Wall clock time and date at job start Mon Jan 13 2020 20:57:00 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21925 * 1 3 3 O 1.21925 * 120.00096 * 2 1 4 4 C 1.50701 * 119.99671 * 180.02562 * 2 1 3 5 5 C 1.54139 * 110.68424 * 115.75919 * 4 2 1 6 6 C 1.51200 * 103.98036 * 241.74910 * 5 4 2 7 7 C 1.46290 * 125.28468 * 179.75461 * 6 5 4 8 8 O 1.21716 * 119.99561 * 359.97438 * 7 6 5 9 9 N 1.34777 * 120.00213 * 179.97438 * 7 6 5 10 10 C 1.47026 * 125.64669 * 359.69459 * 9 7 6 11 11 C 1.54332 * 107.26593 * 178.84603 * 10 9 7 12 12 C 1.55158 * 103.01794 * 338.14106 * 11 10 9 13 Xx 1.57003 * 111.00185 * 153.37978 * 12 11 10 14 13 O 1.42005 * 120.00120 * 246.35048 * 13 12 11 15 14 O 1.42000 * 120.00368 * 66.34959 * 13 12 11 16 15 C 1.47421 * 125.64754 * 179.97438 * 9 7 6 17 16 N 1.29436 * 109.43675 * 359.77092 * 6 5 4 18 17 N 1.39334 * 113.99350 * 0.02562 * 17 6 5 19 18 C 1.39604 * 125.54363 * 179.97438 * 18 17 6 20 19 C 1.38968 * 120.07934 * 0.02562 * 19 18 17 21 20 C 1.38080 * 119.92211 * 180.02562 * 20 19 18 22 21 C 1.38305 * 120.07907 * 0.02562 * 21 20 19 23 22 C 1.38301 * 120.15789 * 0.26016 * 22 21 20 24 23 C 1.38084 * 120.07873 * 359.48348 * 23 22 21 25 24 H 1.09003 * 110.63784 * 238.56843 * 4 2 1 26 25 H 1.08994 * 110.72047 * 123.03205 * 5 4 2 27 26 H 1.09004 * 110.33502 * 0.27395 * 5 4 2 28 27 H 1.08998 * 109.88035 * 298.39230 * 10 9 7 29 28 H 1.09000 * 109.88204 * 59.55745 * 10 9 7 30 29 H 1.08995 * 110.85312 * 219.67122 * 11 10 9 31 30 H 1.09003 * 110.66535 * 96.52060 * 11 10 9 32 31 H 1.08993 * 111.00554 * 277.22958 * 12 11 10 33 32 H 0.96694 * 114.00153 * 180.02562 * 14 13 12 34 33 H 0.96692 * 114.00083 * 179.97438 * 15 13 12 35 34 H 1.08999 * 110.37055 * 322.93242 * 16 9 7 36 35 H 1.09005 * 110.36117 * 85.15036 * 16 9 7 37 36 H 1.08003 * 120.03565 * 0.02562 * 20 19 18 38 37 H 1.08001 * 119.96174 * 179.97438 * 21 20 19 39 38 H 1.08002 * 119.91726 * 179.97438 * 22 21 20 40 39 H 1.07998 * 119.95766 * 179.74788 * 23 22 21 41 40 H 1.07997 * 120.03668 * 180.23552 * 24 23 22 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 2.7876 -1.4628 -1.2994 6 6 2.2052 -2.6979 -1.9485 7 6 2.6414 -3.2683 -3.2230 8 8 3.5424 -2.7412 -3.8489 9 7 2.0456 -4.3773 -3.7041 10 6 0.9547 -5.1158 -3.0512 11 6 0.5774 -6.2904 -3.9786 12 6 1.0984 -5.8235 -5.3635 13 8 2.7811 -7.3051 -6.6614 14 8 0.3981 -7.9101 -6.7299 15 6 2.3837 -5.0542 -4.9694 16 7 1.2604 -3.1721 -1.2016 17 7 1.0386 -2.4413 -0.0362 18 6 0.0820 -2.7361 0.9369 19 6 -0.7484 -3.8401 0.7855 20 6 -1.6938 -4.1283 1.7497 21 6 -1.8153 -3.3195 2.8650 22 6 -0.9946 -2.2166 3.0162 23 6 -0.0434 -1.9253 2.0585 24 1 2.6255 -1.3723 0.8698 25 1 3.8442 -1.6105 -1.0762 26 1 2.6495 -0.5926 -1.9412 27 1 1.2899 -5.4957 -2.0862 28 1 0.0934 -4.4616 -2.9156 29 1 -0.5026 -6.4351 -4.0016 30 1 1.0810 -7.2049 -3.6653 31 1 0.3806 -5.1619 -5.8482 32 1 2.8903 -8.0822 -7.2264 33 1 0.7032 -8.6374 -7.2892 34 1 2.6373 -4.3216 -5.7356 35 1 3.2115 -5.7473 -4.8193 36 1 -0.6543 -4.4718 -0.0855 37 1 -2.3397 -4.9859 1.6324 38 1 -2.5559 -3.5471 3.6174 39 1 -1.0950 -1.5849 3.8864 40 1 0.5996 -1.0660 2.1791 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009356166.mol2 41 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 20:57:00 Heat of formation + Delta-G solvation = 33.714283 kcal Electronic energy + Delta-G solvation = -29062.780996 eV Core-core repulsion = 24693.368950 eV Total energy + Delta-G solvation = -4369.412046 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 319.140 amu Computer time = 4.31 seconds Orbital eigenvalues (eV) -40.88632 -39.85740 -38.30447 -37.76966 -36.79368 -33.25584 -32.51438 -32.07684 -31.80580 -31.29523 -30.80725 -30.17363 -29.65132 -28.49494 -25.14524 -23.76948 -22.88422 -21.88721 -21.45652 -20.93807 -19.24349 -18.54468 -17.48139 -17.20808 -16.73764 -15.94531 -15.69074 -15.55451 -15.03577 -14.58030 -14.47153 -14.42497 -14.01299 -13.85857 -13.69773 -13.63427 -13.51859 -13.33490 -13.00790 -12.98141 -12.83036 -12.52684 -12.45227 -12.25625 -11.96416 -11.57691 -11.38406 -11.17056 -10.78771 -10.58750 -10.25176 -10.01784 -9.93697 -9.41706 -9.35256 -8.87357 -8.56349 -7.94001 -7.84492 -7.75520 -6.73084 -5.24846 -1.81162 0.97833 1.81083 2.04090 2.12687 2.73474 3.01473 3.06913 3.23201 3.66671 3.81357 4.17076 4.29306 4.41812 4.55355 4.80326 4.82885 5.02517 5.11568 5.17914 5.18628 5.26713 5.30987 5.38301 5.46127 5.52904 5.71727 5.77031 5.81901 6.02711 6.06036 6.18905 6.21203 6.40228 6.44260 6.67780 6.75686 6.86964 6.93984 7.15317 7.53133 7.57224 7.72329 7.75296 7.99710 10.16212 10.54774 Molecular weight = 319.14amu Principal moments of inertia in cm(-1) A = 0.014271 B = 0.004113 C = 0.003328 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1961.559965 B = 6806.667896 C = 8412.405806 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.665 6.665 2 C 0.493 3.507 3 O -0.682 6.682 4 C 0.035 3.965 5 C -0.077 4.077 6 C -0.012 4.012 7 C 0.633 3.367 8 O -0.508 6.508 9 N -0.616 5.616 10 C 0.111 3.889 11 C -0.174 4.174 12 C 0.376 3.624 13 O -0.711 6.711 14 O -0.713 6.713 15 C 0.069 3.931 16 N -0.172 5.172 17 N -0.418 5.418 18 C 0.243 3.757 19 C -0.169 4.169 20 C -0.094 4.094 21 C -0.168 4.168 22 C -0.087 4.087 23 C -0.130 4.130 24 H 0.088 0.912 25 H 0.094 0.906 26 H 0.102 0.898 27 H 0.107 0.893 28 H 0.103 0.897 29 H 0.128 0.872 30 H 0.132 0.868 31 H 0.178 0.822 32 H 0.328 0.672 33 H 0.327 0.673 34 H 0.124 0.876 35 H 0.124 0.876 36 H 0.122 0.878 37 H 0.118 0.882 38 H 0.115 0.885 39 H 0.121 0.879 40 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.001 -13.855 -0.866 14.026 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 -0.579 6.579 2 C 0.325 3.675 3 O -0.597 6.597 4 C -0.072 4.072 5 C -0.117 4.117 6 C -0.203 4.203 7 C 0.421 3.579 8 O -0.379 6.379 9 N -0.356 5.356 10 C -0.011 4.011 11 C -0.211 4.211 12 C 0.349 3.651 13 O -0.541 6.541 14 O -0.543 6.543 15 C -0.052 4.052 16 N 0.011 4.989 17 N -0.219 5.219 18 C 0.146 3.854 19 C -0.190 4.190 20 C -0.113 4.113 21 C -0.187 4.187 22 C -0.106 4.106 23 C -0.152 4.152 24 H 0.106 0.894 25 H 0.113 0.887 26 H 0.120 0.880 27 H 0.125 0.875 28 H 0.121 0.879 29 H 0.147 0.853 30 H 0.150 0.850 31 H 0.195 0.805 32 H 0.163 0.837 33 H 0.162 0.838 34 H 0.142 0.858 35 H 0.142 0.858 36 H 0.140 0.860 37 H 0.136 0.864 38 H 0.133 0.867 39 H 0.139 0.861 40 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges -2.642 -12.543 -0.131 12.819 hybrid contribution 1.063 -1.080 -1.081 1.861 sum -1.579 -13.624 -1.212 13.768 Atomic orbital electron populations 1.90726 1.16804 1.89518 1.60836 1.18137 0.86697 0.85213 0.77484 1.90720 1.73963 1.32487 1.62499 1.24157 0.92187 0.92732 0.98079 1.21591 1.00087 0.95350 0.94696 1.23863 0.99848 1.00341 0.96203 1.16200 0.81029 0.77698 0.82971 1.90911 1.28847 1.59619 1.58501 1.48243 1.38569 1.27633 1.21135 1.22468 0.91429 0.90887 0.96346 1.23975 1.05881 1.01709 0.89508 1.33138 0.94444 0.57783 0.79688 1.93436 1.39006 1.48176 1.73441 1.93461 1.37417 1.49872 1.73556 1.22795 0.97225 0.97264 0.87966 1.74328 1.11640 1.18107 0.94802 1.48106 1.34451 1.23989 1.15368 1.17193 0.87877 0.93883 0.86481 1.20577 0.98569 0.98619 1.01257 1.20773 0.97433 0.99217 0.93878 1.20899 1.01597 0.97128 0.99094 1.20834 0.94750 0.96705 0.98286 1.20716 1.01548 0.99411 0.93553 0.89374 0.88726 0.88000 0.87514 0.87865 0.85333 0.85018 0.80480 0.83727 0.83843 0.85760 0.85837 0.86008 0.86368 0.86667 0.86124 0.85847 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 52. 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 -0.67 -21.38 15.49 -20.23 -0.31 -21.70 16 2 C 0.49 14.58 6.04 36.01 0.22 14.80 16 3 O -0.68 -22.46 17.97 -20.23 -0.36 -22.83 16 4 C 0.04 0.80 3.28 -68.15 -0.22 0.58 16 5 C -0.08 -1.53 6.38 -27.04 -0.17 -1.70 16 6 C -0.01 -0.21 7.15 -80.12 -0.57 -0.78 16 7 C 0.63 9.28 7.81 -13.02 -0.10 9.18 16 8 O -0.51 -8.76 17.17 5.17 0.09 -8.68 16 9 N -0.62 -6.32 3.33 -172.21 -0.57 -6.89 16 10 C 0.11 0.83 5.51 -3.06 -0.02 0.81 16 11 C -0.17 -0.92 6.95 -24.89 -0.17 -1.09 16 12 C 0.38 2.71 6.78 -24.59 -0.17 2.54 16 13 O -0.71 -11.09 16.52 -57.73 -0.95 -12.04 16 14 O -0.71 -11.13 17.78 -57.73 -1.03 -12.16 16 15 C 0.07 0.60 6.15 -2.54 -0.02 0.58 16 16 N -0.17 -2.95 8.62 34.93 0.30 -2.65 16 17 N -0.42 -8.62 3.61 -52.29 -0.19 -8.81 16 18 C 0.24 4.81 6.08 -83.78 -0.51 4.30 16 19 C -0.17 -2.73 9.64 -39.37 -0.38 -3.11 16 20 C -0.09 -1.32 10.04 -39.61 -0.40 -1.72 16 21 C -0.17 -2.40 10.04 -39.53 -0.40 -2.80 16 22 C -0.09 -1.43 10.04 -39.61 -0.40 -1.83 16 23 C -0.13 -2.62 8.19 -39.37 -0.32 -2.94 16 24 H 0.09 1.89 8.14 -51.93 -0.42 1.47 16 25 H 0.09 1.64 8.14 -51.93 -0.42 1.22 16 26 H 0.10 2.24 7.72 -51.93 -0.40 1.84 16 27 H 0.11 0.82 7.74 -51.93 -0.40 0.42 16 28 H 0.10 0.82 7.60 -51.93 -0.39 0.42 16 29 H 0.13 0.45 8.14 -51.93 -0.42 0.02 16 30 H 0.13 0.71 8.14 -51.93 -0.42 0.29 16 31 H 0.18 0.66 8.14 -51.93 -0.42 0.24 16 32 H 0.33 4.50 8.90 45.56 0.41 4.90 16 33 H 0.33 4.47 8.90 45.56 0.41 4.88 16 34 H 0.12 1.08 8.04 -51.93 -0.42 0.66 16 35 H 0.12 1.23 7.48 -51.93 -0.39 0.84 16 36 H 0.12 1.70 7.66 -52.48 -0.40 1.30 16 37 H 0.12 1.26 8.06 -52.49 -0.42 0.84 16 38 H 0.12 1.30 8.06 -52.49 -0.42 0.88 16 39 H 0.12 1.70 8.06 -52.49 -0.42 1.28 16 40 H 0.12 2.78 6.32 -52.49 -0.33 2.45 16 LS Contribution 345.81 15.07 5.21 5.21 Total: -1.00 -43.04 345.81 -6.75 -49.79 By element: Atomic # 1 Polarization: 29.24 SS G_CDS: -5.31 Total: 23.93 kcal Atomic # 6 Polarization: 20.45 SS G_CDS: -3.63 Total: 16.82 kcal Atomic # 7 Polarization: -17.89 SS G_CDS: -0.46 Total: -18.35 kcal Atomic # 8 Polarization: -74.84 SS G_CDS: -2.57 Total: -77.40 kcal Total LS contribution 5.21 Total: 5.21 kcal Total: -43.04 -6.75 -49.79 kcal The number of atoms in the molecule is 40 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. REAL300009356166.mol2 41 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 83.506 kcal (2) G-P(sol) polarization free energy of solvation -43.037 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 40.469 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.755 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.792 kcal (6) G-S(sol) free energy of system = (1) + (5) 33.714 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.31 seconds