Wall clock time and date at job start Tue Jan 14 2020 11:01:31 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 1.21918 * 1 3 3 O 1.21922 * 119.99690 * 2 1 4 4 C 1.50701 * 120.00320 * 180.02562 * 2 1 3 5 5 C 1.53001 * 109.47162 * 359.97438 * 4 2 1 6 6 N 1.46499 * 109.47154 * 180.02562 * 5 4 2 7 7 C 1.34775 * 119.99934 * 179.97438 * 6 5 4 8 8 O 1.21582 * 119.99786 * 0.02562 * 7 6 5 9 9 N 1.34769 * 119.99995 * 179.97438 * 7 6 5 10 10 C 1.39186 * 120.00048 * 185.67844 * 9 7 6 11 11 C 1.35159 * 120.00780 * 25.09454 * 10 9 7 12 12 C 1.40131 * 122.28249 * 180.02562 * 11 10 9 13 13 C 1.34671 * 122.50348 * 359.97438 * 12 11 10 14 14 C 1.47643 * 120.35127 * 0.02562 * 13 12 11 15 15 C 1.48119 * 117.50484 * 359.72655 * 14 13 12 16 16 N 1.32245 * 116.67309 * 179.68236 * 15 14 13 17 Xx 1.67117 * 100.50324 * 0.45181 * 16 15 14 18 17 N 1.32734 * 125.96775 * 179.97438 * 14 13 12 19 18 H 1.08999 * 109.46738 * 239.99616 * 4 2 1 20 19 H 1.08996 * 109.47018 * 119.99637 * 4 2 1 21 20 H 1.09001 * 109.47122 * 59.99557 * 5 4 2 22 21 H 1.09009 * 109.46743 * 299.99888 * 5 4 2 23 22 H 0.96996 * 119.99533 * 0.02562 * 6 5 4 24 23 H 0.97002 * 120.00215 * 5.68438 * 9 7 6 25 24 H 1.08001 * 118.86453 * 359.97305 * 11 10 9 26 25 H 1.07998 * 118.74507 * 179.97438 * 12 11 10 27 26 H 1.07991 * 119.82657 * 179.97438 * 13 12 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 1.8287 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 0.9786 -2.4681 -0.0005 6 7 1.7112 -3.7367 -0.0004 7 6 1.0373 -4.9039 0.0002 8 8 -0.1785 -4.9040 0.0003 9 7 1.7112 -6.0710 -0.0003 10 6 1.0204 -7.2735 -0.1189 11 6 -0.1887 -7.3018 -0.7222 12 6 -0.9255 -8.4849 -0.8670 13 6 -0.4811 -9.6738 -0.4167 14 6 0.8269 -9.7734 0.2608 15 6 1.6149 -8.5285 0.4131 16 7 2.7808 -8.6354 1.0281 17 7 1.3708 -10.8824 0.7466 18 1 2.5994 -1.3631 0.8894 19 1 2.5993 -1.3624 -0.8906 20 1 0.3515 -2.4101 -0.8902 21 1 0.3523 -2.4105 0.8899 22 1 2.6811 -3.7366 -0.0001 23 1 2.6777 -6.0731 0.0822 24 1 -0.6019 -6.3804 -1.1053 25 1 -1.8862 -8.4417 -1.3584 26 1 -1.0851 -10.5589 -0.5511 RHF calculation, no. of doubly occupied orbitals= 44 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 REAL300013458586.mol2 27 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 11:01:31 Heat of formation + Delta-G solvation = 12.339040 kcal Electronic energy + Delta-G solvation = -16840.905176 eV Core-core repulsion = 13650.999439 eV Total energy + Delta-G solvation = -3189.905736 eV No. of doubly occupied orbitals = 44 Molecular weight (most abundant/longest-lived isotopes) = 233.081 amu Computer time = 2.66 seconds Orbital eigenvalues (eV) -41.94474 -39.89792 -39.49700 -36.72024 -36.09099 -35.11711 -34.91998 -33.07118 -31.50925 -29.37754 -26.62678 -25.04422 -23.01978 -22.10981 -21.48600 -20.22091 -19.33648 -18.29832 -17.30654 -16.89058 -16.60058 -16.50467 -16.12310 -15.80040 -15.61980 -15.12439 -14.90328 -14.72101 -14.42579 -14.02711 -13.34207 -13.03167 -12.65226 -12.61857 -12.30459 -11.79937 -11.43114 -11.07658 -10.41391 -10.34564 -10.20553 -9.67212 -9.21747 -8.87374 -2.81840 -1.31677 0.50242 0.96886 1.21426 1.82229 2.45658 2.61225 2.97517 3.00159 3.34168 3.54658 3.98367 4.11799 4.19673 4.24018 4.26814 4.54368 4.74334 4.78732 4.94290 5.04312 5.04471 5.20975 5.29278 5.34475 5.47288 5.69878 5.83809 6.71374 7.22381 7.98237 8.26714 Molecular weight = 233.08amu Principal moments of inertia in cm(-1) A = 0.059584 B = 0.005127 C = 0.004773 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 469.815336 B = 5460.243122 C = 5865.469158 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.728 6.728 2 C 0.469 3.531 3 O -0.745 6.745 4 C -0.171 4.171 5 C 0.176 3.824 6 N -0.718 5.718 7 C 0.704 3.296 8 O -0.588 6.588 9 N -0.655 5.655 10 C 0.217 3.783 11 C -0.151 4.151 12 C 0.019 3.981 13 C -0.117 4.117 14 C 0.200 3.800 15 C 0.152 3.848 16 N -0.460 5.460 17 N -0.300 5.300 18 H 0.091 0.909 19 H 0.095 0.905 20 H 0.057 0.943 21 H 0.049 0.951 22 H 0.415 0.585 23 H 0.422 0.578 24 H 0.161 0.839 25 H 0.201 0.799 26 H 0.205 0.795 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.059 -25.067 -4.738 25.594 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 -0.646 6.646 2 C 0.309 3.691 3 O -0.664 6.664 4 C -0.211 4.211 5 C 0.052 3.948 6 N -0.373 5.373 7 C 0.405 3.595 8 O -0.467 6.467 9 N -0.300 5.300 10 C 0.112 3.888 11 C -0.178 4.178 12 C -0.004 4.004 13 C -0.143 4.143 14 C -0.027 4.027 15 C -0.082 4.082 16 N -0.219 5.219 17 N -0.058 5.058 18 H 0.109 0.891 19 H 0.114 0.886 20 H 0.075 0.925 21 H 0.068 0.932 22 H 0.252 0.748 23 H 0.260 0.740 24 H 0.178 0.822 25 H 0.218 0.782 26 H 0.222 0.778 Dipole moment (debyes) X Y Z Total from point charges -1.275 -25.987 -3.433 26.243 hybrid contribution 0.811 0.615 0.036 1.019 sum -0.464 -25.371 -3.397 25.602 Atomic orbital electron populations 1.90612 1.19848 1.91593 1.62571 1.19171 0.86324 0.88456 0.75187 1.90605 1.74529 1.37370 1.63902 1.22348 0.99511 0.95056 1.04192 1.20623 0.93250 0.79308 1.01597 1.45074 1.10827 1.03659 1.77761 1.15821 0.85246 0.80393 0.78033 1.90896 1.12385 1.86098 1.57281 1.42284 1.11369 1.02196 1.74167 1.17747 0.94572 0.80496 0.96017 1.21293 0.94232 1.02020 1.00273 1.21371 0.99796 0.88758 0.90520 1.22268 0.83940 1.02289 1.05815 1.27579 0.92421 0.92818 0.89872 1.24509 0.93365 0.89081 1.01199 1.87860 1.06152 1.28480 0.99375 1.87974 1.08138 0.97254 1.12461 0.89061 0.88631 0.92480 0.93232 0.74840 0.74017 0.82181 0.78237 0.77834 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 137. 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 -0.73 -51.01 16.88 19.06 0.32 -50.69 15 2 C 0.47 29.99 8.05 71.24 0.57 30.57 15 3 O -0.74 -53.31 18.00 19.05 0.34 -52.97 15 4 C -0.17 -7.58 5.89 29.85 0.18 -7.40 15 5 C 0.18 7.00 4.96 86.38 0.43 7.43 15 6 N -0.72 -20.20 5.56 -478.54 -2.66 -22.86 15 7 C 0.70 19.83 8.33 179.06 1.49 21.32 15 8 O -0.59 -20.16 13.49 -3.97 -0.05 -20.21 15 9 N -0.65 -14.25 5.36 -312.15 -1.67 -15.93 15 10 C 0.22 4.48 6.64 40.07 0.27 4.74 15 11 C -0.15 -2.47 8.58 22.02 0.19 -2.28 15 12 C 0.02 0.14 9.83 21.91 0.22 0.35 15 13 C -0.12 -0.94 10.27 23.94 0.25 -0.70 15 14 C 0.20 3.71 7.36 44.12 0.32 4.03 15 15 C 0.15 3.48 7.33 44.51 0.33 3.80 15 16 N -0.46 -13.23 18.95 -42.73 -0.81 -14.04 15 17 N -0.30 -6.99 19.05 -43.27 -0.82 -7.82 15 18 H 0.09 3.60 8.14 -2.39 -0.02 3.58 15 19 H 0.10 3.70 8.14 -2.39 -0.02 3.68 15 20 H 0.06 2.47 8.10 -2.39 -0.02 2.45 15 21 H 0.05 2.21 8.10 -2.38 -0.02 2.19 15 22 H 0.41 8.66 8.49 -92.71 -0.79 7.87 15 23 H 0.42 7.60 8.77 -92.71 -0.81 6.79 15 24 H 0.16 3.25 5.60 -2.91 -0.02 3.23 15 25 H 0.20 -0.24 8.06 -2.91 -0.02 -0.27 15 26 H 0.20 0.09 8.06 -2.92 -0.02 0.07 15 Total: -1.00 -90.18 246.01 -2.86 -93.04 By element: Atomic # 1 Polarization: 31.33 SS G_CDS: -1.74 Total: 29.59 kcal Atomic # 6 Polarization: 57.64 SS G_CDS: 4.24 Total: 61.88 kcal Atomic # 7 Polarization: -54.67 SS G_CDS: -5.97 Total: -60.64 kcal Atomic # 8 Polarization: -124.48 SS G_CDS: 0.61 Total: -123.87 kcal Total: -90.18 -2.86 -93.04 kcal The number of atoms in the molecule is 26 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300013458586.mol2 27 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 105.376 kcal (2) G-P(sol) polarization free energy of solvation -90.175 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 15.201 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.862 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -93.037 kcal (6) G-S(sol) free energy of system = (1) + (5) 12.339 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.66 seconds