Wall clock time and date at job start Fri Jan 17 2020 00:04:46 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 1.21920 * 1 3 3 O 1.21927 * 119.99905 * 2 1 4 4 C 1.50699 * 120.00139 * 180.02562 * 2 1 3 5 5 N 1.46499 * 109.47263 * 359.97438 * 4 2 1 6 6 N 1.39865 * 125.46501 * 270.02753 * 5 4 2 7 7 C 1.30223 * 110.10573 * 179.97438 * 6 5 4 8 8 C 1.45976 * 107.80346 * 0.02562 * 7 6 5 9 9 C 1.39961 * 133.85263 * 179.97438 * 8 7 6 10 10 C 1.36327 * 119.87864 * 179.97438 * 9 8 7 11 11 C 1.39589 * 120.56408 * 0.03084 * 10 9 8 12 12 N 1.39666 * 119.75101 * 180.02562 * 11 10 9 13 13 C 1.46496 * 119.99743 * 359.97438 * 12 11 10 14 14 C 1.50694 * 109.47240 * 179.97438 * 13 12 11 15 15 C 1.37956 * 120.06632 * 259.72899 * 14 13 12 16 16 C 1.38388 * 120.12333 * 179.72154 * 15 14 13 17 17 C 1.38356 * 120.24260 * 0.54646 * 16 15 14 18 18 C 1.37989 * 120.12257 * 359.72909 * 17 16 15 19 19 C 1.39366 * 119.87771 * 0.02562 * 18 17 16 20 Xx 1.57003 * 120.12418 * 180.02562 * 19 18 17 21 20 O 1.41998 * 120.00190 * 179.97438 * 20 19 18 22 21 O 1.42003 * 119.99672 * 359.97438 * 20 19 18 23 22 C 1.38297 * 120.49913 * 359.97438 * 11 10 9 24 23 C 1.37082 * 125.46851 * 89.99751 * 5 4 2 25 24 H 1.09007 * 109.47004 * 240.00087 * 4 2 1 26 25 H 1.08993 * 109.47417 * 120.00147 * 4 2 1 27 26 H 1.07997 * 126.10144 * 180.25910 * 7 6 5 28 27 H 1.07998 * 120.06013 * 359.97438 * 9 8 7 29 28 H 1.08001 * 119.71748 * 180.02562 * 10 9 8 30 29 H 0.96991 * 120.00023 * 179.97438 * 12 11 10 31 30 H 1.09000 * 109.47711 * 299.99969 * 13 12 11 32 31 H 1.09002 * 109.47298 * 59.99660 * 13 12 11 33 32 H 1.08002 * 119.93546 * 359.97438 * 15 14 13 34 33 H 1.08002 * 119.88007 * 180.27599 * 16 15 14 35 34 H 1.08002 * 119.93624 * 179.74513 * 17 16 15 36 35 H 1.08006 * 120.06437 * 179.97438 * 18 17 16 37 36 H 0.96700 * 113.99600 * 180.02562 * 21 20 19 38 37 H 0.96697 * 113.99970 * 180.02562 * 22 20 19 39 38 H 1.08008 * 120.16040 * 179.97438 * 23 11 10 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 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 1.0208 -2.4186 -0.0005 6 7 0.4935 -3.0354 1.1388 7 6 -0.3229 -3.9895 0.7939 8 6 -0.3632 -4.0371 -0.6645 9 6 -1.0452 -4.8352 -1.5901 10 6 -0.8684 -4.6280 -2.9259 11 6 -0.0108 -3.6251 -3.3813 12 7 0.1572 -3.4273 -4.7536 13 6 -0.5648 -4.2710 -5.7091 14 6 -0.2112 -3.8552 -7.1137 15 6 -1.0712 -3.0521 -7.8339 16 6 -0.7450 -2.6648 -9.1218 17 6 0.4389 -3.0892 -9.6984 18 6 1.3039 -3.8973 -8.9892 19 6 0.9828 -4.2862 -7.6900 20 8 1.6336 -5.5993 -5.5538 21 8 3.1791 -5.6417 -7.4667 22 6 0.6729 -2.8253 -2.4838 23 6 0.5035 -3.0230 -1.1168 24 1 2.5994 -1.3632 0.8894 25 1 2.5994 -1.3624 -0.8905 26 1 -0.8749 -4.6289 1.4669 27 1 -1.7104 -5.6137 -1.2468 28 1 -1.3964 -5.2450 -3.6379 29 1 0.7519 -2.7313 -5.0740 30 1 -0.2850 -5.3135 -5.5572 31 1 -1.6379 -4.1570 -5.5560 32 1 -1.9989 -2.7218 -7.3903 33 1 -1.4191 -2.0324 -9.6805 34 1 0.6866 -2.7873 -10.7053 35 1 2.2276 -4.2284 -9.4404 36 1 2.2978 -6.1636 -5.1348 37 1 3.7158 -6.2031 -6.8907 38 1 1.3354 -2.0512 -2.8422 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300018415400.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:04:46 Heat of formation + Delta-G solvation = 90.732808 kcal Electronic energy + Delta-G solvation = -26910.463470 eV Core-core repulsion = 22761.291463 eV Total energy + Delta-G solvation = -4149.172007 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.125 amu Computer time = 1.48 seconds Orbital eigenvalues (eV) -42.37395 -40.98358 -39.85590 -39.30492 -36.40133 -35.15813 -34.36296 -33.21323 -32.26935 -31.88864 -31.56880 -31.40168 -29.76143 -28.20838 -26.89736 -24.30188 -23.76817 -22.97882 -22.38767 -22.08135 -20.38620 -18.85603 -18.36909 -17.99386 -17.16113 -17.07483 -16.94853 -16.59699 -16.28097 -15.87219 -15.73791 -15.55436 -15.29347 -15.20446 -14.82799 -14.60536 -14.51912 -14.44772 -14.20070 -14.08950 -13.48918 -13.42727 -13.23965 -12.86454 -12.60346 -12.23985 -11.80965 -11.43647 -10.91849 -10.60730 -10.59215 -10.55198 -10.48136 -10.41984 -10.03914 -9.87644 -9.55098 -8.87809 -8.42615 -6.26238 -2.46811 -0.54166 -0.29337 -0.00575 0.50753 1.31549 1.55597 1.82218 2.25966 2.68114 2.71223 2.79895 3.06977 3.41930 3.50566 3.62325 3.72404 3.77400 3.81498 3.88755 3.96279 4.00841 4.09170 4.13160 4.16858 4.27179 4.39853 4.54373 4.58035 4.62426 4.84219 4.88033 4.91407 4.95641 5.03569 5.20229 5.30305 5.34460 5.56885 5.82585 5.85677 6.00769 6.65904 6.81407 7.24349 7.71921 8.05929 Molecular weight = 313.12amu Principal moments of inertia in cm(-1) A = 0.014991 B = 0.003602 C = 0.003367 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1867.354253 B = 7770.968449 C = 8315.019509 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.710 6.710 2 C 0.467 3.533 3 O -0.731 6.731 4 C 0.085 3.915 5 N -0.387 5.387 6 N -0.280 5.280 7 C 0.079 3.921 8 C -0.194 4.194 9 C 0.010 3.990 10 C -0.186 4.186 11 C 0.248 3.752 12 N -0.565 5.565 13 C 0.147 3.853 14 C -0.120 4.120 15 C -0.039 4.039 16 C -0.088 4.088 17 C -0.042 4.042 18 C -0.139 4.139 19 C 0.313 3.687 20 O -0.798 6.798 21 O -0.993 6.993 22 C -0.190 4.190 23 C 0.131 3.869 24 H 0.106 0.894 25 H 0.109 0.891 26 H 0.249 0.751 27 H 0.188 0.812 28 H 0.174 0.826 29 H 0.411 0.589 30 H 0.118 0.882 31 H 0.171 0.829 32 H 0.218 0.782 33 H 0.212 0.788 34 H 0.203 0.797 35 H 0.147 0.853 36 H 0.291 0.709 37 H 0.267 0.733 38 H 0.117 0.883 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.097 -9.479 -18.950 27.226 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 -0.626 6.626 2 C 0.304 3.696 3 O -0.649 6.649 4 C -0.040 4.040 5 N -0.175 5.175 6 N -0.096 5.096 7 C -0.116 4.116 8 C -0.202 4.202 9 C -0.011 4.011 10 C -0.207 4.207 11 C 0.134 3.866 12 N -0.206 5.206 13 C 0.026 3.974 14 C -0.120 4.120 15 C -0.057 4.057 16 C -0.105 4.105 17 C -0.059 4.059 18 C -0.157 4.157 19 C 0.304 3.696 20 O -0.614 6.614 21 O -0.811 6.811 22 C -0.215 4.215 23 C 0.015 3.985 24 H 0.124 0.876 25 H 0.127 0.873 26 H 0.265 0.735 27 H 0.205 0.795 28 H 0.191 0.809 29 H 0.247 0.753 30 H 0.134 0.866 31 H 0.188 0.812 32 H 0.234 0.766 33 H 0.229 0.771 34 H 0.220 0.780 35 H 0.164 0.836 36 H 0.124 0.876 37 H 0.096 0.904 38 H 0.135 0.865 Dipole moment (debyes) X Y Z Total from point charges -17.553 -7.732 -19.003 27.000 hybrid contribution 3.079 -1.366 0.823 3.468 sum -14.473 -9.098 -18.180 24.955 Atomic orbital electron populations 1.90613 1.19208 1.91010 1.61781 1.19248 0.86685 0.87843 0.75777 1.90649 1.74395 1.35876 1.63956 1.22519 0.91089 0.85443 1.04911 1.47981 1.39095 1.28861 1.01529 1.76490 1.13244 1.09435 1.10407 1.25942 0.96533 0.95717 0.93439 1.20474 1.04081 1.01068 0.94616 1.20683 0.94413 0.95688 0.90303 1.20771 1.02847 0.99916 0.97173 1.17688 0.93208 0.93144 0.82519 1.45667 1.40396 1.31336 1.03228 1.21395 0.98583 0.95851 0.81600 1.20679 0.90159 1.01568 0.99639 1.22094 0.98493 0.91172 0.93901 1.22375 0.96262 0.97414 0.94424 1.21968 0.91049 0.91743 1.01181 1.22043 1.03974 0.99249 0.90435 1.28826 0.74943 0.83300 0.82522 1.93224 1.38070 1.69423 1.60716 1.93424 1.60692 1.71309 1.55709 1.19719 1.07121 1.04952 0.89674 1.18900 0.95921 0.94400 0.89327 0.87574 0.87270 0.73528 0.79529 0.80873 0.75305 0.86573 0.81225 0.76568 0.77132 0.77990 0.83598 0.87602 0.90423 0.86494 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 23. 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 -0.71 -50.46 17.33 19.05 0.33 -50.13 16 2 C 0.47 30.61 8.13 71.24 0.58 31.19 16 3 O -0.73 -52.44 18.00 19.03 0.34 -52.10 16 4 C 0.08 4.31 6.93 85.63 0.59 4.90 16 5 N -0.39 -18.08 3.14 -343.41 -1.08 -19.16 16 6 N -0.28 -11.91 12.40 -53.07 -0.66 -12.57 16 7 C 0.08 2.42 12.28 86.94 1.07 3.49 16 8 C -0.19 -6.02 6.36 -20.21 -0.13 -6.15 16 9 C 0.01 0.20 10.05 22.24 0.22 0.43 16 10 C -0.19 -3.71 9.23 22.15 0.20 -3.51 16 11 C 0.25 6.44 6.65 38.23 0.25 6.70 16 12 N -0.56 -11.84 4.94 -343.09 -1.70 -13.54 16 13 C 0.15 2.13 4.06 85.63 0.35 2.47 16 14 C -0.12 -1.57 5.28 -19.65 -0.10 -1.67 16 15 C -0.04 -0.02 9.66 22.24 0.21 0.19 16 16 C -0.09 0.20 10.04 22.33 0.22 0.42 16 17 C -0.04 -0.16 10.03 22.24 0.22 0.07 16 18 C -0.14 -2.60 9.75 22.48 0.22 -2.38 16 19 C 0.31 8.15 9.76 22.83 0.22 8.37 16 20 O -0.80 -36.26 13.35 -127.47 -1.70 -37.96 16 21 O -0.99 -59.57 17.25 -127.47 -2.20 -61.77 16 22 C -0.19 -6.69 9.84 22.50 0.22 -6.47 16 23 C 0.13 5.24 6.86 39.18 0.27 5.51 16 24 H 0.11 5.04 8.14 -2.38 -0.02 5.02 16 25 H 0.11 4.98 8.13 -2.39 -0.02 4.96 16 26 H 0.25 4.41 8.06 -2.91 -0.02 4.39 16 27 H 0.19 1.93 8.06 -2.91 -0.02 1.90 16 28 H 0.17 2.03 6.67 -2.91 -0.02 2.01 16 29 H 0.41 8.90 8.46 -92.72 -0.78 8.12 16 30 H 0.12 2.67 5.57 -2.39 -0.01 2.65 16 31 H 0.17 0.43 7.79 -2.39 -0.02 0.41 16 32 H 0.22 -1.80 8.03 -2.91 -0.02 -1.82 16 33 H 0.21 -2.40 8.06 -2.91 -0.02 -2.42 16 34 H 0.20 -0.78 8.06 -2.91 -0.02 -0.81 16 35 H 0.15 3.67 7.77 -2.91 -0.02 3.64 16 36 H 0.29 14.50 8.90 -74.06 -0.66 13.84 16 37 H 0.27 16.24 8.90 -74.06 -0.66 15.58 16 38 H 0.12 4.27 8.06 -2.91 -0.02 4.25 16 Total: -1.00 -137.54 339.97 -4.38 -141.93 By element: Atomic # 1 Polarization: 64.09 SS G_CDS: -2.36 Total: 61.73 kcal Atomic # 6 Polarization: 38.93 SS G_CDS: 4.63 Total: 43.56 kcal Atomic # 7 Polarization: -41.83 SS G_CDS: -3.43 Total: -45.26 kcal Atomic # 8 Polarization: -198.73 SS G_CDS: -3.23 Total: -201.95 kcal Total: -137.54 -4.38 -141.93 kcal The number of atoms in the molecule is 38 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. REAL300018415400.mol2 39 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 232.661 kcal (2) G-P(sol) polarization free energy of solvation -137.544 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 95.117 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.384 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -141.928 kcal (6) G-S(sol) free energy of system = (1) + (5) 90.733 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.48 seconds