Wall clock time and date at job start Mon Jan 13 2020 20:51:12 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 1.21530 * 1 3 3 N 1.34777 * 119.99686 * 2 1 4 4 C 1.39824 * 120.00204 * 355.37185 * 3 2 1 5 5 C 1.38934 * 120.03839 * 214.82766 * 4 3 2 6 6 C 1.38175 * 120.05925 * 179.69700 * 5 4 3 7 7 C 1.38147 * 120.14097 * 0.59517 * 6 5 4 8 8 C 1.38923 * 120.08083 * 359.68063 * 7 6 5 9 9 N 1.40134 * 120.03094 * 180.02562 * 8 7 6 10 10 N 1.40022 * 126.25725 * 180.02562 * 9 8 7 11 11 N 1.23652 * 109.31799 * 180.02562 * 10 9 8 12 12 N 1.40022 * 109.31498 * 359.97438 * 11 10 9 13 13 C 1.35047 * 126.26067 * 359.69435 * 9 8 7 14 14 O 1.21804 * 126.80016 * 0.02562 * 13 9 8 15 15 C 1.38706 * 119.93391 * 0.02562 * 8 7 6 16 16 C 1.48052 * 120.00256 * 180.02562 * 2 1 3 17 17 C 1.39547 * 120.02436 * 359.97438 * 16 2 1 18 18 C 1.37867 * 119.98047 * 179.70515 * 17 16 2 19 19 C 1.39354 * 120.01769 * 0.30004 * 18 17 16 20 Xx 1.57001 * 119.97273 * 180.02562 * 19 18 17 21 20 O 1.42006 * 119.99933 * 359.97438 * 20 19 18 22 21 O 1.41994 * 119.99921 * 179.97438 * 20 19 18 23 22 C 1.39344 * 120.05149 * 359.97438 * 19 18 17 24 23 C 1.37864 * 120.02155 * 359.97438 * 23 19 18 25 24 H 0.97004 * 119.99698 * 175.36395 * 3 2 1 26 25 H 1.07992 * 119.96617 * 359.97406 * 5 4 3 27 26 H 1.08003 * 119.92473 * 180.27951 * 6 5 4 28 27 H 1.08001 * 119.95845 * 179.69991 * 7 6 5 29 28 H 1.07994 * 120.06932 * 179.97438 * 15 8 7 30 29 H 1.08009 * 120.01324 * 359.97438 * 17 16 2 31 30 H 1.07992 * 119.99209 * 180.27717 * 18 17 16 32 31 H 0.96700 * 113.99575 * 179.97438 * 21 20 19 33 32 H 0.96705 * 114.00246 * 180.02562 * 22 20 19 34 33 H 1.07997 * 119.98942 * 180.02562 * 23 19 18 35 34 H 1.08006 * 120.01462 * 180.02562 * 24 23 19 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 1.2153 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1934 2.3762 -0.0977 5 6 1.7490 3.4442 -0.7911 6 6 1.0591 4.6371 -0.8933 7 6 -0.1790 4.7757 -0.2963 8 6 -0.7375 3.7133 0.4033 9 7 -1.9938 3.8549 1.0080 10 7 -2.6751 2.8755 1.7409 11 7 -3.7552 3.3340 2.1310 12 7 -3.8827 4.6571 1.6909 13 6 -2.7659 4.9628 0.9957 14 8 -2.5079 6.0260 0.4603 15 6 -0.0505 2.5125 0.5027 16 6 1.9556 -1.2821 -0.0006 17 6 1.2585 -2.4910 -0.0006 18 6 1.9487 -3.6844 -0.0073 19 6 3.3423 -3.6837 -0.0077 20 8 3.4173 -6.2731 -0.0223 21 8 5.5472 -5.0433 -0.0169 22 6 4.0395 -2.4772 -0.0019 23 6 3.3511 -1.2828 0.0037 24 1 2.8568 1.1686 0.0679 25 1 2.7189 3.3406 -1.2545 26 1 1.4910 5.4645 -1.4367 27 1 -0.7135 5.7109 -0.3739 28 1 -0.4825 1.6854 1.0465 29 1 0.1784 -2.4917 0.0003 30 1 1.4094 -4.6199 -0.0118 31 1 3.9857 -7.0554 -0.0275 32 1 5.9406 -5.9267 -0.0225 33 1 5.1195 -2.4779 -0.0027 34 1 3.8916 -0.3477 0.0078 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) 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 REAL300019966992.mol2 35 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 20:51:12 Heat of formation + Delta-G solvation = 132.977252 kcal Electronic energy + Delta-G solvation = -25892.044785 eV Core-core repulsion = 21641.164292 eV Total energy + Delta-G solvation = -4250.880494 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.099 amu Computer time = 0.86 seconds Orbital eigenvalues (eV) -42.72095 -42.07825 -40.54274 -39.34743 -38.19099 -36.36728 -34.52811 -33.23113 -32.97883 -32.72025 -32.57190 -31.54267 -30.75925 -29.98384 -25.61754 -24.80676 -24.34572 -23.69989 -22.73950 -22.02490 -21.36519 -19.90591 -18.98909 -17.48637 -17.26000 -17.19622 -16.65053 -16.61431 -16.36719 -16.33667 -16.23388 -15.75890 -15.50766 -15.29973 -14.99758 -14.85916 -14.60876 -14.39966 -14.32426 -14.03651 -13.87135 -13.36308 -12.92033 -12.81763 -12.69427 -12.16847 -11.53215 -11.36102 -11.30290 -11.24913 -11.08674 -10.92522 -10.81734 -10.49871 -10.21926 -9.63211 -9.35423 -8.92954 -6.59749 -3.00760 -1.12406 -0.44212 0.10886 0.30598 1.19049 1.31456 1.53330 1.69969 2.14069 2.29922 2.74723 2.88052 3.06686 3.07927 3.35457 3.42058 3.75946 4.02393 4.12958 4.18839 4.25120 4.27508 4.31353 4.42594 4.51274 4.54204 4.70040 4.75041 4.85053 4.88315 5.20959 5.27830 5.28738 5.50035 5.65486 5.74928 6.09830 6.24219 6.38789 6.57251 6.92040 7.34611 7.86210 Molecular weight = 313.10amu Principal moments of inertia in cm(-1) A = 0.024337 B = 0.002882 C = 0.002610 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1150.231175 B = 9712.404125 C =10724.069128 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.537 6.537 2 C 0.558 3.442 3 N -0.638 5.638 4 C 0.163 3.837 5 C -0.136 4.136 6 C -0.066 4.066 7 C -0.183 4.183 8 C 0.159 3.841 9 N -0.453 5.453 10 N -0.084 5.084 11 N -0.058 5.058 12 N -0.545 5.545 13 C 0.541 3.459 14 O -0.632 6.632 15 C -0.155 4.155 16 C -0.113 4.113 17 C -0.002 4.002 18 C -0.107 4.107 19 C 0.347 3.653 20 O -0.741 6.741 21 O -0.726 6.726 22 C -0.096 4.096 23 C -0.004 4.004 24 H 0.437 0.563 25 H 0.188 0.812 26 H 0.168 0.832 27 H 0.118 0.882 28 H 0.130 0.870 29 H 0.187 0.813 30 H 0.183 0.817 31 H 0.335 0.665 32 H 0.337 0.663 33 H 0.200 0.800 34 H 0.224 0.776 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.126 -10.863 -6.024 25.374 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 -0.414 6.414 2 C 0.346 3.654 3 N -0.287 5.287 4 C 0.068 3.932 5 C -0.156 4.156 6 C -0.085 4.085 7 C -0.206 4.206 8 C 0.063 3.937 9 N -0.276 5.276 10 N -0.080 5.080 11 N -0.056 5.056 12 N -0.435 5.435 13 C 0.235 3.765 14 O -0.514 6.514 15 C -0.178 4.178 16 C -0.116 4.116 17 C -0.021 4.021 18 C -0.124 4.124 19 C 0.340 3.660 20 O -0.572 6.572 21 O -0.557 6.557 22 C -0.113 4.113 23 C -0.021 4.021 24 H 0.280 0.720 25 H 0.205 0.795 26 H 0.186 0.814 27 H 0.136 0.864 28 H 0.147 0.853 29 H 0.204 0.796 30 H 0.200 0.800 31 H 0.170 0.830 32 H 0.173 0.827 33 H 0.217 0.783 34 H 0.241 0.759 Dipole moment (debyes) X Y Z Total from point charges 19.756 -9.520 -5.642 22.645 hybrid contribution 1.360 -1.766 -0.201 2.238 sum 21.117 -11.285 -5.843 24.646 Atomic orbital electron populations 1.90967 1.15196 1.87159 1.48037 1.18340 0.86882 0.83916 0.76283 1.42967 1.11644 1.02275 1.71771 1.17292 0.91714 0.86999 0.97186 1.21294 1.03012 0.91233 1.00107 1.21162 0.91386 0.99061 0.96861 1.21514 0.99025 0.98637 1.01393 1.18066 0.83375 0.96322 0.95921 1.50006 1.18084 1.12152 1.47310 1.79460 1.04087 1.13627 1.10854 1.78908 1.09466 1.05072 1.12137 1.80336 1.22629 1.04249 1.36295 1.20531 0.85238 0.85020 0.85729 1.90627 1.79007 1.25388 1.56421 1.20839 0.97078 0.95881 1.03989 1.20212 0.94712 0.92889 1.03766 1.21440 1.02071 0.85487 0.93060 1.21675 0.88582 1.01527 1.00609 1.28978 0.80242 0.49573 1.07209 1.93438 1.33628 1.30195 1.99983 1.93407 1.37149 1.25184 1.99983 1.21890 1.06154 0.83631 0.99650 1.21840 0.90753 0.95993 0.93528 0.72020 0.79458 0.81434 0.86371 0.85262 0.79556 0.80000 0.83019 0.82746 0.78343 0.75936 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.54 -14.88 13.77 -3.81 -0.05 -14.93 16 2 C 0.56 8.59 7.62 86.85 0.66 9.26 16 3 N -0.64 -7.33 5.28 -305.98 -1.62 -8.94 16 4 C 0.16 3.65 6.30 38.17 0.24 3.89 16 5 C -0.14 -2.34 9.96 22.42 0.22 -2.12 16 6 C -0.07 -1.61 10.03 22.23 0.22 -1.39 16 7 C -0.18 -7.23 9.40 22.41 0.21 -7.02 16 8 C 0.16 7.13 6.69 38.09 0.25 7.38 16 9 N -0.45 -25.00 3.80 -316.31 -1.20 -26.20 16 10 N -0.08 -4.59 12.85 37.02 0.48 -4.11 16 11 N -0.06 -3.34 13.66 37.02 0.51 -2.84 16 12 N -0.55 -34.47 12.93 -184.04 -2.38 -36.85 16 13 C 0.54 33.73 9.05 178.88 1.62 35.35 16 14 O -0.63 -40.64 15.32 -4.68 -0.07 -40.71 16 15 C -0.15 -5.58 8.31 22.52 0.19 -5.39 16 16 C -0.11 -0.75 5.88 -20.04 -0.12 -0.87 16 17 C 0.00 -0.02 9.58 22.50 0.22 0.20 16 18 C -0.11 -1.07 9.74 22.45 0.22 -0.85 16 19 C 0.35 4.61 9.79 22.81 0.22 4.84 16 20 O -0.74 -23.52 17.23 -127.47 -2.20 -25.72 16 21 O -0.73 -21.23 17.23 -127.47 -2.20 -23.43 16 22 C -0.10 -0.42 9.74 22.45 0.22 -0.20 16 23 C 0.00 0.00 9.53 22.50 0.21 0.22 16 24 H 0.44 -0.24 6.86 -92.71 -0.64 -0.88 16 25 H 0.19 0.98 8.06 -2.91 -0.02 0.96 16 26 H 0.17 2.82 8.06 -2.91 -0.02 2.80 16 27 H 0.12 5.55 5.52 -2.91 -0.02 5.54 16 28 H 0.13 5.19 5.87 -2.91 -0.02 5.17 16 29 H 0.19 1.59 7.64 -2.91 -0.02 1.57 16 30 H 0.18 2.02 7.75 -2.91 -0.02 1.99 16 31 H 0.33 9.19 8.90 -74.06 -0.66 8.53 16 32 H 0.34 8.62 8.90 -74.05 -0.66 7.96 16 33 H 0.20 0.54 7.75 -2.91 -0.02 0.52 16 34 H 0.22 -2.42 6.40 -2.91 -0.02 -2.44 16 Total: -1.00 -102.46 315.38 -6.26 -108.72 By element: Atomic # 1 Polarization: 33.84 SS G_CDS: -2.12 Total: 31.72 kcal Atomic # 6 Polarization: 38.70 SS G_CDS: 4.59 Total: 43.29 kcal Atomic # 7 Polarization: -74.73 SS G_CDS: -4.21 Total: -78.94 kcal Atomic # 8 Polarization: -100.27 SS G_CDS: -4.52 Total: -104.79 kcal Total: -102.46 -6.26 -108.72 kcal The number of atoms in the molecule is 34 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. REAL300019966992.mol2 35 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 241.698 kcal (2) G-P(sol) polarization free energy of solvation -102.461 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 139.237 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.259 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.721 kcal (6) G-S(sol) free energy of system = (1) + (5) 132.977 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.86 seconds