Wall clock time and date at job start Fri Jan 17 2020 01:06:42 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 C 2 2 C 1.50703 * 1 3 3 C 1.38312 * 119.87816 * 2 1 4 4 Br 1.89101 * 119.88870 * 359.97438 * 3 2 1 5 5 C 1.38081 * 120.22425 * 179.97438 * 3 2 1 6 6 C 1.39702 * 119.97615 * 0.02562 * 5 3 2 7 7 C 1.47558 * 120.11679 * 179.97438 * 6 5 3 8 8 O 1.22290 * 120.00123 * 359.97438 * 7 6 5 9 9 O 1.22296 * 120.00104 * 180.02562 * 7 6 5 10 10 C 1.39640 * 119.76230 * 359.97438 * 6 5 3 11 11 C 1.38611 * 119.77994 * 0.02562 * 10 6 5 12 12 N 1.39718 * 119.98869 * 180.02562 * 11 10 6 13 13 C 1.46499 * 120.00392 * 359.97438 * 12 11 10 14 14 C 1.50697 * 109.47185 * 180.02562 * 13 12 11 15 15 C 1.37955 * 120.05808 * 254.68589 * 14 13 12 16 16 C 1.38397 * 120.11717 * 179.72305 * 15 14 13 17 17 C 1.38349 * 120.24508 * 0.55305 * 16 15 14 18 18 C 1.37997 * 120.11985 * 359.72260 * 17 16 15 19 19 C 1.39365 * 119.87938 * 0.02562 * 18 17 16 20 Xx 1.56995 * 120.12079 * 180.02562 * 19 18 17 21 20 O 1.42003 * 120.00228 * 226.59966 * 20 19 18 22 21 O 1.42002 * 120.00028 * 46.60537 * 20 19 18 23 22 H 1.09001 * 109.46912 * 269.99993 * 1 2 3 24 23 H 1.08992 * 109.47381 * 29.99952 * 1 2 3 25 24 H 1.09001 * 109.47261 * 150.00545 * 1 2 3 26 25 H 1.07991 * 120.01115 * 180.29448 * 5 3 2 27 26 H 1.08006 * 120.10746 * 179.97438 * 10 6 5 28 27 H 0.97001 * 119.99376 * 180.02562 * 12 11 10 29 28 H 1.09002 * 109.46704 * 300.00564 * 13 12 11 30 29 H 1.09002 * 109.46838 * 59.99838 * 13 12 11 31 30 H 1.08004 * 119.94044 * 359.97438 * 15 14 13 32 31 H 1.07997 * 119.87512 * 180.27856 * 16 15 14 33 32 H 1.07994 * 119.93783 * 179.74718 * 17 16 15 34 33 H 1.07995 * 120.05725 * 179.97438 * 18 17 16 35 34 H 0.96703 * 113.99443 * 5.57288 * 21 20 19 36 35 H 0.96697 * 113.99859 * 0.02562 * 22 20 19 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5070 0.0000 0.0000 3 6 2.1960 1.1993 0.0000 4 35 1.2439 2.8331 -0.0007 5 6 3.5768 1.2076 0.0005 6 6 4.2821 0.0017 0.0005 7 6 5.7577 0.0070 0.0005 8 8 6.3654 1.0682 0.0001 9 8 6.3730 -1.0499 0.0001 10 6 3.5857 -1.2086 0.0005 11 6 2.1996 -1.2054 0.0000 12 7 1.4984 -2.4138 0.0005 13 6 2.2281 -3.6842 0.0011 14 6 1.2462 -4.8274 0.0010 15 6 1.0348 -5.5568 1.1527 16 6 0.1292 -6.6034 1.1555 17 6 -0.5603 -6.9313 0.0018 18 6 -0.3524 -6.2120 -1.1574 19 6 0.5545 -5.1538 -1.1646 20 8 2.1187 -4.0367 -2.9013 21 8 -0.3112 -3.8816 -3.2484 22 1 -0.3633 0.0000 1.0277 23 1 -0.3634 0.8899 -0.5138 24 1 -0.3634 -0.8900 -0.5137 25 1 4.1113 2.1460 0.0053 26 1 4.1254 -2.1442 0.0001 27 1 0.5284 -2.4116 -0.0002 28 1 2.8546 -3.7436 -0.8888 29 1 2.8546 -3.7429 0.8911 30 1 1.5740 -5.3081 2.0549 31 1 -0.0366 -7.1689 2.0605 32 1 -1.2628 -7.7515 0.0085 33 1 -0.8909 -6.4691 -2.0575 34 1 2.8049 -4.4548 -2.3631 35 1 -1.1712 -4.1297 -2.8824 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018562202.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:06:42 Heat of formation + Delta-G solvation = 20.718544 kcal Electronic energy + Delta-G solvation = -24261.829238 eV Core-core repulsion = 20312.644903 eV Total energy + Delta-G solvation = -3949.184334 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 351.029 amu Computer time = 6.28 seconds Orbital eigenvalues (eV) -42.17787 -40.67251 -39.69168 -37.86711 -35.25376 -34.76273 -34.01447 -32.22372 -31.95321 -31.46878 -31.24552 -30.42002 -28.78484 -27.61977 -24.19768 -23.62226 -23.57880 -22.39414 -21.36188 -19.12984 -18.41136 -17.43421 -17.33072 -17.08461 -16.60705 -16.40990 -16.22938 -15.86222 -15.63186 -15.42465 -15.33563 -14.96362 -14.47829 -14.20295 -13.98439 -13.85295 -13.78642 -13.48097 -13.42031 -13.23408 -13.03167 -12.54411 -12.45239 -11.50984 -11.38987 -10.63595 -10.49075 -10.43830 -10.36388 -10.30343 -10.18497 -9.62114 -9.56925 -9.44075 -8.73795 -6.74524 -1.90821 -0.70440 -0.51792 -0.38630 -0.08407 0.00086 1.04779 1.55008 2.33956 2.72123 2.80652 2.91283 3.11968 3.16907 3.22636 3.29592 3.58381 3.71028 3.74664 3.88362 3.96484 4.00067 4.01692 4.08476 4.19652 4.35248 4.38302 4.43952 4.45194 4.70005 4.75689 4.80541 4.93295 5.03375 5.08790 5.16251 5.21542 5.51081 7.45413 7.64913 7.75548 7.95461 Molecular weight = 351.03amu Principal moments of inertia in cm(-1) A = 0.011253 B = 0.003919 C = 0.003295 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2487.605717 B = 7142.928978 C = 8494.930760 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C -0.009 4.009 3 C -0.105 4.105 4 Br 0.023 6.977 5 C 0.044 3.956 6 C -0.136 4.136 7 C 0.508 3.492 8 O -0.705 6.705 9 O -0.704 6.704 10 C -0.060 4.060 11 C 0.215 3.785 12 N -0.473 5.473 13 C 0.102 3.898 14 C -0.147 4.147 15 C -0.036 4.036 16 C -0.104 4.104 17 C -0.042 4.042 18 C -0.153 4.153 19 C 0.247 3.753 20 O -0.957 6.957 21 O -0.984 6.984 22 H 0.151 0.849 23 H 0.108 0.892 24 H 0.081 0.919 25 H 0.163 0.837 26 H 0.163 0.837 27 H 0.435 0.565 28 H 0.114 0.886 29 H 0.188 0.812 30 H 0.210 0.790 31 H 0.205 0.795 32 H 0.196 0.804 33 H 0.140 0.860 34 H 0.235 0.765 35 H 0.234 0.766 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.345 -3.117 23.406 30.525 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 C -0.202 4.202 2 C -0.012 4.012 3 C -0.186 4.186 4 Br 0.108 6.892 5 C 0.024 3.976 6 C -0.141 4.141 7 C 0.345 3.655 8 O -0.622 6.622 9 O -0.621 6.621 10 C -0.079 4.079 11 C 0.091 3.909 12 N -0.102 5.102 13 C -0.019 4.019 14 C -0.148 4.148 15 C -0.054 4.054 16 C -0.121 4.121 17 C -0.060 4.060 18 C -0.171 4.171 19 C 0.232 3.768 20 O -0.774 6.774 21 O -0.799 6.799 22 H 0.169 0.831 23 H 0.126 0.874 24 H 0.099 0.901 25 H 0.180 0.820 26 H 0.180 0.820 27 H 0.279 0.721 28 H 0.130 0.870 29 H 0.204 0.796 30 H 0.227 0.773 31 H 0.222 0.778 32 H 0.213 0.787 33 H 0.157 0.843 34 H 0.063 0.937 35 H 0.059 0.941 Dipole moment (debyes) X Y Z Total from point charges -19.056 -2.128 22.499 29.561 hybrid contribution 0.344 -0.083 -1.737 1.773 sum -18.712 -2.212 20.762 28.037 Atomic orbital electron populations 1.21570 0.85322 1.06272 1.06996 1.20449 0.99634 0.88896 0.92228 1.21808 0.93814 0.94027 1.08910 1.96807 1.72782 1.22382 1.97180 1.22295 0.92372 1.00099 0.82828 1.22290 1.00000 0.93004 0.98791 1.17058 0.85916 0.85956 0.76522 1.90757 1.71493 1.37624 1.62352 1.90762 1.71053 1.38184 1.62113 1.21780 0.91178 1.01056 0.93852 1.18268 0.91410 0.86179 0.95047 1.46923 1.12828 1.05197 1.45222 1.22120 0.94694 0.77690 1.07421 1.20130 1.01799 1.02396 0.90451 1.21866 0.96899 0.92535 0.94091 1.22166 0.93603 0.96177 1.00176 1.21897 0.98747 0.97560 0.87764 1.21885 0.98603 0.94068 1.02525 1.29337 0.97501 0.86449 0.63547 1.94676 1.43802 1.79966 1.58921 1.94621 1.24494 1.89100 1.71701 0.83142 0.87385 0.90065 0.81958 0.81994 0.72118 0.86959 0.79562 0.77330 0.77818 0.78678 0.84277 0.93709 0.94144 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 128. 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 C -0.15 -1.95 9.10 71.24 0.65 -1.30 16 2 C -0.01 -0.18 5.91 -19.66 -0.12 -0.30 16 3 C -0.10 -2.54 6.21 22.25 0.14 -2.40 16 4 Br 0.02 0.42 31.75 -20.37 -0.65 -0.23 16 5 C 0.04 1.43 9.33 22.59 0.21 1.64 16 6 C -0.14 -5.58 5.87 -20.13 -0.12 -5.70 16 7 C 0.51 29.23 8.01 70.28 0.56 29.80 16 8 O -0.71 -44.53 17.24 17.81 0.31 -44.22 16 9 O -0.70 -44.86 17.24 17.79 0.31 -44.55 16 10 C -0.06 -2.00 8.86 22.70 0.20 -1.80 16 11 C 0.22 5.38 6.63 38.16 0.25 5.64 16 12 N -0.47 -9.98 5.62 -343.26 -1.93 -11.91 16 13 C 0.10 2.18 4.72 85.63 0.40 2.59 16 14 C -0.15 -2.80 5.25 -19.65 -0.10 -2.90 16 15 C -0.04 -0.17 9.66 22.24 0.21 0.04 16 16 C -0.10 -0.16 10.04 22.33 0.22 0.07 16 17 C -0.04 -0.32 10.03 22.24 0.22 -0.10 16 18 C -0.15 -3.56 9.87 22.48 0.22 -3.34 16 19 C 0.25 8.26 8.94 22.82 0.20 8.46 16 20 O -0.96 -68.98 16.78 -127.47 -2.14 -71.12 16 21 O -0.98 -72.41 17.89 -127.47 -2.28 -74.69 16 22 H 0.15 0.69 8.14 -2.39 -0.02 0.67 16 23 H 0.11 1.45 6.62 -2.39 -0.02 1.43 16 24 H 0.08 1.25 6.53 -2.39 -0.02 1.24 16 25 H 0.16 5.38 7.64 -2.91 -0.02 5.36 16 26 H 0.16 5.51 6.31 -2.91 -0.02 5.49 16 27 H 0.44 7.50 6.44 -92.71 -0.60 6.90 16 28 H 0.11 3.92 4.72 -2.39 -0.01 3.91 16 29 H 0.19 1.75 7.75 -2.39 -0.02 1.73 16 30 H 0.21 -1.06 8.00 -2.91 -0.02 -1.08 16 31 H 0.20 -1.64 8.06 -2.91 -0.02 -1.67 16 32 H 0.20 -0.09 8.06 -2.91 -0.02 -0.11 16 33 H 0.14 3.83 8.06 -2.91 -0.02 3.81 16 34 H 0.24 14.58 6.79 -74.06 -0.50 14.08 16 35 H 0.23 14.66 8.83 -74.06 -0.65 14.00 16 Total: -1.00 -155.40 326.88 -5.18 -160.58 By element: Atomic # 1 Polarization: 57.73 SS G_CDS: -1.97 Total: 55.76 kcal Atomic # 6 Polarization: 27.21 SS G_CDS: 3.17 Total: 30.38 kcal Atomic # 7 Polarization: -9.98 SS G_CDS: -1.93 Total: -11.91 kcal Atomic # 8 Polarization: -230.78 SS G_CDS: -3.81 Total: -234.58 kcal Atomic # 35 Polarization: 0.42 SS G_CDS: -0.65 Total: -0.23 kcal Total: -155.40 -5.18 -160.58 kcal The number of atoms in the molecule is 35 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. REAL300018562202.mol2 36 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 181.296 kcal (2) G-P(sol) polarization free energy of solvation -155.395 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 25.901 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.182 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -160.578 kcal (6) G-S(sol) free energy of system = (1) + (5) 20.719 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.28 seconds