of formation + Delta-G solvation = -84.120473 kcal Electronic energy + Delta-G solvation = -26918.030700 eV Core-core repulsion = 22681.106764 eV Total energy + Delta-G solvation = -4236.923936 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 = 0.32 seconds Orbital eigenvalues (eV) -42.27521 -40.85209 -39.35168 -38.78386 -35.35397 -35.05570 -34.37629 -33.99187 -33.09761 -32.73250 -32.50216 -30.95279 -28.23534 -26.88091 -25.70222 -25.17837 -23.18972 -21.73341 -21.12181 -20.59813 -18.89275 -18.12827 -17.95086 -17.43692 -16.69306 -16.59499 -15.96816 -15.82735 -15.60876 -15.47549 -15.39054 -15.21932 -14.98539 -14.91395 -14.64591 -14.41490 -14.22060 -13.94576 -13.76796 -13.22936 -12.86341 -12.59840 -12.49589 -12.26422 -12.04817 -11.74883 -11.45154 -11.13778 -10.95449 -10.92197 -10.79436 -10.50111 -10.36156 -10.12239 -10.03549 -9.93395 -9.73214 -6.52426 -1.95669 -0.69124 -0.24714 0.24831 1.39532 1.63940 2.10499 2.74176 2.84206 2.98632 3.18556 3.30774 3.37337 3.44781 3.51201 3.55007 3.67707 3.77408 3.78738 4.00996 4.05219 4.17918 4.27630 4.44348 4.52377 4.59965 4.66746 4.69205 4.77714 4.82952 4.91169 5.00130 5.10980 5.43624 5.94669 6.33551 6.45324 6.93220 6.98548 7.72914 8.07472 Molecular weight = 358.04amu Principal moments of inertia in cm(-1) A = 0.014352 B = 0.003680 C = 0.003149 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1950.420926 B = 7606.323089 C = 8890.572703 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.715 6.715 2 C 0.509 3.491 3 O -0.682 6.682 4 C -0.180 4.180 5 C -0.013 4.013 6 C -0.138 4.138 7 Br 0.002 6.998 8 C 0.146 3.854 9 N -0.459 5.459 10 C 0.125 3.875 11 C 0.603 3.397 12 O -0.554 6.554 13 N -0.601 5.601 14 C 0.088 3.912 15 C -0.098 4.098 16 C -0.160 4.160 17 C 0.365 3.635 18 O -0.799 6.799 19 O -0.705 6.705 20 C -0.204 4.204 21 C 0.156 3.844 22 H 0.147 0.853 23 H 0.214 0.786 24 H 0.090 0.910 25 H 0.077 0.923 26 H 0.127 0.873 27 H 0.145 0.855 28 H 0.131 0.869 29 H 0.077 0.923 30 H 0.200 0.800 31 H 0.308 0.692 32 H 0.329 0.671 33 H 0.074 0.926 34 H 0.140 0.860 35 H 0.154 0.846 36 H 0.101 0.899 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.967 -10.606 -12.252 16.684 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 -0.633 6.633 2 C 0.345 3.655 3 O -0.597 6.597 4 C -0.186 4.186 5 C -0.040 4.040 6 C -0.219 4.219 7 Br 0.087 6.913 8 C -0.015 4.015 9 N -0.170 5.170 10 C -0.014 4.014 11 C 0.390 3.610 12 O -0.430 6.430 13 N -0.333 5.333 14 C -0.034 4.034 15 C -0.135 4.135 16 C -0.197 4.197 17 C 0.343 3.657 18 O -0.627 6.627 19 O -0.537 6.537 20 C -0.242 4.242 21 C 0.032 3.968 22 H 0.165 0.835 23 H 0.231 0.769 24 H 0.108 0.892 25 H 0.095 0.905 26 H 0.145 0.855 27 H 0.163 0.837 28 H 0.148 0.852 29 H 0.096 0.904 30 H 0.217 0.783 31 H 0.139 0.861 32 H 0.162 0.838 33 H 0.092 0.908 34 H 0.158 0.842 35 H 0.172 0.828 36 H 0.119 0.881 Dipole moment (debyes) X Y Z Total from point charges 3.923 -11.143 -11.598 16.555 hybrid contribution -0.211 0.669 1.062 1.273 sum 3.712 -10.474 -10.536 15.313 Atomic orbital electron populations 1.90713 1.18677 1.90826 1.63070 1.17041 0.85884 0.85960 0.76590 1.90705 1.73230 1.34317 1.61485 1.23134 0.94690 0.99628 1.01165 1.21843 1.01442 0.89624 0.91097 1.23192 0.96845 0.93333 1.08531 1.96734 1.78984 1.18792 1.96840 1.23575 0.89841 0.96716 0.91335 1.67853 1.39077 0.97130 1.12976 1.21249 0.90600 0.93560 0.95980 1.17722 0.76233 0.83039 0.84018 1.90712 1.61943 1.60318 1.29984 1.47568 1.52647 1.19605 1.13490 1.22504 0.99777 0.96184 0.84885 1.21776 0.87279 1.09263 0.95151 1.22243 1.00762 0.94339 1.02373 1.31400 0.39929 1.01349 0.92994 1.94148 1.49094 1.36079 1.83369 1.93389 1.30512 1.43633 1.86139 1.22658 0.94247 1.06316 1.00950 1.21499 0.84608 0.84375 1.06270 0.83499 0.76914 0.89226 0.90491 0.85476 0.83727 0.85160 0.90438 0.78299 0.86089 0.83754 0.90781 0.84195 0.82806 0.88105 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -47.81 17.33 17.91 0.31 -47.50 16 2 C 0.51 30.95 7.98 70.33 0.56 31.51 16 3 O -0.68 -43.43 14.85 23.57 0.35 -43.08 16 4 C -0.18 -8.50 5.91 -19.81 -0.12 -8.62 16 5 C -0.01 -0.49 9.47 22.76 0.22 -0.27 16 6 C -0.14 -3.96 6.25 22.46 0.14 -3.82 16 7 Br 0.00 0.04 33.73 -20.37 -0.69 -0.65 16 8 C 0.15 3.83 10.93 84.81 0.93 4.76 16 9 N -0.46 -15.03 9.24 -183.82 -1.70 -16.73 16 10 C 0.13 5.13 4.93 42.31 0.21 5.34 16 11 C 0.60 25.04 4.96 86.93 0.43 25.47 16 12 O -0.55 -27.93 15.92 13.57 0.22 -27.71 16 13 N -0.60 -16.78 2.24 -820.95 -1.84 -18.62 16 14 C 0.09 1.61 5.94 86.49 0.51 2.12 16 15 C -0.10 -0.67 5.71 30.23 0.17 -0.50 16 16 C -0.16 -2.38 4.61 29.76 0.14 -2.24 16 17 C 0.37 5.94 4.65 28.62 0.13 6.07 16 18 O -0.80 -31.65 17.84 -127.47 -2.27 -33.92 16 19 O -0.71 -28.88 16.84 -127.47 -2.15 -31.02 16 20 C -0.20 -4.02 5.74 29.41 0.17 -3.85 16 21 C 0.16 3.20 5.35 87.39 0.47 3.67 16 22 H 0.15 5.84 7.74 -2.91 -0.02 5.82 16 23 H 0.21 3.60 8.06 -2.91 -0.02 3.57 16 24 H 0.09 1.53 8.14 -2.39 -0.02 1.51 16 25 H 0.08 1.70 5.61 -2.38 -0.01 1.69 16 26 H 0.13 -0.17 7.32 -2.39 -0.02 -0.18 16 27 H 0.14 0.29 8.14 -2.39 -0.02 0.27 16 28 H 0.13 1.98 7.91 -2.39 -0.02 1.96 16 29 H 0.08 1.74 7.48 -2.39 -0.02 1.72 16 30 H 0.20 0.64 7.35 -2.38 -0.02 0.62 16 31 H 0.31 8.83 9.01 -74.06 -0.67 8.17 16 32 H 0.33 13.27 9.20 -74.06 -0.68 12.59 16 33 H 0.07 2.16 8.14 -2.39 -0.02 2.15 16 34 H 0.14 2.32 8.14 -2.39 -0.02 2.30 16 35 H 0.15 1.28 8.06 -2.38 -0.02 1.26 16 36 H 0.10 2.84 7.38 -2.39 -0.02 2.83 16 Total: -1.00 -107.92 328.09 -5.40 -113.33 By element: Atomic # 1 Polarization: 47.87 SS G_CDS: -1.59 Total: 46.27 kcal Atomic # 6 Polarization: 55.67 SS G_CDS: 3.96 Total: 59.63 kcal Atomic # 7 Polarization: -31.81 SS G_CDS: -3.54 Total: -35.35 kcal Atomic # 8 Polarization: -179.70 SS G_CDS: -3.54 Total: -183.24 kcal Atomic # 35 Polarization: 0.04 SS G_CDS: -0.69 Total: -0.65 kcal Total: -107.92 -5.40 -113.33 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. REAL300009850734.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 29.205 kcal (2) G-P(sol) polarization free energy of solvation -107.925 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -78.720 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.401 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.325 kcal (6) G-S(sol) free energy of system = (1) + (5) -84.120 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.32 seconds