Wall clock time and date at job start Mon Jan 13 2020 22:44:02 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 1.22211 * 1 3 3 O 1.22218 * 120.00600 * 2 1 4 4 C 1.48171 * 120.00057 * 180.02562 * 2 1 3 5 5 C 1.39307 * 119.58357 * 179.97438 * 4 2 1 6 6 C 1.38567 * 119.18008 * 179.74681 * 5 4 2 7 7 C 1.39769 * 118.35594 * 0.51712 * 6 5 4 8 8 C 1.48064 * 120.45693 * 179.76101 * 7 6 5 9 9 O 1.21521 * 120.00096 * 187.41919 * 8 7 6 10 10 N 1.34780 * 119.99944 * 7.41728 * 8 7 6 11 11 C 1.47125 * 125.59283 * 355.01552 * 10 8 7 12 12 C 1.54582 * 107.36148 * 179.11247 * 11 10 8 13 13 C 1.53750 * 102.74685 * 339.15518 * 12 11 10 14 14 C 1.52312 * 116.26048 * 162.66053 * 13 12 11 15 15 C 1.54050 * 86.61313 * 94.19154 * 14 13 12 16 16 C 1.53004 * 113.56445 * 138.94425 * 15 14 13 17 Xx 1.57002 * 109.46901 * 176.38354 * 16 15 14 18 17 O 1.42000 * 119.99782 * 270.00060 * 17 16 15 19 18 O 1.42000 * 120.00154 * 90.00435 * 17 16 15 20 19 C 1.52476 * 116.18690 * 264.98503 * 13 12 11 21 20 C 1.47707 * 125.58936 * 175.06860 * 10 8 7 22 21 C 1.39814 * 119.08513 * 359.48640 * 7 6 5 23 22 N 1.31341 * 120.73754 * 0.26901 * 22 7 6 24 23 H 1.07997 * 120.40867 * 359.97438 * 5 4 2 25 24 H 1.07998 * 120.81992 * 180.25165 * 6 5 4 26 25 H 1.09005 * 109.86536 * 59.66437 * 11 10 8 27 26 H 1.08999 * 109.86679 * 298.55947 * 11 10 8 28 27 H 1.08999 * 110.75285 * 220.83917 * 12 11 10 29 28 H 1.08995 * 110.91411 * 97.53931 * 12 11 10 30 29 H 1.08998 * 113.68980 * 339.75643 * 14 13 12 31 30 H 1.08998 * 113.77180 * 208.63680 * 14 13 12 32 31 H 1.08995 * 113.57001 * 269.62096 * 15 14 13 33 32 H 1.09000 * 109.46995 * 296.38160 * 16 15 14 34 33 H 1.09002 * 109.46878 * 56.38391 * 16 15 14 35 34 H 0.96703 * 113.99555 * 180.02562 * 18 17 16 36 35 H 0.96695 * 114.00233 * 180.02562 * 19 17 16 37 36 H 1.09001 * 113.68803 * 151.33449 * 20 13 12 38 37 H 1.09002 * 113.73435 * 20.14991 * 20 13 12 39 38 H 1.09002 * 110.39231 * 83.72256 * 21 10 8 40 39 H 1.08999 * 110.39643 * 321.31245 * 21 10 8 41 40 H 1.08007 * 119.63231 * 180.24990 * 22 7 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 1.2221 0.0000 0.0000 3 8 1.8333 1.0584 0.0000 4 6 1.9630 -1.2832 -0.0006 5 6 3.3560 -1.2730 -0.0011 6 6 4.0404 -2.4779 0.0037 7 6 3.2988 -3.6626 -0.0022 8 6 3.9824 -4.9760 -0.0027 9 8 3.3378 -5.9965 -0.1437 10 7 5.3197 -5.0397 0.1531 11 6 6.2289 -3.8855 0.2291 12 6 7.6587 -4.4372 0.4308 13 6 7.4029 -5.8482 0.9854 14 6 8.5726 -6.8213 0.9174 15 6 8.9034 -6.3818 2.3563 16 6 9.3229 -7.5370 3.2676 17 8 11.0698 -6.5956 4.9328 18 8 8.7439 -6.8394 5.6944 19 6 7.4214 -5.9881 2.5036 20 6 6.1128 -6.2798 0.2744 21 6 1.9025 -3.5904 -0.0017 22 7 1.2904 -2.4284 -0.0011 23 1 3.8959 -0.3377 -0.0015 24 1 5.1201 -2.5009 0.0075 25 1 5.9537 -3.2522 1.0726 26 1 6.1797 -3.3136 -0.6974 27 1 8.2079 -3.8322 1.1523 28 1 8.1942 -4.4861 -0.5172 29 1 9.3330 -6.5418 0.1882 30 1 8.2711 -7.8657 0.8368 31 1 9.5867 -5.5341 2.4069 32 1 8.4911 -8.2326 3.3788 33 1 10.1744 -8.0561 2.8276 34 1 11.2205 -6.2603 5.8272 35 1 9.0857 -6.4834 6.5259 36 1 6.7891 -6.7937 2.8769 37 1 7.2687 -5.0474 3.0328 38 1 6.3398 -6.6836 -0.7123 39 1 5.5771 -7.0163 0.8734 40 1 1.3207 -4.5004 -0.0021 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850848.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 22:44:02 Heat of formation + Delta-G solvation = 8.072040 kcal Electronic energy + Delta-G solvation = -26660.872632 eV Core-core repulsion = 22484.000706 eV Total energy + Delta-G solvation = -4176.871925 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.145 amu Computer time = 0.93 seconds Orbital eigenvalues (eV) -41.67140 -40.09048 -38.68039 -36.68924 -36.62540 -32.87196 -32.32750 -31.91488 -31.34303 -31.32286 -30.61421 -29.97159 -27.40737 -26.86892 -24.99165 -23.40849 -22.82087 -21.68026 -20.13461 -19.33350 -19.15134 -17.17136 -16.77255 -16.37194 -16.13352 -15.86510 -15.34545 -15.13932 -14.98526 -14.49162 -14.45214 -13.98030 -13.89067 -13.76035 -13.61336 -13.51386 -13.43585 -13.32079 -12.88400 -12.76716 -12.44738 -12.43976 -12.22681 -12.03084 -11.67962 -11.33773 -11.12121 -11.07199 -10.10568 -10.06888 -9.97623 -9.47772 -9.00495 -8.94587 -8.93786 -8.47768 -7.85207 -7.69801 -7.46621 -5.32736 -1.73827 0.98038 1.76520 2.60327 2.91666 3.04155 3.19073 3.32864 3.54839 3.66365 3.73443 3.99266 4.12120 4.22677 4.32653 4.56470 4.58587 4.62172 4.71300 4.78177 4.96536 5.02739 5.08003 5.13109 5.21885 5.22939 5.29723 5.35927 5.38587 5.44585 5.50347 5.53410 5.88201 5.90933 6.12880 6.28919 6.37721 6.58191 7.16857 7.22848 7.50487 7.68078 8.02698 8.60958 10.21771 10.69699 Molecular weight = 306.14amu Principal moments of inertia in cm(-1) A = 0.020128 B = 0.003060 C = 0.002910 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1390.778565 B = 9147.299071 C = 9620.238952 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.653 6.653 2 C 0.529 3.471 3 O -0.676 6.676 4 C 0.108 3.892 5 C -0.150 4.150 6 C -0.093 4.093 7 C -0.211 4.211 8 C 0.590 3.410 9 O -0.537 6.537 10 N -0.618 5.618 11 C 0.089 3.911 12 C -0.113 4.113 13 C -0.098 4.098 14 C -0.083 4.083 15 C -0.176 4.176 16 C 0.389 3.611 17 O -0.737 6.737 18 O -0.712 6.712 19 C -0.114 4.114 20 C 0.126 3.874 21 C 0.147 3.853 22 N -0.449 5.449 23 H 0.146 0.854 24 H 0.159 0.841 25 H 0.085 0.915 26 H 0.084 0.916 27 H 0.091 0.909 28 H 0.088 0.912 29 H 0.103 0.897 30 H 0.102 0.898 31 H 0.142 0.858 32 H 0.138 0.862 33 H 0.137 0.863 34 H 0.327 0.673 35 H 0.329 0.671 36 H 0.099 0.901 37 H 0.091 0.909 38 H 0.074 0.926 39 H 0.083 0.917 40 H 0.160 0.840 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.385 -19.766 -0.919 30.634 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 -0.565 6.565 2 C 0.361 3.639 3 O -0.591 6.591 4 C -0.030 4.030 5 C -0.170 4.170 6 C -0.118 4.118 7 C -0.216 4.216 8 C 0.381 3.619 9 O -0.414 6.414 10 N -0.352 5.352 11 C -0.033 4.033 12 C -0.151 4.151 13 C -0.098 4.098 14 C -0.121 4.121 15 C -0.194 4.194 16 C 0.346 3.654 17 O -0.567 6.567 18 O -0.543 6.543 19 C -0.151 4.151 20 C 0.003 3.997 21 C -0.015 4.015 22 N -0.159 5.159 23 H 0.164 0.836 24 H 0.176 0.824 25 H 0.103 0.897 26 H 0.102 0.898 27 H 0.110 0.890 28 H 0.107 0.893 29 H 0.122 0.878 30 H 0.121 0.879 31 H 0.160 0.840 32 H 0.156 0.844 33 H 0.155 0.845 34 H 0.161 0.839 35 H 0.164 0.836 36 H 0.118 0.882 37 H 0.110 0.890 38 H 0.092 0.908 39 H 0.101 0.899 40 H 0.177 0.823 Dipole moment (debyes) X Y Z Total from point charges 21.379 -20.402 -2.394 29.648 hybrid contribution 1.712 0.283 1.660 2.401 sum 23.091 -20.119 -0.734 30.635 Atomic orbital electron populations 1.90753 1.16766 1.89463 1.59480 1.16569 0.86117 0.83309 0.77884 1.90754 1.73982 1.31803 1.62610 1.25199 0.92557 0.97648 0.87636 1.22435 0.95840 0.98631 1.00077 1.22928 1.01869 0.91854 0.95173 1.20759 0.96181 0.92722 1.11975 1.17976 0.79615 0.88925 0.75379 1.90748 1.64345 1.36335 1.50014 1.48292 1.05653 1.07430 1.73864 1.22651 0.88620 0.89482 1.02559 1.22470 0.96397 0.93828 1.02388 1.21987 0.94830 0.96333 0.96681 1.22902 0.98129 1.00993 0.90032 1.24100 1.01053 1.01161 0.93041 1.31947 1.00212 0.90215 0.42996 1.93403 1.43397 1.89621 1.30284 1.93414 1.38307 1.89157 1.33409 1.23049 0.92683 1.04795 0.94552 1.21907 0.89534 0.87858 1.00353 1.23155 0.90039 0.96897 0.91383 1.68129 1.40048 0.97488 1.10270 0.83580 0.82445 0.89728 0.89784 0.89044 0.89342 0.87832 0.87926 0.84009 0.84420 0.84475 0.83885 0.83649 0.88245 0.88982 0.90772 0.89887 0.82301 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 -0.65 -23.74 17.78 -20.47 -0.36 -24.11 16 2 C 0.53 17.52 8.05 34.81 0.28 17.80 16 3 O -0.68 -23.29 17.21 -20.47 -0.35 -23.64 16 4 C 0.11 2.88 6.75 -82.97 -0.56 2.32 16 5 C -0.15 -3.17 9.62 -39.06 -0.38 -3.54 16 6 C -0.09 -1.52 8.68 -38.89 -0.34 -1.85 16 7 C -0.21 -3.67 5.89 -104.70 -0.62 -4.29 16 8 C 0.59 8.91 7.82 -12.23 -0.10 8.81 16 9 O -0.54 -9.49 16.71 5.35 0.09 -9.41 16 10 N -0.62 -6.34 3.34 -172.96 -0.58 -6.92 16 11 C 0.09 0.66 4.89 -2.87 -0.01 0.64 16 12 C -0.11 -0.41 6.19 -25.51 -0.16 -0.57 16 13 C -0.10 -0.31 0.93 -154.53 -0.14 -0.45 16 14 C -0.08 0.04 7.02 -26.53 -0.19 -0.15 16 15 C -0.18 -0.29 4.25 -89.57 -0.38 -0.67 16 16 C 0.39 0.84 8.98 37.16 0.33 1.17 16 17 O -0.74 -10.76 17.78 -57.73 -1.03 -11.79 16 18 O -0.71 -10.53 17.78 -57.73 -1.03 -11.55 16 19 C -0.11 -0.47 6.94 -26.45 -0.18 -0.65 16 20 C 0.13 0.82 6.29 -3.12 -0.02 0.80 16 21 C 0.15 3.01 10.76 -17.17 -0.18 2.83 16 22 N -0.45 -11.40 10.07 -9.50 -0.10 -11.49 16 23 H 0.15 2.97 7.62 -52.49 -0.40 2.57 16 24 H 0.16 1.80 2.91 -53.80 -0.16 1.65 16 25 H 0.08 0.67 6.67 -51.93 -0.35 0.33 16 26 H 0.08 0.60 6.80 -51.93 -0.35 0.25 16 27 H 0.09 0.27 8.06 -51.93 -0.42 -0.15 16 28 H 0.09 0.20 8.14 -51.93 -0.42 -0.22 16 29 H 0.10 -0.16 8.12 -51.93 -0.42 -0.58 16 30 H 0.10 -0.25 8.10 -51.93 -0.42 -0.67 16 31 H 0.14 0.37 8.14 -51.93 -0.42 -0.05 16 32 H 0.14 -0.10 7.88 -51.93 -0.41 -0.51 16 33 H 0.14 -0.21 8.14 -51.93 -0.42 -0.64 16 34 H 0.33 4.32 8.90 45.56 0.41 4.73 16 35 H 0.33 4.39 8.90 45.56 0.41 4.80 16 36 H 0.10 0.41 7.84 -51.93 -0.41 0.01 16 37 H 0.09 0.58 8.12 -51.93 -0.42 0.15 16 38 H 0.07 0.42 8.14 -51.93 -0.42 0.00 16 39 H 0.08 0.60 7.98 -51.93 -0.41 0.19 16 40 H 0.16 2.96 7.68 -52.48 -0.40 2.55 16 LS Contribution 341.90 15.07 5.15 5.15 Total: -1.00 -50.85 341.90 -6.30 -57.15 By element: Atomic # 1 Polarization: 19.85 SS G_CDS: -5.45 Total: 14.40 kcal Atomic # 6 Polarization: 24.85 SS G_CDS: -2.64 Total: 22.20 kcal Atomic # 7 Polarization: -17.74 SS G_CDS: -0.67 Total: -18.41 kcal Atomic # 8 Polarization: -77.81 SS G_CDS: -2.68 Total: -80.49 kcal Total LS contribution 5.15 Total: 5.15 kcal Total: -50.85 -6.30 -57.15 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. REAL300009850848.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 65.221 kcal (2) G-P(sol) polarization free energy of solvation -50.852 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 14.369 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.297 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.149 kcal (6) G-S(sol) free energy of system = (1) + (5) 8.072 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.93 seconds