Wall clock time and date at job start Mon Jan 13 2020 22:39:48 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 1.21917 * 1 3 3 O 1.21930 * 119.99888 * 2 1 4 4 C 1.50702 * 120.00580 * 180.02562 * 2 1 3 5 5 N 1.46508 * 109.46417 * 359.97438 * 4 2 1 6 6 C 1.35471 * 119.46958 * 90.00498 * 5 4 2 7 7 C 1.35818 * 121.21517 * 179.97438 * 6 5 4 8 8 Br 1.89101 * 119.94060 * 180.02562 * 7 6 5 9 9 C 1.39527 * 120.11938 * 0.02562 * 7 6 5 10 10 C 1.39343 * 118.95164 * 0.02562 * 9 7 6 11 11 C 1.47083 * 120.57905 * 179.97438 * 10 9 7 12 12 O 1.21652 * 119.99727 * 47.15263 * 11 10 9 13 13 N 1.34768 * 120.00299 * 227.15281 * 11 10 9 14 14 C 1.46923 * 120.63383 * 174.88348 * 13 11 10 15 15 C 1.53198 * 108.89143 * 233.67385 * 14 13 11 16 16 C 1.53040 * 109.30961 * 305.28979 * 15 14 13 17 17 C 1.53036 * 109.53688 * 61.36994 * 16 15 14 18 Xx 1.57008 * 109.49408 * 178.68172 * 17 16 15 19 18 O 1.42006 * 119.99653 * 149.99724 * 18 17 16 20 19 O 1.41999 * 119.99890 * 329.99644 * 18 17 16 21 20 C 1.47209 * 120.81385 * 355.01544 * 13 11 10 22 21 C 1.34654 * 119.46721 * 270.28959 * 5 4 2 23 22 O 1.21883 * 120.09871 * 0.02562 * 22 5 4 24 23 H 1.09003 * 109.46909 * 240.00494 * 4 2 1 25 24 H 1.08993 * 109.47268 * 119.99500 * 4 2 1 26 25 H 1.07994 * 119.38842 * 359.97438 * 6 5 4 27 26 H 1.07999 * 120.52264 * 179.97438 * 9 7 6 28 27 H 1.08999 * 109.59216 * 113.81198 * 14 13 11 29 28 H 1.09003 * 109.58614 * 353.52890 * 14 13 11 30 29 H 1.09000 * 109.49745 * 65.24042 * 15 14 13 31 30 H 1.09002 * 109.49619 * 185.33769 * 15 14 13 32 31 H 1.09003 * 109.45478 * 181.38782 * 16 15 14 33 32 H 1.08997 * 109.46211 * 301.34169 * 16 15 14 34 33 H 1.08995 * 109.50088 * 58.61263 * 17 16 15 35 34 H 0.96701 * 113.99490 * 179.97438 * 19 18 17 36 35 H 0.96704 * 113.99402 * 180.02562 * 20 18 17 37 36 H 1.09004 * 109.53180 * 6.53987 * 21 13 11 38 37 H 1.09003 * 109.67925 * 246.23482 * 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 7 1.0207 -2.4186 -0.0005 6 6 0.5873 -2.9250 -1.1798 7 6 -0.2946 -3.9571 -1.2211 8 35 -0.8752 -4.6364 -2.8877 9 6 -0.7728 -4.5172 -0.0360 10 6 -0.3317 -4.0003 1.1804 11 6 -0.8131 -4.5630 2.4512 12 8 -0.8269 -5.7683 2.6162 13 7 -1.2389 -3.7436 3.4328 14 6 -1.8263 -4.2914 4.6631 15 6 -3.1961 -3.6439 4.8898 16 6 -3.0416 -2.1213 4.8943 17 6 -2.5066 -1.6572 3.5377 18 8 -1.3829 0.5367 2.7405 19 8 -3.2637 0.6942 4.3178 20 6 -1.1290 -2.2821 3.2958 21 6 0.5862 -2.9185 1.1719 22 8 0.9835 -2.4457 2.2228 23 1 2.5994 -1.3631 0.8895 24 1 2.5994 -1.3624 -0.8906 25 1 0.9496 -2.5000 -2.1042 26 1 -1.4745 -5.3378 -0.0613 27 1 -1.1741 -4.0722 5.5085 28 1 -1.9442 -5.3704 4.5628 29 1 -3.8746 -3.9384 4.0892 30 1 -3.5993 -3.9716 5.8480 31 1 -4.0110 -1.6586 5.0799 32 1 -2.3439 -1.8294 5.6791 33 1 -3.1919 -1.9699 2.7499 34 1 -1.3832 1.5018 2.8015 35 1 -3.1093 1.6464 4.2490 36 1 -0.7870 -2.0350 2.2907 37 1 -0.4193 -1.8971 4.0281 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 REAL300009850835.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 22:39:48 Heat of formation + Delta-G solvation = -90.942605 kcal Electronic energy + Delta-G solvation = -29888.688681 eV Core-core repulsion = 25332.786723 eV Total energy + Delta-G solvation = -4555.901958 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 = 1.14 seconds Orbital eigenvalues (eV) -43.10756 -41.33524 -39.49557 -38.97796 -38.40160 -35.89285 -34.90365 -34.32027 -32.95473 -32.78374 -32.18629 -32.16018 -30.42745 -29.16187 -27.48267 -25.83958 -24.18039 -24.07338 -22.43341 -20.95199 -20.51686 -19.60602 -18.64036 -18.28287 -17.80513 -17.34625 -17.01414 -16.57149 -16.31300 -15.99441 -15.91260 -15.62600 -15.52390 -15.38601 -15.15111 -15.00287 -14.67445 -14.43853 -14.37020 -13.99595 -13.88206 -13.73558 -13.30570 -13.14465 -12.62139 -12.44402 -12.22700 -12.07310 -11.54626 -11.35630 -11.29489 -11.08192 -11.01948 -10.77553 -10.42716 -10.27785 -10.26411 -9.85034 -9.80767 -9.13966 -6.26374 -2.30884 -0.76945 0.27862 0.34873 1.02215 1.45758 1.61183 2.22090 2.55266 2.72412 2.85145 2.96067 3.06122 3.34243 3.44572 3.49752 3.54200 3.63458 3.92052 3.94081 4.02947 4.08110 4.20629 4.29569 4.40134 4.44245 4.53598 4.57270 4.58435 4.68454 4.75901 4.97112 5.00178 5.08032 5.63688 5.70532 6.49236 6.58987 6.65232 6.75933 7.94096 8.18434 Molecular weight = 374.04amu Principal moments of inertia in cm(-1) A = 0.009015 B = 0.004932 C = 0.003784 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3105.324333 B = 5675.642772 C = 7397.249094 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.467 3.533 3 O -0.736 6.736 4 C 0.033 3.967 5 N -0.452 5.452 6 C 0.222 3.778 7 C -0.229 4.229 8 Br 0.011 6.989 9 C 0.100 3.900 10 C -0.314 4.314 11 C 0.612 3.388 12 O -0.531 6.531 13 N -0.581 5.581 14 C 0.079 3.921 15 C -0.090 4.090 16 C -0.159 4.159 17 C 0.382 3.618 18 O -0.702 6.702 19 O -0.804 6.804 20 C 0.076 3.924 21 C 0.516 3.484 22 O -0.562 6.562 23 H 0.100 0.900 24 H 0.141 0.859 25 H 0.197 0.803 26 H 0.184 0.816 27 H 0.096 0.904 28 H 0.131 0.869 29 H 0.106 0.894 30 H 0.167 0.833 31 H 0.125 0.875 32 H 0.108 0.892 33 H 0.170 0.830 34 H 0.319 0.681 35 H 0.315 0.685 36 H 0.105 0.895 37 H 0.090 0.910 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.193 -22.583 -0.188 24.024 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 -0.605 6.605 2 C 0.304 3.696 3 O -0.654 6.654 4 C -0.091 4.091 5 N -0.155 5.155 6 C 0.085 3.915 7 C -0.312 4.312 8 Br 0.095 6.905 9 C 0.076 3.924 10 C -0.322 4.322 11 C 0.402 3.598 12 O -0.409 6.409 13 N -0.316 5.316 14 C -0.040 4.040 15 C -0.127 4.127 16 C -0.196 4.196 17 C 0.356 3.644 18 O -0.532 6.532 19 O -0.634 6.634 20 C -0.046 4.046 21 C 0.320 3.680 22 O -0.447 6.447 23 H 0.118 0.882 24 H 0.159 0.841 25 H 0.214 0.786 26 H 0.201 0.799 27 H 0.114 0.886 28 H 0.149 0.851 29 H 0.124 0.876 30 H 0.185 0.815 31 H 0.143 0.857 32 H 0.126 0.874 33 H 0.187 0.813 34 H 0.152 0.848 35 H 0.147 0.853 36 H 0.123 0.877 37 H 0.108 0.892 Dipole moment (debyes) X Y Z Total from point charges -8.415 -24.356 0.036 25.769 hybrid contribution 1.061 3.079 0.119 3.259 sum -7.354 -21.277 0.155 22.513 Atomic orbital electron populations 1.90709 1.18344 1.90654 1.60812 1.19030 0.86833 0.87539 0.76242 1.90661 1.74511 1.35845 1.64406 1.23190 0.92641 0.86698 1.06528 1.45289 1.35822 1.27413 1.07001 1.22699 0.89091 0.89027 0.90657 1.20837 1.09813 1.05732 0.94854 1.96730 1.88957 1.85154 1.19688 1.21922 0.90184 0.92512 0.87740 1.20634 1.10912 1.04474 0.96168 1.17176 0.75626 0.85180 0.81813 1.90801 1.55967 1.13393 1.80728 1.48117 1.62458 1.01709 1.19276 1.22499 0.94834 1.01811 0.84902 1.22486 0.97218 0.83813 1.09190 1.23082 1.06533 0.96891 0.93106 1.32912 0.99231 0.27434 1.04832 1.93471 1.65360 1.21575 1.72839 1.93399 1.69200 1.22483 1.78283 1.22538 0.93811 0.80159 1.08140 1.17212 0.83781 0.83942 0.83068 1.90936 1.60115 1.63445 1.30214 0.88156 0.84100 0.78635 0.79918 0.88568 0.85128 0.87563 0.81523 0.85698 0.87407 0.81295 0.84841 0.85296 0.87730 0.89201 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 -0.69 -47.98 17.33 19.07 0.33 -47.65 16 2 C 0.47 29.97 8.12 71.24 0.58 30.55 16 3 O -0.74 -53.45 18.00 19.02 0.34 -53.11 16 4 C 0.03 1.53 5.87 85.63 0.50 2.03 16 5 N -0.45 -18.10 2.07 -653.69 -1.35 -19.45 16 6 C 0.22 6.79 9.97 83.57 0.83 7.62 16 7 C -0.23 -5.81 6.18 22.02 0.14 -5.67 16 8 Br 0.01 0.22 33.69 -20.37 -0.69 -0.47 16 9 C 0.10 2.54 9.58 22.85 0.22 2.76 16 10 C -0.31 -10.16 5.19 -19.79 -0.10 -10.27 16 11 C 0.61 17.84 7.05 86.57 0.61 18.45 16 12 O -0.53 -15.71 16.45 -4.20 -0.07 -15.78 16 13 N -0.58 -14.56 2.97 -822.43 -2.44 -17.00 16 14 C 0.08 1.06 6.41 86.37 0.55 1.62 16 15 C -0.09 -0.61 6.08 30.67 0.19 -0.42 16 16 C -0.16 -2.68 5.10 30.62 0.16 -2.53 16 17 C 0.38 11.17 6.08 30.67 0.19 11.36 16 18 O -0.70 -42.46 17.05 -127.47 -2.17 -44.63 16 19 O -0.80 -38.83 16.89 -127.47 -2.15 -40.98 16 20 C 0.08 2.57 3.57 86.31 0.31 2.88 16 21 C 0.52 21.30 5.90 85.16 0.50 21.80 16 22 O -0.56 -26.79 12.51 -4.94 -0.06 -26.85 16 23 H 0.10 4.76 7.39 -2.39 -0.02 4.75 16 24 H 0.14 5.11 8.00 -2.39 -0.02 5.09 16 25 H 0.20 4.84 8.02 -2.91 -0.02 4.81 16 26 H 0.18 3.34 8.06 -2.91 -0.02 3.32 16 27 H 0.10 1.16 8.14 -2.39 -0.02 1.14 16 28 H 0.13 1.54 7.03 -2.39 -0.02 1.52 16 29 H 0.11 0.43 8.14 -2.39 -0.02 0.41 16 30 H 0.17 -0.18 8.14 -2.39 -0.02 -0.20 16 31 H 0.12 2.09 7.88 -2.39 -0.02 2.07 16 32 H 0.11 1.94 8.14 -2.39 -0.02 1.92 16 33 H 0.17 3.80 8.14 -2.39 -0.02 3.78 16 34 H 0.32 18.83 8.90 -74.06 -0.66 18.17 16 35 H 0.31 14.98 8.90 -74.05 -0.66 14.32 16 36 H 0.10 4.68 3.93 -2.40 -0.01 4.67 16 37 H 0.09 3.47 7.85 -2.39 -0.02 3.45 16 Total: -1.00 -111.38 338.71 -5.16 -116.53 By element: Atomic # 1 Polarization: 70.78 SS G_CDS: -1.56 Total: 69.22 kcal Atomic # 6 Polarization: 75.51 SS G_CDS: 4.67 Total: 80.18 kcal Atomic # 7 Polarization: -32.66 SS G_CDS: -3.79 Total: -36.45 kcal Atomic # 8 Polarization: -225.23 SS G_CDS: -3.78 Total: -229.01 kcal Atomic # 35 Polarization: 0.22 SS G_CDS: -0.69 Total: -0.47 kcal Total: -111.38 -5.16 -116.53 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. REAL300009850835.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 25.591 kcal (2) G-P(sol) polarization free energy of solvation -111.376 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -85.785 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.158 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.534 kcal (6) G-S(sol) free energy of system = (1) + (5) -90.943 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.15 seconds