Wall clock time and date at job start Tue Jan 14 2020 11:16:44 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 1.22290 * 1 3 3 O 1.22296 * 119.99882 * 2 1 4 4 C 1.47536 * 119.99655 * 180.02562 * 2 1 3 5 5 C 1.39696 * 120.16591 * 0.29158 * 4 2 1 6 6 C 1.37933 * 119.84256 * 180.28175 * 5 4 2 7 7 C 1.38359 * 120.15898 * 359.71468 * 6 5 4 8 8 C 1.38413 * 120.31916 * 359.97438 * 7 6 5 9 9 C 1.37893 * 120.15964 * 0.02562 * 8 7 6 10 10 C 1.50698 * 120.08104 * 180.02562 * 9 8 7 11 11 N 1.46499 * 109.47106 * 259.99986 * 10 9 8 12 12 C 1.34775 * 120.00004 * 180.02562 * 11 10 9 13 13 O 1.21588 * 120.00021 * 359.97438 * 12 11 10 14 14 N 1.34776 * 119.99874 * 180.02562 * 12 11 10 15 15 C 1.39190 * 119.99578 * 185.67377 * 14 12 11 16 16 C 1.35159 * 120.01351 * 25.08834 * 15 14 12 17 17 C 1.40121 * 122.28558 * 179.97438 * 16 15 14 18 18 C 1.34676 * 122.50273 * 0.03983 * 17 16 15 19 19 C 1.47641 * 120.34772 * 359.95810 * 18 17 16 20 20 C 1.48106 * 117.50832 * 0.02562 * 19 18 17 21 21 N 1.32252 * 116.67686 * 179.97438 * 20 19 18 22 Xx 1.67114 * 100.50001 * 359.97438 * 21 20 19 23 22 N 1.32736 * 125.96175 * 179.97438 * 19 18 17 24 23 H 1.08007 * 120.07469 * 359.97438 * 5 4 2 25 24 H 1.07997 * 119.92459 * 179.74438 * 6 5 4 26 25 H 1.08004 * 119.84398 * 179.97438 * 7 6 5 27 26 H 1.07999 * 119.91646 * 179.97438 * 8 7 6 28 27 H 1.09001 * 109.47027 * 139.99843 * 10 9 8 29 28 H 1.09004 * 109.47130 * 19.99950 * 10 9 8 30 29 H 0.96996 * 120.00055 * 0.02562 * 11 10 9 31 30 H 0.96996 * 120.00138 * 5.67533 * 14 12 11 32 31 H 1.08008 * 118.85454 * 0.02562 * 16 15 14 33 32 H 1.07998 * 118.75274 * 180.02562 * 17 16 15 34 33 H 1.07998 * 119.82444 * 179.97438 * 18 17 16 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9605 -1.2777 -0.0006 5 6 1.2655 -2.4895 -0.0073 6 6 1.9618 -3.6802 -0.0019 7 6 3.3453 -3.6763 0.0042 8 6 4.0407 -2.4796 0.0043 9 6 3.3579 -1.2816 -0.0010 10 6 4.1169 0.0204 -0.0014 11 7 4.1507 0.5663 1.3576 12 6 4.7797 1.7335 1.5995 13 8 5.3195 2.3331 0.6899 14 7 4.8112 2.2355 2.8499 15 6 5.3564 3.4952 3.0805 16 6 5.3865 4.4110 2.0869 17 6 5.9233 5.6928 2.2665 18 6 6.4462 6.1007 3.4386 19 6 6.4716 5.1907 4.6010 20 6 5.9059 3.8340 4.4201 21 7 5.9375 3.0324 5.4716 22 7 6.9580 5.4749 5.8029 23 1 0.1854 -2.4940 -0.0116 24 1 1.4258 -4.6178 -0.0029 25 1 3.8854 -4.6116 0.0088 26 1 5.1207 -2.4841 0.0095 27 1 3.6221 0.7291 -0.6655 28 1 5.1354 -0.1529 -0.3488 29 1 3.7204 0.0878 2.0833 30 1 4.4540 1.7189 3.5891 31 1 4.9819 4.1459 1.1212 32 1 5.9176 6.3798 1.4332 33 1 6.8490 7.0987 3.5288 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458614.mol2 34 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 11:16:44 Heat of formation + Delta-G solvation = 55.819164 kcal Electronic energy + Delta-G solvation = -24154.109361 eV Core-core repulsion = 20297.646884 eV Total energy + Delta-G solvation = -3856.462477 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 295.097 amu Computer time = 4.44 seconds Orbital eigenvalues (eV) -41.88835 -40.69735 -39.54627 -38.60261 -36.57480 -35.95228 -35.13344 -34.69901 -33.07215 -32.06541 -31.70098 -29.55412 -27.25736 -26.35870 -24.36668 -23.35231 -22.32626 -22.08701 -21.28161 -20.45218 -19.55547 -18.42659 -17.51148 -17.07798 -16.65852 -16.56915 -16.29503 -16.21928 -16.02362 -15.48815 -15.25890 -15.06216 -14.92711 -14.82270 -14.76560 -14.04305 -13.78006 -13.62556 -13.34901 -13.24529 -12.94632 -12.55945 -12.45597 -11.88332 -11.79116 -11.35903 -11.04141 -10.35537 -10.18434 -9.94772 -9.80215 -9.68124 -9.42681 -9.21502 -8.84594 -2.83256 -1.32887 0.16949 0.40488 0.50513 0.96725 1.41471 1.93747 2.46691 2.59404 2.71075 3.14444 3.33790 3.53558 3.68344 3.78959 4.00083 4.10505 4.11481 4.20290 4.24544 4.43479 4.53142 4.59320 4.73656 4.79534 4.96957 5.02196 5.11311 5.20791 5.23570 5.30540 5.38949 5.49714 5.51976 5.59593 5.71456 5.80178 5.84020 6.11451 6.75041 7.30656 8.01581 8.37702 Molecular weight = 295.10amu Principal moments of inertia in cm(-1) A = 0.025190 B = 0.003789 C = 0.003626 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1111.301101 B = 7387.755821 C = 7720.429213 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.740 6.740 2 C 0.498 3.502 3 O -0.690 6.690 4 C -0.163 4.163 5 C -0.107 4.107 6 C -0.118 4.118 7 C -0.105 4.105 8 C -0.109 4.109 9 C -0.086 4.086 10 C 0.190 3.810 11 N -0.699 5.699 12 C 0.709 3.291 13 O -0.589 6.589 14 N -0.662 5.662 15 C 0.220 3.780 16 C -0.159 4.159 17 C 0.023 3.977 18 C -0.119 4.119 19 C 0.202 3.798 20 C 0.151 3.849 21 N -0.462 5.462 22 N -0.291 5.291 23 H 0.105 0.895 24 H 0.155 0.845 25 H 0.168 0.832 26 H 0.156 0.844 27 H 0.067 0.933 28 H 0.081 0.919 29 H 0.398 0.602 30 H 0.416 0.584 31 H 0.153 0.847 32 H 0.201 0.799 33 H 0.209 0.791 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.400 2.170 1.868 13.702 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 -0.660 6.660 2 C 0.337 3.663 3 O -0.607 6.607 4 C -0.166 4.166 5 C -0.126 4.126 6 C -0.136 4.136 7 C -0.123 4.123 8 C -0.128 4.128 9 C -0.087 4.087 10 C 0.067 3.933 11 N -0.349 5.349 12 C 0.410 3.590 13 O -0.469 6.469 14 N -0.306 5.306 15 C 0.115 3.885 16 C -0.187 4.187 17 C -0.001 4.001 18 C -0.145 4.145 19 C -0.024 4.024 20 C -0.082 4.082 21 N -0.221 5.221 22 N -0.051 5.051 23 H 0.123 0.877 24 H 0.173 0.827 25 H 0.186 0.814 26 H 0.174 0.826 27 H 0.085 0.915 28 H 0.099 0.901 29 H 0.232 0.768 30 H 0.253 0.747 31 H 0.170 0.830 32 H 0.218 0.782 33 H 0.226 0.774 Dipole moment (debyes) X Y Z Total from point charges 14.231 2.316 3.625 14.867 hybrid contribution -1.269 -0.512 0.110 1.373 sum 12.962 1.804 3.735 13.610 Atomic orbital electron populations 1.90668 1.20004 1.91449 1.63880 1.17454 0.85653 0.87112 0.76077 1.90659 1.73075 1.35457 1.61464 1.21978 0.95412 0.97660 1.01538 1.21459 0.99955 0.92520 0.98657 1.21480 0.95329 0.97293 0.99519 1.21668 0.93707 0.98959 0.97943 1.21376 1.01117 0.90811 0.99451 1.20112 0.91979 0.95660 1.00940 1.20042 0.98182 0.91889 0.83188 1.44759 1.56589 1.22144 1.11437 1.15736 0.79857 0.81303 0.82143 1.90809 1.51680 1.60685 1.43685 1.42356 1.60847 1.17828 1.09535 1.17825 0.95321 0.85381 0.90013 1.21250 1.03691 0.93377 1.00388 1.21348 0.87271 0.93566 0.97869 1.22263 1.09557 0.98245 0.84416 1.27564 0.85512 0.93878 0.95460 1.24357 0.98478 0.90910 0.94419 1.87824 1.08527 1.10109 1.15681 1.87946 1.23793 0.80206 1.13142 0.87714 0.82715 0.81437 0.82649 0.91514 0.90075 0.76800 0.74701 0.82972 0.78220 0.77447 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 111. 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 -0.74 -53.04 17.24 17.81 0.31 -52.73 16 2 C 0.50 31.79 7.98 70.27 0.56 32.35 16 3 O -0.69 -45.38 13.63 17.79 0.24 -45.14 16 4 C -0.16 -8.06 5.87 -20.11 -0.12 -8.18 16 5 C -0.11 -4.57 9.60 22.55 0.22 -4.35 16 6 C -0.12 -3.54 10.03 22.23 0.22 -3.32 16 7 C -0.11 -2.64 10.04 22.34 0.22 -2.42 16 8 C -0.11 -3.16 9.66 22.23 0.21 -2.94 16 9 C -0.09 -3.42 5.29 -19.58 -0.10 -3.52 16 10 C 0.19 7.71 4.82 85.63 0.41 8.12 16 11 N -0.70 -26.62 4.82 -482.30 -2.32 -28.95 16 12 C 0.71 26.34 8.33 179.06 1.49 27.84 16 13 O -0.59 -23.86 13.50 -3.99 -0.05 -23.91 16 14 N -0.66 -20.79 5.36 -312.13 -1.67 -22.47 16 15 C 0.22 6.21 6.64 40.07 0.27 6.47 16 16 C -0.16 -3.81 8.58 22.02 0.19 -3.62 16 17 C 0.02 0.29 9.83 21.91 0.22 0.51 16 18 C -0.12 -1.45 10.27 23.94 0.25 -1.21 16 19 C 0.20 4.58 7.36 44.11 0.32 4.91 16 20 C 0.15 4.30 7.33 44.50 0.33 4.62 16 21 N -0.46 -15.55 18.95 -42.74 -0.81 -16.36 16 22 N -0.29 -7.71 19.05 -43.28 -0.82 -8.53 16 23 H 0.10 4.80 7.65 -2.91 -0.02 4.77 16 24 H 0.16 3.41 8.06 -2.91 -0.02 3.39 16 25 H 0.17 2.62 8.06 -2.91 -0.02 2.60 16 26 H 0.16 3.36 8.03 -2.91 -0.02 3.33 16 27 H 0.07 3.40 5.94 -2.39 -0.01 3.39 16 28 H 0.08 2.79 8.00 -2.38 -0.02 2.77 16 29 H 0.40 14.27 8.48 -92.71 -0.79 13.48 16 30 H 0.42 12.03 8.77 -92.71 -0.81 11.22 16 31 H 0.15 4.53 5.61 -2.91 -0.02 4.51 16 32 H 0.20 0.78 8.06 -2.91 -0.02 0.75 16 33 H 0.21 0.77 8.06 -2.91 -0.02 0.75 16 Total: -1.00 -89.64 298.88 -2.24 -91.87 By element: Atomic # 1 Polarization: 52.75 SS G_CDS: -1.79 Total: 50.96 kcal Atomic # 6 Polarization: 50.57 SS G_CDS: 4.69 Total: 55.26 kcal Atomic # 7 Polarization: -70.68 SS G_CDS: -5.63 Total: -76.31 kcal Atomic # 8 Polarization: -122.28 SS G_CDS: 0.50 Total: -121.78 kcal Total: -89.64 -2.24 -91.87 kcal The number of atoms in the molecule is 33 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. REAL300013458614.mol2 34 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 147.691 kcal (2) G-P(sol) polarization free energy of solvation -89.637 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 58.054 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.235 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.872 kcal (6) G-S(sol) free energy of system = (1) + (5) 55.819 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.44 seconds