Wall clock time and date at job start Mon Jan 13 2020 21:52:13 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 1.21924 * 1 3 3 O 1.21918 * 119.99983 * 2 1 4 4 C 1.50701 * 119.99981 * 180.02562 * 2 1 3 5 5 O 1.42902 * 109.47392 * 359.97438 * 4 2 1 6 6 C 1.35910 * 117.00104 * 180.02562 * 5 4 2 7 7 C 1.38813 * 119.98303 * 359.72905 * 6 5 4 8 8 C 1.38288 * 120.23890 * 179.76793 * 7 6 5 9 9 C 1.37962 * 120.20893 * 0.50472 * 8 7 6 10 10 C 1.39617 * 119.96207 * 359.74556 * 9 8 7 11 11 C 1.47829 * 120.11686 * 180.02562 * 10 9 8 12 12 O 1.21552 * 119.99677 * 179.97438 * 11 10 9 13 13 N 1.34775 * 119.99869 * 359.97438 * 11 10 9 14 14 C 1.39584 * 119.99901 * 174.71150 * 13 11 10 15 15 C 1.37871 * 119.65456 * 146.35360 * 14 13 11 16 16 C 1.40278 * 119.56676 * 179.97438 * 15 14 13 17 17 C 1.40775 * 120.96578 * 180.02562 * 16 15 14 18 18 C 1.35719 * 119.99263 * 180.02562 * 17 16 15 19 19 C 1.40477 * 120.84274 * 359.95081 * 18 17 16 20 Xx 1.57001 * 119.71781 * 180.02562 * 19 18 17 21 20 O 1.41996 * 120.00061 * 179.97438 * 20 19 18 22 21 O 1.41998 * 120.00026 * 359.96928 * 20 19 18 23 22 C 1.38433 * 120.56219 * 0.02562 * 19 18 17 24 23 C 1.40177 * 119.50431 * 0.02562 * 23 19 18 25 24 C 1.40761 * 120.98837 * 180.02562 * 24 23 19 26 25 C 1.35857 * 119.90609 * 179.73975 * 25 24 23 27 26 C 1.38490 * 119.98276 * 179.97438 * 6 5 4 28 27 H 1.08998 * 109.47291 * 119.99634 * 4 2 1 29 28 H 1.09005 * 109.46814 * 239.99817 * 4 2 1 30 29 H 1.07997 * 119.87855 * 0.02562 * 7 6 5 31 30 H 1.08003 * 119.89698 * 180.23191 * 8 7 6 32 31 H 1.07998 * 120.01760 * 179.72707 * 9 8 7 33 32 H 0.97000 * 119.99876 * 354.70327 * 13 11 10 34 33 H 1.08004 * 120.21135 * 0.02562 * 15 14 13 35 34 H 1.07998 * 120.00387 * 359.92357 * 17 16 15 36 35 H 1.07997 * 119.57842 * 179.97438 * 18 17 16 37 36 H 0.96696 * 114.00602 * 179.97438 * 21 20 19 38 37 H 0.96701 * 114.00354 * 179.97438 * 22 20 19 39 38 H 1.08003 * 120.25266 * 180.02562 * 23 19 18 40 39 H 1.08007 * 120.04345 * 359.95735 * 25 24 23 41 40 H 1.07998 * 119.55822 * 180.24439 * 26 25 24 42 41 H 1.08006 * 120.10221 * 359.95663 * 27 6 5 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 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0442 -2.3913 -0.0005 6 6 1.5637 -3.6472 -0.0004 7 6 2.9399 -3.8287 -0.0061 8 6 3.4742 -5.1041 -0.0013 9 6 2.6428 -6.2051 -0.0012 10 6 1.2573 -6.0325 -0.0006 11 6 0.3632 -7.2098 0.0000 12 8 -0.8427 -7.0570 0.0010 13 7 0.8851 -8.4523 -0.0004 14 6 0.0457 -9.5619 0.1117 15 6 0.3709 -10.7320 -0.5411 16 6 -0.4737 -11.8461 -0.4268 17 6 -0.1699 -13.0554 -1.0803 18 6 -1.0013 -14.1210 -0.9565 19 6 -2.1690 -14.0370 -0.1801 20 8 -4.2933 -15.2081 0.7291 21 8 -2.7829 -16.4940 -0.7249 22 6 -2.4955 -12.8622 0.4753 23 6 -1.6508 -11.7495 0.3597 24 6 -1.9523 -10.5397 1.0132 25 6 -1.1154 -9.4766 0.8903 26 6 0.7198 -4.7453 0.0002 27 1 2.5994 -1.3625 -0.8906 28 1 2.5994 -1.3632 0.8894 29 1 3.5957 -2.9706 -0.0102 30 1 4.5458 -5.2389 -0.0020 31 1 3.0634 -7.1998 -0.0018 32 1 1.8441 -8.5755 -0.0787 33 1 1.2705 -10.7905 -1.1360 34 1 0.7239 -13.1348 -1.6814 35 1 -0.7620 -15.0454 -1.4611 36 1 -4.8089 -16.0259 0.7459 37 1 -3.4223 -17.2065 -0.5880 38 1 -3.3943 -12.8033 1.0713 39 1 -2.8459 -10.4579 1.6142 40 1 -1.3501 -8.5524 1.3973 41 1 -0.3512 -4.6054 0.0014 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300009850698.mol2 42 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 21:52:13 Heat of formation + Delta-G solvation = -50.785322 kcal Electronic energy + Delta-G solvation = -30164.248784 eV Core-core repulsion = 25401.512866 eV Total energy + Delta-G solvation = -4762.735918 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 353.117 amu Computer time = 2.13 seconds Orbital eigenvalues (eV) -42.29581 -41.48053 -40.80112 -39.60255 -38.25169 -37.76897 -35.70448 -35.10040 -34.02609 -33.15836 -32.58656 -32.42697 -31.64928 -31.15449 -29.65889 -28.91510 -25.61433 -24.91670 -23.65029 -23.50661 -23.31613 -21.85129 -20.50030 -19.87566 -19.22332 -18.28462 -17.87638 -17.53801 -17.27697 -17.18811 -16.98598 -16.62748 -16.26218 -15.94393 -15.80319 -15.73668 -15.52785 -15.36299 -15.30766 -15.16272 -15.13213 -14.73633 -14.70610 -14.49910 -13.96927 -13.82614 -13.53238 -13.43241 -13.16259 -12.83657 -12.35667 -12.15269 -12.04002 -11.72985 -11.37066 -11.27300 -11.21684 -11.18218 -10.60003 -10.48083 -10.21942 -10.15413 -9.85752 -9.80206 -9.30690 -9.09313 -6.60296 -2.86249 -1.13068 -0.67862 -0.31871 0.37148 0.53832 1.26512 1.64682 1.73445 2.28381 2.60837 2.74641 2.79747 2.85811 3.09378 3.27534 3.39582 3.41150 3.63898 3.71369 3.87218 3.94438 3.98065 4.01412 4.09147 4.20044 4.24491 4.30583 4.36181 4.37302 4.45532 4.47335 4.58350 4.74429 4.83625 4.86055 4.94637 5.04912 5.13050 5.16092 5.18667 5.26790 5.35230 5.60675 5.65801 6.21734 6.39440 6.40654 6.57784 6.88437 7.72707 8.08831 Molecular weight = 353.12amu Principal moments of inertia in cm(-1) A = 0.027672 B = 0.001651 C = 0.001577 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1011.594282 B =16956.475928 C =17751.921997 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.474 3.526 3 O -0.722 6.722 4 C 0.022 3.978 5 O -0.324 6.324 6 C 0.090 3.910 7 C -0.187 4.187 8 C -0.071 4.071 9 C -0.104 4.104 10 C -0.108 4.108 11 C 0.570 3.430 12 O -0.547 6.547 13 N -0.647 5.647 14 C 0.171 3.829 15 C -0.109 4.109 16 C -0.033 4.033 17 C -0.008 4.008 18 C -0.121 4.121 19 C 0.320 3.680 20 O -0.757 6.757 21 O -0.734 6.734 22 C -0.079 4.079 23 C -0.035 4.035 24 C -0.075 4.075 25 C -0.112 4.112 26 C -0.119 4.119 27 H 0.090 0.910 28 H 0.090 0.910 29 H 0.139 0.861 30 H 0.179 0.821 31 H 0.185 0.815 32 H 0.437 0.563 33 H 0.196 0.804 34 H 0.230 0.770 35 H 0.183 0.817 36 H 0.331 0.669 37 H 0.334 0.666 38 H 0.174 0.826 39 H 0.155 0.845 40 H 0.130 0.870 41 H 0.113 0.887 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.397 -33.401 -1.636 35.665 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 -0.634 6.634 2 C 0.312 3.688 3 O -0.641 6.641 4 C -0.055 4.055 5 O -0.238 6.238 6 C 0.045 3.955 7 C -0.206 4.206 8 C -0.089 4.089 9 C -0.122 4.122 10 C -0.111 4.111 11 C 0.360 3.640 12 O -0.425 6.425 13 N -0.295 5.295 14 C 0.075 3.925 15 C -0.130 4.130 16 C -0.034 4.034 17 C -0.024 4.024 18 C -0.138 4.138 19 C 0.314 3.686 20 O -0.589 6.589 21 O -0.565 6.565 22 C -0.096 4.096 23 C -0.035 4.035 24 C -0.093 4.093 25 C -0.132 4.132 26 C -0.139 4.139 27 H 0.108 0.892 28 H 0.108 0.892 29 H 0.157 0.843 30 H 0.196 0.804 31 H 0.202 0.798 32 H 0.280 0.720 33 H 0.213 0.787 34 H 0.246 0.754 35 H 0.200 0.800 36 H 0.166 0.834 37 H 0.169 0.831 38 H 0.191 0.809 39 H 0.173 0.827 40 H 0.148 0.852 41 H 0.131 0.869 Dipole moment (debyes) X Y Z Total from point charges 12.104 -31.555 -1.739 33.842 hybrid contribution -1.923 -1.313 0.534 2.389 sum 10.181 -32.868 -1.204 34.430 Atomic orbital electron populations 1.90631 1.19930 1.91218 1.61584 1.18917 0.86511 0.87599 0.75819 1.90652 1.74358 1.34985 1.64120 1.23620 0.92866 0.86139 1.02908 1.86273 1.36686 1.12615 1.88185 1.19548 0.93753 0.84684 0.97558 1.21871 0.92541 1.01369 1.04859 1.21389 1.02311 0.89658 0.95530 1.21628 0.89848 1.01505 0.99230 1.19415 0.94873 0.90564 1.06265 1.18349 0.87330 0.83498 0.74845 1.90833 1.16595 1.86371 1.48653 1.43151 1.11893 1.02741 1.71691 1.17953 0.91866 0.87721 0.94933 1.21227 1.02414 0.89434 0.99891 1.18320 0.93339 0.95627 0.96099 1.21583 0.98298 0.85545 0.97022 1.21430 0.88772 1.03652 0.99955 1.28661 0.76898 0.57051 1.05951 1.93446 1.52959 1.32823 1.79641 1.93437 1.47424 1.37521 1.78151 1.21836 1.02474 0.86051 0.99278 1.17648 0.93919 0.90660 1.01320 1.20999 1.00280 0.89722 0.98319 1.21082 0.94666 0.99444 0.97963 1.20421 0.99707 0.90411 1.03364 0.89179 0.89226 0.84319 0.80375 0.79822 0.72047 0.78738 0.75411 0.80024 0.83436 0.83141 0.80867 0.82709 0.85249 0.86884 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -53.41 17.40 25.16 0.44 -52.97 16 2 C 0.47 31.49 8.13 71.24 0.58 32.07 16 3 O -0.72 -51.43 18.00 19.06 0.34 -51.09 16 4 C 0.02 1.05 5.30 71.24 0.38 1.43 16 5 O -0.32 -15.58 9.67 -73.56 -0.71 -16.29 16 6 C 0.09 3.17 6.68 22.47 0.15 3.32 16 7 C -0.19 -4.69 9.03 22.42 0.20 -4.48 16 8 C -0.07 -0.99 10.03 22.22 0.22 -0.76 16 9 C -0.10 -1.13 9.53 22.54 0.21 -0.92 16 10 C -0.11 -2.19 5.87 -20.10 -0.12 -2.30 16 11 C 0.57 10.42 7.49 86.78 0.65 11.07 16 12 O -0.55 -15.01 14.02 -3.88 -0.05 -15.07 16 13 N -0.65 -4.60 5.26 -306.19 -1.61 -6.21 16 14 C 0.17 1.28 6.25 38.26 0.24 1.52 16 15 C -0.11 -0.03 9.69 22.68 0.22 0.19 16 16 C -0.03 -0.09 5.74 -21.26 -0.12 -0.21 16 17 C -0.01 0.01 9.73 22.31 0.22 0.23 16 18 C -0.12 -0.80 9.65 22.23 0.21 -0.59 16 19 C 0.32 5.16 9.78 22.86 0.22 5.38 16 20 O -0.76 -26.30 17.19 -127.47 -2.19 -28.49 16 21 O -0.73 -23.78 17.20 -127.47 -2.19 -25.97 16 22 C -0.08 -0.98 9.49 22.79 0.22 -0.76 16 23 C -0.03 -0.29 5.74 -21.28 -0.12 -0.41 16 24 C -0.07 -0.73 9.74 22.33 0.22 -0.51 16 25 C -0.11 -1.38 8.54 22.16 0.19 -1.19 16 26 C -0.12 -3.77 9.53 22.63 0.22 -3.56 16 27 H 0.09 3.78 7.65 -2.39 -0.02 3.76 16 28 H 0.09 3.76 7.67 -2.38 -0.02 3.75 16 29 H 0.14 3.33 6.28 -2.91 -0.02 3.31 16 30 H 0.18 0.90 8.06 -2.91 -0.02 0.88 16 31 H 0.18 -0.25 6.41 -2.91 -0.02 -0.27 16 32 H 0.44 -0.91 6.86 -92.71 -0.64 -1.55 16 33 H 0.20 -1.72 8.06 -2.91 -0.02 -1.74 16 34 H 0.23 -2.69 8.06 -2.91 -0.02 -2.72 16 35 H 0.18 1.16 7.73 -2.91 -0.02 1.14 16 36 H 0.33 10.08 8.90 -74.06 -0.66 9.42 16 37 H 0.33 9.51 8.90 -74.06 -0.66 8.85 16 38 H 0.17 2.42 7.73 -2.91 -0.02 2.40 16 39 H 0.16 1.15 8.06 -2.91 -0.02 1.12 16 40 H 0.13 2.23 6.40 -2.91 -0.02 2.21 16 41 H 0.11 4.18 7.65 -2.91 -0.02 4.15 16 Total: -1.00 -117.69 369.10 -4.20 -121.89 By element: Atomic # 1 Polarization: 36.91 SS G_CDS: -2.21 Total: 34.71 kcal Atomic # 6 Polarization: 35.51 SS G_CDS: 3.99 Total: 39.50 kcal Atomic # 7 Polarization: -4.60 SS G_CDS: -1.61 Total: -6.21 kcal Atomic # 8 Polarization: -185.52 SS G_CDS: -4.37 Total: -189.89 kcal Total: -117.69 -4.20 -121.89 kcal The number of atoms in the molecule is 41 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. REAL300009850698.mol2 42 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 71.106 kcal (2) G-P(sol) polarization free energy of solvation -117.693 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -46.587 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.199 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.891 kcal (6) G-S(sol) free energy of system = (1) + (5) -50.785 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.13 seconds