Wall clock time and date at job start Tue Jan 14 2020 10:59:54 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 1.21921 * 1 3 3 O 1.21932 * 119.99730 * 2 1 4 4 C 1.50698 * 120.00444 * 179.97438 * 2 1 3 5 5 C 1.53299 * 109.50696 * 65.00220 * 4 2 1 6 6 N 1.47153 * 108.41293 * 172.26099 * 5 4 2 7 7 C 1.34775 * 120.98406 * 129.46321 * 6 5 4 8 8 O 1.21580 * 119.99726 * 354.65643 * 7 6 5 9 9 N 1.34779 * 120.00216 * 174.65154 * 7 6 5 10 10 C 1.39181 * 120.00001 * 185.55991 * 9 7 6 11 11 C 1.35164 * 120.01021 * 34.39438 * 10 9 7 12 12 C 1.40117 * 122.27894 * 179.84258 * 11 10 9 13 13 C 1.34675 * 122.50784 * 0.39124 * 12 11 10 14 14 C 1.47640 * 120.35251 * 359.83879 * 13 12 11 15 15 C 1.48115 * 117.49850 * 359.97438 * 14 13 12 16 16 N 1.32248 * 116.67683 * 179.97438 * 15 14 13 17 Xx 1.67116 * 100.49904 * 0.02562 * 16 15 14 18 17 N 1.32730 * 125.97444 * 179.97438 * 14 13 12 19 18 C 1.47172 * 118.02544 * 309.52760 * 6 5 4 20 19 C 1.53299 * 108.41282 * 50.47115 * 19 6 5 21 20 O 1.42961 * 109.55395 * 184.77227 * 4 2 1 22 21 H 1.08995 * 109.50898 * 304.90553 * 4 2 1 23 22 H 1.08999 * 109.68439 * 291.99846 * 5 4 2 24 23 H 1.08997 * 109.68485 * 52.52426 * 5 4 2 25 24 H 0.97005 * 119.99673 * 5.55978 * 9 7 6 26 25 H 1.07997 * 118.85953 * 0.02562 * 11 10 9 27 26 H 1.08000 * 118.74867 * 180.23294 * 12 11 10 28 27 H 1.07995 * 119.82594 * 179.85172 * 13 12 11 29 28 H 1.08989 * 109.64935 * 290.74900 * 19 6 5 30 29 H 1.08998 * 109.68113 * 170.21106 * 19 6 5 31 30 H 1.08996 * 109.50859 * 187.79326 * 20 19 6 32 31 H 1.09001 * 109.55161 * 67.66623 * 20 19 6 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 6 1.7000 -2.0543 -1.3087 6 7 2.5860 -3.2277 -1.3660 7 6 2.0964 -4.4544 -1.6345 8 8 0.8964 -4.6207 -1.7375 9 7 2.9369 -5.4966 -1.7888 10 6 2.4423 -6.7375 -2.1796 11 6 1.3963 -6.8103 -3.0325 12 6 0.8627 -8.0335 -3.4595 13 6 1.3485 -9.2192 -3.0450 14 6 2.4882 -9.2721 -2.1079 15 6 3.0611 -7.9836 -1.6546 16 7 4.0809 -8.0499 -0.8151 17 7 3.0532 -10.3734 -1.6289 18 6 4.0224 -3.0224 -1.1201 19 6 4.1820 -2.2259 0.1800 20 8 3.3746 -1.0480 0.1125 21 1 1.6457 -1.9138 0.8434 22 1 0.6596 -2.3782 -1.3365 23 1 1.9033 -1.3992 -2.1558 24 1 3.8865 -5.3818 -1.6276 25 1 0.9585 -5.8939 -3.3998 26 1 0.0283 -8.0252 -4.1452 27 1 0.9022 -10.1363 -3.4001 28 1 4.4600 -2.4649 -1.9481 29 1 4.5199 -3.9873 -1.0228 30 1 5.2271 -1.9441 0.3083 31 1 3.8636 -2.8377 1.0241 RHF calculation, no. of doubly occupied orbitals= 52 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 REAL300013458582.mol2 32 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 10:59:54 Heat of formation + Delta-G solvation = -7.326216 kcal Electronic energy + Delta-G solvation = -22746.529706 eV Core-core repulsion = 18953.325269 eV Total energy + Delta-G solvation = -3793.204437 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 275.096 amu Computer time = 3.65 seconds Orbital eigenvalues (eV) -42.27007 -40.64673 -39.61256 -38.80499 -36.46446 -36.12784 -35.13360 -34.95063 -33.08013 -32.35582 -29.93922 -28.77940 -26.67407 -25.74983 -24.21154 -22.48515 -22.14028 -20.60606 -20.57490 -19.64067 -18.31825 -17.60209 -17.41555 -16.97956 -16.67815 -16.62071 -16.48995 -16.09479 -15.64050 -15.37706 -15.03487 -14.93058 -14.86515 -14.48630 -14.27064 -14.05358 -13.40586 -13.13502 -13.03321 -12.68990 -12.52149 -11.96173 -11.84828 -11.55114 -11.21565 -11.11852 -10.48707 -10.37285 -9.94792 -9.60451 -9.23701 -8.97179 -2.83195 -1.34330 0.47661 0.91287 1.02800 1.69277 2.28075 2.39748 2.69705 2.74326 2.82167 3.31973 3.52952 3.69174 3.74621 3.83266 3.92180 4.06188 4.13856 4.18761 4.20475 4.46269 4.55076 4.57112 4.65504 4.72490 4.80915 4.96338 5.06427 5.17859 5.24732 5.37330 5.51040 5.77592 6.13576 6.42564 7.04154 7.81299 8.20273 Molecular weight = 275.10amu Principal moments of inertia in cm(-1) A = 0.033256 B = 0.004723 C = 0.004295 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 841.750988 B = 5927.383150 C = 6517.050875 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.721 6.721 2 C 0.488 3.512 3 O -0.711 6.711 4 C 0.032 3.968 5 C 0.136 3.864 6 N -0.619 5.619 7 C 0.711 3.289 8 O -0.587 6.587 9 N -0.656 5.656 10 C 0.202 3.798 11 C -0.113 4.113 12 C 0.003 3.997 13 C -0.100 4.100 14 C 0.194 3.806 15 C 0.157 3.843 16 N -0.446 5.446 17 N -0.317 5.317 18 C 0.074 3.926 19 C 0.030 3.970 20 O -0.377 6.377 21 H 0.058 0.942 22 H 0.093 0.907 23 H 0.075 0.925 24 H 0.419 0.581 25 H 0.154 0.846 26 H 0.203 0.797 27 H 0.206 0.794 28 H 0.102 0.898 29 H 0.118 0.882 30 H 0.140 0.860 31 H 0.051 0.949 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.850 -22.264 -12.065 25.783 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 -0.639 6.639 2 C 0.325 3.675 3 O -0.627 6.627 4 C -0.029 4.029 5 C 0.012 3.988 6 N -0.355 5.355 7 C 0.414 3.586 8 O -0.465 6.465 9 N -0.305 5.305 10 C 0.097 3.903 11 C -0.140 4.140 12 C -0.020 4.020 13 C -0.125 4.125 14 C -0.035 4.035 15 C -0.077 4.077 16 N -0.203 5.203 17 N -0.074 5.074 18 C -0.048 4.048 19 C -0.047 4.047 20 O -0.295 6.295 21 H 0.076 0.924 22 H 0.111 0.889 23 H 0.093 0.907 24 H 0.260 0.740 25 H 0.171 0.829 26 H 0.220 0.780 27 H 0.223 0.777 28 H 0.120 0.880 29 H 0.136 0.864 30 H 0.157 0.843 31 H 0.070 0.930 Dipole moment (debyes) X Y Z Total from point charges 5.796 -23.095 -10.537 26.039 hybrid contribution 0.088 0.372 0.343 0.513 sum 5.884 -22.724 -10.194 25.591 Atomic orbital electron populations 1.90654 1.18747 1.90763 1.63735 1.18585 0.85732 0.87424 0.75792 1.90611 1.74270 1.36173 1.61644 1.23310 0.83042 0.99178 0.97384 1.21626 0.95476 0.85013 0.96698 1.47367 1.09711 1.05325 1.73139 1.15662 0.84727 0.80305 0.77936 1.90944 1.13854 1.83195 1.58459 1.42396 1.11598 1.06036 1.70520 1.17632 0.98824 0.79077 0.94724 1.21068 0.95858 1.01627 0.95458 1.21360 0.97250 0.88765 0.94602 1.22372 0.88217 1.02352 0.99583 1.27443 0.90873 0.91663 0.93517 1.24891 0.95482 0.88182 0.99176 1.87851 1.04438 1.28065 0.99996 1.87980 1.19065 0.98993 1.01361 1.22696 0.79474 1.02802 0.99806 1.23353 0.97837 0.87308 0.96250 1.88156 1.16010 1.31043 1.94326 0.92444 0.88866 0.90679 0.73990 0.82862 0.77966 0.77691 0.87977 0.86389 0.84270 0.93029 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 71. 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 -0.72 -51.82 17.96 19.05 0.34 -51.48 16 2 C 0.49 32.50 7.41 71.24 0.53 33.02 16 3 O -0.71 -52.14 17.41 25.11 0.44 -51.70 16 4 C 0.03 1.63 3.27 29.95 0.10 1.72 16 5 C 0.14 5.70 5.90 86.36 0.51 6.21 16 6 N -0.62 -19.34 3.02 -835.30 -2.52 -21.87 16 7 C 0.71 20.89 8.00 179.05 1.43 22.32 16 8 O -0.59 -20.51 13.55 -3.97 -0.05 -20.57 16 9 N -0.66 -14.45 5.25 -312.14 -1.64 -16.09 16 10 C 0.20 4.03 6.47 40.07 0.26 4.29 16 11 C -0.11 -1.67 8.50 22.02 0.19 -1.49 16 12 C 0.00 0.02 9.83 21.91 0.22 0.24 16 13 C -0.10 -0.72 10.27 23.94 0.25 -0.47 16 14 C 0.19 3.52 7.36 44.12 0.32 3.85 16 15 C 0.16 3.53 7.34 44.51 0.33 3.86 16 16 N -0.45 -12.66 19.00 -42.74 -0.81 -13.47 16 17 N -0.32 -7.41 19.04 -43.28 -0.82 -8.23 16 18 C 0.07 1.73 6.57 86.35 0.57 2.30 16 19 C 0.03 0.86 6.99 72.08 0.50 1.37 16 20 O -0.38 -17.17 9.93 -130.09 -1.29 -18.46 16 21 H 0.06 2.87 8.14 -2.39 -0.02 2.85 16 22 H 0.09 4.22 7.06 -2.39 -0.02 4.20 16 23 H 0.07 3.17 8.14 -2.39 -0.02 3.15 16 24 H 0.42 7.60 6.38 -92.70 -0.59 7.00 16 25 H 0.15 2.67 6.31 -2.91 -0.02 2.65 16 26 H 0.20 -0.58 8.06 -2.91 -0.02 -0.61 16 27 H 0.21 -0.08 8.06 -2.91 -0.02 -0.10 16 28 H 0.10 2.11 8.14 -2.39 -0.02 2.09 16 29 H 0.12 1.80 5.78 -2.39 -0.01 1.79 16 30 H 0.14 3.02 8.14 -2.39 -0.02 3.00 16 31 H 0.05 1.47 8.14 -2.39 -0.02 1.46 16 Total: -1.00 -95.22 275.41 -1.95 -97.18 By element: Atomic # 1 Polarization: 28.26 SS G_CDS: -0.78 Total: 27.48 kcal Atomic # 6 Polarization: 72.01 SS G_CDS: 5.20 Total: 77.21 kcal Atomic # 7 Polarization: -53.86 SS G_CDS: -5.80 Total: -59.66 kcal Atomic # 8 Polarization: -141.64 SS G_CDS: -0.57 Total: -142.21 kcal Total: -95.22 -1.95 -97.18 kcal The number of atoms in the molecule is 31 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. REAL300013458582.mol2 32 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 89.850 kcal (2) G-P(sol) polarization free energy of solvation -95.224 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -5.374 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.952 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.177 kcal (6) G-S(sol) free energy of system = (1) + (5) -7.326 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.65 seconds