Wall clock time and date at job start Tue Jan 14 2020 11:20:25 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 1.53002 * 1 3 3 C 1.53000 * 109.46949 * 2 1 4 4 C 1.53001 * 109.47153 * 185.00245 * 3 2 1 5 5 N 1.46499 * 109.47154 * 175.00332 * 4 3 2 6 6 C 1.34775 * 119.99934 * 179.97438 * 5 4 3 7 7 O 1.21582 * 119.99786 * 0.02562 * 6 5 4 8 8 N 1.34769 * 119.99995 * 179.97438 * 6 5 4 9 9 C 1.39186 * 120.00048 * 185.67844 * 8 6 5 10 10 C 1.35159 * 120.00780 * 25.09454 * 9 8 6 11 11 C 1.40131 * 122.28249 * 180.02562 * 10 9 8 12 12 C 1.34671 * 122.50348 * 359.97438 * 11 10 9 13 13 C 1.47643 * 120.35127 * 0.02562 * 12 11 10 14 14 C 1.48119 * 117.50484 * 359.72655 * 13 12 11 15 15 N 1.32245 * 116.67309 * 179.68236 * 14 13 12 16 Xx 1.67117 * 100.50324 * 0.45181 * 15 14 13 17 16 N 1.32734 * 125.96775 * 179.97438 * 13 12 11 18 17 C 1.50700 * 109.46853 * 65.00361 * 3 2 1 19 18 O 1.21922 * 120.00036 * 119.99893 * 18 3 2 20 19 O 1.21924 * 119.99754 * 299.99728 * 18 3 2 21 20 H 1.08999 * 109.47447 * 299.99319 * 1 2 3 22 21 H 1.09003 * 109.47375 * 60.00104 * 1 2 3 23 22 H 1.09005 * 109.47214 * 179.97438 * 1 2 3 24 23 H 1.09008 * 109.46762 * 240.00267 * 2 1 3 25 24 H 1.08994 * 109.46916 * 120.00262 * 2 1 3 26 25 H 1.09000 * 109.47398 * 305.00095 * 3 2 1 27 26 H 1.09001 * 109.47122 * 54.99762 * 4 3 2 28 27 H 1.09009 * 109.46743 * 295.00094 * 4 3 2 29 28 H 0.96996 * 119.99533 * 0.02562 * 5 4 3 30 29 H 0.97002 * 120.00215 * 5.68438 * 8 6 5 31 30 H 1.08001 * 118.86453 * 359.97305 * 10 9 8 32 31 H 1.07998 * 118.74507 * 179.97438 * 11 10 9 33 32 H 1.07991 * 119.82657 * 179.97438 * 12 11 10 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 3.5648 1.4444 -0.1258 5 7 4.0432 2.8239 -0.2458 6 6 5.3623 3.0714 -0.3684 7 8 6.1552 2.1497 -0.3800 8 7 5.8024 4.3403 -0.4793 9 6 7.1494 4.5909 -0.7243 10 6 7.9097 3.6576 -1.3389 11 6 9.2700 3.8594 -1.6085 12 6 9.9131 4.9947 -1.2752 13 6 9.1908 6.0903 -0.5987 14 6 7.7512 5.8877 -0.3150 15 7 7.1219 6.8767 0.2972 16 7 9.7117 7.2513 -0.2212 17 6 1.6413 2.1162 1.2877 18 8 2.4974 2.5569 2.0356 19 8 0.4626 2.2204 1.5817 20 1 -0.3634 0.5137 0.8900 21 1 -0.3634 0.5138 -0.8900 22 1 -0.3634 -1.0277 -0.0005 23 1 1.8933 -0.5138 -0.8901 24 1 1.8933 -0.5138 0.8899 25 1 1.6054 1.9816 -0.8418 26 1 3.8570 0.8801 -1.0114 27 1 4.0029 0.9836 0.7596 28 1 3.4106 3.5591 -0.2362 29 1 5.1804 5.0791 -0.3883 30 1 7.4533 2.7236 -1.6318 31 1 9.8236 3.0745 -2.1022 32 1 10.9630 5.1040 -1.5033 RHF calculation, no. of doubly occupied orbitals= 50 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) 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 REAL300013458623.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:20:25 Heat of formation + Delta-G solvation = 10.417209 kcal Electronic energy + Delta-G solvation = -20707.667395 eV Core-core repulsion = 17206.603084 eV Total energy + Delta-G solvation = -3501.064311 eV No. of doubly occupied orbitals = 50 Molecular weight (most abundant/longest-lived isotopes) = 261.113 amu Computer time = 2.23 seconds Orbital eigenvalues (eV) -41.91082 -40.17225 -39.45983 -36.72862 -36.06767 -35.23923 -35.04972 -34.25806 -32.84832 -30.24462 -29.09484 -26.60111 -24.99347 -23.33536 -22.85148 -22.08999 -21.24499 -19.86906 -19.27044 -18.29756 -17.37586 -17.02058 -16.57746 -16.31393 -16.15002 -15.87965 -15.44913 -15.13758 -14.87790 -14.83071 -14.34428 -14.03284 -13.93048 -13.67623 -13.32182 -13.02969 -12.90143 -12.55547 -12.16816 -11.88158 -11.80238 -11.73289 -11.33197 -11.03328 -10.16322 -10.11980 -10.00074 -9.28312 -9.22376 -8.85749 -2.81250 -1.30185 0.52768 0.96864 1.30238 1.89402 2.47750 2.63394 2.99362 3.18206 3.35326 3.55841 3.88257 3.99043 4.12350 4.21712 4.31379 4.50496 4.56674 4.57349 4.66734 4.79162 4.88165 5.00388 5.03696 5.10674 5.12656 5.24158 5.30208 5.37981 5.41782 5.51911 5.68562 5.71834 5.85097 6.69762 7.24597 8.17743 8.47922 Molecular weight = 261.11amu Principal moments of inertia in cm(-1) A = 0.039252 B = 0.004556 C = 0.004182 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 713.172388 B = 6144.119552 C = 6694.159127 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C -0.092 4.092 3 C -0.159 4.159 4 C 0.173 3.827 5 N -0.710 5.710 6 C 0.707 3.293 7 O -0.588 6.588 8 N -0.663 5.663 9 C 0.212 3.788 10 C -0.145 4.145 11 C 0.020 3.980 12 C -0.117 4.117 13 C 0.198 3.802 14 C 0.152 3.848 15 N -0.466 5.466 16 N -0.307 5.307 17 C 0.473 3.527 18 O -0.728 6.728 19 O -0.730 6.730 20 H 0.044 0.956 21 H 0.054 0.946 22 H 0.068 0.932 23 H 0.098 0.902 24 H 0.042 0.958 25 H 0.087 0.913 26 H 0.093 0.907 27 H 0.038 0.962 28 H 0.400 0.600 29 H 0.415 0.585 30 H 0.168 0.832 31 H 0.207 0.793 32 H 0.207 0.793 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.546 -2.769 -15.591 22.902 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 -0.211 4.211 2 C -0.130 4.130 3 C -0.180 4.180 4 C 0.049 3.951 5 N -0.361 5.361 6 C 0.408 3.592 7 O -0.467 6.467 8 N -0.306 5.306 9 C 0.107 3.893 10 C -0.172 4.172 11 C -0.003 4.003 12 C -0.143 4.143 13 C -0.029 4.029 14 C -0.082 4.082 15 N -0.224 5.224 16 N -0.065 5.065 17 C 0.312 3.688 18 O -0.647 6.647 19 O -0.649 6.649 20 H 0.063 0.937 21 H 0.073 0.927 22 H 0.087 0.913 23 H 0.116 0.884 24 H 0.061 0.939 25 H 0.105 0.895 26 H 0.111 0.889 27 H 0.057 0.943 28 H 0.234 0.766 29 H 0.252 0.748 30 H 0.185 0.815 31 H 0.224 0.776 32 H 0.224 0.776 Dipole moment (debyes) X Y Z Total from point charges 16.851 -0.946 -14.057 21.965 hybrid contribution -1.115 0.510 0.418 1.296 sum 15.736 -0.436 -13.639 20.829 Atomic orbital electron populations 1.21857 0.95464 1.01314 1.02476 1.21169 0.96726 0.92968 1.02090 1.22334 0.94949 1.00068 1.00630 1.20955 0.92494 0.80777 1.00829 1.45009 1.05032 1.10588 1.75477 1.15741 0.83116 0.82387 0.77961 1.90809 1.54013 1.43263 1.58636 1.42415 1.07389 1.08005 1.72838 1.17866 0.83263 0.91394 0.96794 1.21338 0.96007 1.00520 0.99358 1.21418 0.92061 0.96419 0.90394 1.22320 0.99021 0.86609 1.06312 1.27617 0.89870 0.94900 0.90501 1.24718 0.86639 0.95556 1.01272 1.87876 1.24302 1.12929 0.97267 1.87954 0.93829 1.15300 1.09442 1.19094 0.85283 0.78220 0.86169 1.90624 1.56820 1.59764 1.57443 1.90546 1.25051 1.68548 1.80710 0.93710 0.92683 0.91308 0.88387 0.93913 0.89469 0.88867 0.94348 0.76641 0.74818 0.81518 0.77612 0.77612 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 75. 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 -5.85 9.55 71.98 0.69 -5.17 16 2 C -0.09 -3.42 5.39 30.59 0.16 -3.26 16 3 C -0.16 -6.95 2.36 -11.54 -0.03 -6.98 16 4 C 0.17 6.79 4.62 86.38 0.40 7.19 16 5 N -0.71 -26.73 4.81 -478.54 -2.30 -29.03 16 6 C 0.71 24.50 8.33 179.06 1.49 25.99 16 7 O -0.59 -21.33 13.49 -3.97 -0.05 -21.38 16 8 N -0.66 -19.66 5.36 -312.15 -1.67 -21.33 16 9 C 0.21 5.43 6.64 40.07 0.27 5.70 16 10 C -0.14 -2.67 8.58 22.02 0.19 -2.48 16 11 C 0.02 0.17 9.83 21.91 0.22 0.39 16 12 C -0.12 -1.17 10.27 23.94 0.25 -0.92 16 13 C 0.20 4.39 7.36 44.12 0.32 4.71 16 14 C 0.15 4.28 7.33 44.51 0.33 4.61 16 15 N -0.47 -16.51 18.95 -42.73 -0.81 -17.32 16 16 N -0.31 -8.28 19.05 -43.27 -0.82 -9.10 16 17 C 0.47 28.74 7.04 71.24 0.50 29.25 16 18 O -0.73 -48.99 16.19 19.05 0.31 -48.69 16 19 O -0.73 -49.37 15.22 19.04 0.29 -49.08 16 20 H 0.04 2.16 5.64 -2.39 -0.01 2.15 16 21 H 0.05 1.91 8.14 -2.39 -0.02 1.89 16 22 H 0.07 2.12 8.14 -2.38 -0.02 2.10 16 23 H 0.10 2.75 8.14 -2.38 -0.02 2.73 16 24 H 0.04 1.69 8.14 -2.39 -0.02 1.67 16 25 H 0.09 3.51 8.14 -2.39 -0.02 3.49 16 26 H 0.09 2.94 8.14 -2.39 -0.02 2.92 16 27 H 0.04 1.74 7.95 -2.38 -0.02 1.72 16 28 H 0.40 15.15 8.18 -92.71 -0.76 14.39 16 29 H 0.42 11.98 8.77 -92.71 -0.81 11.17 16 30 H 0.17 3.45 5.60 -2.91 -0.02 3.44 16 31 H 0.21 -0.30 8.06 -2.91 -0.02 -0.32 16 32 H 0.21 0.38 8.06 -2.92 -0.02 0.36 16 Total: -1.00 -87.13 281.49 -2.06 -89.19 By element: Atomic # 1 Polarization: 49.49 SS G_CDS: -1.78 Total: 47.71 kcal Atomic # 6 Polarization: 54.24 SS G_CDS: 4.79 Total: 59.03 kcal Atomic # 7 Polarization: -71.17 SS G_CDS: -5.61 Total: -76.78 kcal Atomic # 8 Polarization: -119.69 SS G_CDS: 0.54 Total: -119.15 kcal Total: -87.13 -2.06 -89.19 kcal The number of atoms in the molecule is 32 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. REAL300013458623.mol2 33 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 99.611 kcal (2) G-P(sol) polarization free energy of solvation -87.133 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.478 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.061 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -89.194 kcal (6) G-S(sol) free energy of system = (1) + (5) 10.417 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.23 seconds