Wall clock time and date at job start Mon Jan 13 2020 22:31:55 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 1.21915 * 1 3 3 O 1.21925 * 120.00453 * 2 1 4 4 C 1.50710 * 119.99974 * 180.02562 * 2 1 3 5 5 N 1.46493 * 109.46902 * 359.97438 * 4 2 1 6 6 C 1.34815 * 126.59256 * 125.33971 * 5 4 2 7 7 C 1.36600 * 106.84315 * 180.15155 * 6 5 4 8 8 C 1.47514 * 125.77588 * 179.83792 * 7 6 5 9 9 O 1.21600 * 119.99878 * 353.73527 * 8 7 6 10 10 N 1.34779 * 120.00353 * 174.00886 * 8 7 6 11 11 C 1.46876 * 120.46565 * 4.65025 * 10 8 7 12 12 C 1.52884 * 109.00766 * 235.44763 * 11 10 8 13 13 C 1.52759 * 109.16170 * 307.69088 * 12 11 10 14 14 C 1.53391 * 113.52778 * 188.80125 * 13 12 11 15 15 C 1.53845 * 86.98024 * 89.33625 * 14 13 12 16 16 C 1.53002 * 113.60607 * 139.72399 * 15 14 13 17 Xx 1.56996 * 109.47344 * 87.43525 * 16 15 14 18 17 O 1.41999 * 119.99692 * 0.02562 * 17 16 15 19 18 O 1.41999 * 120.00129 * 179.97438 * 17 16 15 20 19 C 1.53425 * 113.48322 * 286.64219 * 13 12 11 21 20 C 1.52754 * 113.00352 * 57.65551 * 13 12 11 22 21 C 1.46878 * 120.47333 * 184.92553 * 10 8 7 23 22 N 1.34403 * 108.45487 * 359.57987 * 7 6 5 24 23 N 1.28762 * 109.52397 * 0.26072 * 23 7 6 25 24 H 1.09002 * 109.46814 * 239.99408 * 4 2 1 26 25 H 1.08996 * 109.46995 * 119.99694 * 4 2 1 27 26 H 1.08006 * 126.58213 * 359.97438 * 6 5 4 28 27 H 1.08997 * 109.59346 * 355.27827 * 11 10 8 29 28 H 1.09009 * 109.58912 * 115.70762 * 11 10 8 30 29 H 1.09005 * 109.60547 * 187.72353 * 12 11 10 31 30 H 1.09001 * 109.39747 * 67.53459 * 12 11 10 32 31 H 1.09004 * 113.62985 * 203.85831 * 14 13 12 33 32 H 1.09000 * 113.63006 * 334.81323 * 14 13 12 34 33 H 1.09007 * 113.60457 * 270.59173 * 15 14 13 35 34 H 1.09003 * 109.47284 * 207.43935 * 16 15 14 36 35 H 1.09005 * 109.46859 * 327.43664 * 16 15 14 37 36 H 0.96711 * 113.99783 * 179.97438 * 18 17 16 38 37 H 0.96699 * 114.00069 * 180.02562 * 19 17 16 39 38 H 1.09001 * 113.63063 * 25.13490 * 20 13 12 40 39 H 1.08992 * 113.63085 * 156.09902 * 20 13 12 41 40 H 1.09002 * 109.53562 * 182.32475 * 21 13 12 42 41 H 1.09003 * 109.53455 * 62.10175 * 21 13 12 43 42 H 1.08993 * 109.58706 * 244.29033 * 22 10 8 44 43 H 1.08998 * 109.58557 * 4.72333 * 22 10 8 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 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 7 1.0207 -2.4186 -0.0005 6 6 0.9740 -3.4361 -0.8836 7 6 -0.0665 -4.2380 -0.5089 8 6 -0.4928 -5.4735 -1.1928 9 8 0.0251 -5.7959 -2.2448 10 7 -1.4602 -6.2423 -0.6547 11 6 -2.1676 -5.8092 0.5575 12 6 -2.0451 -6.8996 1.6220 13 6 -2.4900 -8.2341 1.0264 14 6 -2.6116 -9.3575 2.0637 15 6 -4.0685 -8.9050 2.2630 16 6 -5.0537 -10.0646 2.4234 17 8 -4.3508 -9.7919 4.9017 18 8 -5.9869 -11.5396 4.3376 19 6 -4.0082 -8.3414 0.8328 20 6 -1.6891 -8.6316 -0.2122 21 6 -1.8179 -7.5279 -1.2685 22 7 -0.6325 -3.7140 0.5917 23 7 -0.0133 -2.6343 0.9216 24 1 2.5994 -1.3632 0.8894 25 1 2.5993 -1.3625 -0.8906 26 1 1.6311 -3.5867 -1.7275 27 1 -1.7236 -4.8859 0.9295 28 1 -3.2202 -5.6440 0.3270 29 1 -2.6781 -6.6517 2.4741 30 1 -1.0072 -6.9734 1.9468 31 1 -2.5188 -10.3568 1.6384 32 1 -1.9842 -9.2103 2.9428 33 1 -4.1866 -8.1390 3.0295 34 1 -6.0402 -9.7534 2.0799 35 1 -4.7141 -10.9144 1.8312 36 1 -4.4667 -10.1173 5.8050 37 1 -5.9683 -11.7213 5.2872 38 1 -4.5037 -7.3768 0.7220 39 1 -4.3013 -9.0597 0.0673 40 1 -2.0787 -9.5673 -0.6133 41 1 -0.6404 -8.7580 0.0570 42 1 -2.8451 -7.4866 -1.6306 43 1 -1.1435 -7.7364 -2.0990 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850814.mol2 44 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 22:31:55 Heat of formation + Delta-G solvation = 53.859990 kcal Electronic energy + Delta-G solvation = -29842.466450 eV Core-core repulsion = 25353.879119 eV Total energy + Delta-G solvation = -4488.587330 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.166 amu Computer time = 2.84 seconds Orbital eigenvalues (eV) -41.84663 -41.24318 -39.18780 -37.40880 -36.26589 -33.89710 -32.56683 -32.29979 -31.80696 -31.51411 -31.23276 -30.38256 -28.32601 -27.57632 -26.66227 -24.59743 -23.71907 -22.46739 -22.05077 -21.05322 -20.05005 -18.88396 -18.09664 -16.98735 -16.39768 -16.30119 -15.82266 -15.76434 -15.37157 -15.05837 -15.02456 -14.49024 -14.43404 -14.26619 -14.08636 -13.86140 -13.80406 -13.75365 -13.45512 -13.16548 -13.14475 -12.81883 -12.50964 -12.49634 -12.03869 -11.87190 -11.82597 -11.58102 -11.41763 -11.17810 -10.87512 -10.56799 -10.16472 -10.07414 -9.98013 -9.87555 -9.64939 -8.93373 -8.86077 -8.61048 -8.00523 -7.87756 -7.50540 -5.24041 -1.60956 1.65304 2.08521 2.63625 3.00156 3.26903 3.38838 3.49146 3.55829 3.72589 3.87177 4.08409 4.22670 4.44138 4.53567 4.73899 4.77290 4.81897 4.85706 4.92854 5.01464 5.02941 5.08671 5.25836 5.28309 5.34197 5.39807 5.44406 5.50601 5.57599 5.62866 5.68307 5.76712 5.85857 5.87671 6.01454 6.03309 6.18790 6.39386 6.83733 6.94585 7.32807 7.58263 7.76712 8.13524 8.53062 10.11597 10.47340 Molecular weight = 324.17amu Principal moments of inertia in cm(-1) A = 0.020623 B = 0.002728 C = 0.002501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1357.368115 B =10261.919456 C =11190.809523 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.661 6.661 2 C 0.490 3.510 3 O -0.682 6.682 4 C 0.038 3.962 5 N -0.306 5.306 6 C 0.080 3.920 7 C -0.121 4.121 8 C 0.616 3.384 9 O -0.548 6.548 10 N -0.600 5.600 11 C 0.062 3.938 12 C -0.110 4.110 13 C -0.074 4.074 14 C -0.123 4.123 15 C -0.169 4.169 16 C 0.387 3.613 17 O -0.707 6.707 18 O -0.744 6.744 19 C -0.099 4.099 20 C -0.117 4.117 21 C 0.112 3.888 22 N -0.237 5.237 23 N -0.019 5.019 24 H 0.100 0.900 25 H 0.105 0.895 26 H 0.196 0.804 27 H 0.159 0.841 28 H 0.062 0.938 29 H 0.080 0.920 30 H 0.074 0.926 31 H 0.090 0.910 32 H 0.088 0.912 33 H 0.146 0.854 34 H 0.136 0.864 35 H 0.136 0.864 36 H 0.326 0.674 37 H 0.325 0.675 38 H 0.098 0.902 39 H 0.096 0.904 40 H 0.076 0.924 41 H 0.075 0.925 42 H 0.066 0.934 43 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.830 -23.701 -2.373 24.780 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 -0.574 6.574 2 C 0.322 3.678 3 O -0.597 6.597 4 C -0.085 4.085 5 N -0.089 5.089 6 C -0.079 4.079 7 C -0.260 4.260 8 C 0.404 3.596 9 O -0.425 6.425 10 N -0.332 5.332 11 C -0.062 4.062 12 C -0.148 4.148 13 C -0.074 4.074 14 C -0.160 4.160 15 C -0.187 4.187 16 C 0.344 3.656 17 O -0.537 6.537 18 O -0.575 6.575 19 C -0.136 4.136 20 C -0.155 4.155 21 C -0.010 4.010 22 N -0.109 5.109 23 N 0.001 4.999 24 H 0.118 0.882 25 H 0.123 0.877 26 H 0.213 0.787 27 H 0.175 0.825 28 H 0.080 0.920 29 H 0.098 0.902 30 H 0.093 0.907 31 H 0.109 0.891 32 H 0.106 0.894 33 H 0.164 0.836 34 H 0.154 0.846 35 H 0.154 0.846 36 H 0.160 0.840 37 H 0.159 0.841 38 H 0.117 0.883 39 H 0.114 0.886 40 H 0.095 0.905 41 H 0.093 0.907 42 H 0.084 0.916 43 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges -7.331 -22.454 -3.179 23.833 hybrid contribution 0.584 -1.162 0.890 1.576 sum -6.747 -23.616 -2.289 24.667 Atomic orbital electron populations 1.90754 1.16840 1.89360 1.60436 1.18083 0.86844 0.85161 0.77692 1.90744 1.73924 1.31950 1.63058 1.23892 0.91631 0.88865 1.04148 1.50253 1.22858 1.17165 1.18645 1.23251 0.99759 0.88347 0.96576 1.21044 1.02092 1.02159 1.00709 1.16872 0.78332 0.81222 0.83223 1.90755 1.56822 1.72743 1.22195 1.47733 1.36963 1.19978 1.28517 1.22931 0.97749 1.01789 0.83685 1.21657 1.02749 0.92165 0.98210 1.21551 0.93167 0.96585 0.96122 1.23207 0.94250 0.98472 1.00044 1.24060 0.96597 0.98524 0.99495 1.32018 1.02633 0.96630 0.34309 1.93462 1.72770 1.61364 1.26093 1.93416 1.74149 1.66418 1.23512 1.23352 0.98094 1.02079 0.90067 1.21873 1.01204 0.98031 0.94371 1.21551 1.01171 0.82267 0.96036 1.73729 1.21445 1.04296 1.11434 1.82127 0.96713 1.09227 1.11858 0.88151 0.87703 0.78690 0.82468 0.91983 0.90153 0.90684 0.89123 0.89365 0.83645 0.84633 0.84633 0.83984 0.84075 0.88307 0.88555 0.90500 0.90674 0.91588 0.88783 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.66 -22.20 16.62 -20.22 -0.34 -22.54 16 2 C 0.49 14.80 8.09 36.01 0.29 15.09 16 3 O -0.68 -22.69 18.00 -20.23 -0.36 -23.05 16 4 C 0.04 0.83 7.10 -5.19 -0.04 0.79 16 5 N -0.31 -6.46 3.41 -62.24 -0.21 -6.68 16 6 C 0.08 1.41 11.28 -16.83 -0.19 1.22 16 7 C -0.12 -2.13 6.77 -83.55 -0.57 -2.70 16 8 C 0.62 9.64 7.68 -12.48 -0.10 9.54 16 9 O -0.55 -9.51 16.28 5.28 0.09 -9.43 16 10 N -0.60 -7.12 2.95 -174.19 -0.51 -7.63 16 11 C 0.06 0.66 6.16 -3.90 -0.02 0.64 16 12 C -0.11 -0.89 5.18 -26.91 -0.14 -1.03 16 13 C -0.07 -0.38 0.76 -154.34 -0.12 -0.50 16 14 C -0.12 -0.58 6.78 -26.09 -0.18 -0.76 16 15 C -0.17 -0.63 2.96 -89.74 -0.27 -0.90 16 16 C 0.39 1.27 9.53 37.16 0.35 1.63 16 17 O -0.71 -10.35 16.53 -57.73 -0.95 -11.30 16 18 O -0.74 -11.68 17.78 -57.73 -1.03 -12.70 16 19 C -0.10 -0.23 6.41 -26.07 -0.17 -0.39 16 20 C -0.12 -0.66 5.25 -26.69 -0.14 -0.80 16 21 C 0.11 0.94 6.29 -3.67 -0.02 0.92 16 22 N -0.24 -4.51 8.62 32.84 0.28 -4.23 16 23 N -0.02 -0.42 12.88 60.35 0.78 0.36 16 24 H 0.10 1.97 8.14 -51.93 -0.42 1.54 16 25 H 0.10 1.90 8.08 -51.93 -0.42 1.48 16 26 H 0.20 2.73 8.06 -52.48 -0.42 2.31 16 27 H 0.16 2.23 3.54 -137.11 -0.49 1.74 16 28 H 0.06 0.58 7.41 -51.92 -0.38 0.20 16 29 H 0.08 0.60 7.30 -51.93 -0.38 0.22 16 30 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 31 H 0.09 0.27 7.85 -51.93 -0.41 -0.13 16 32 H 0.09 0.63 8.09 -51.93 -0.42 0.21 16 33 H 0.15 0.88 7.19 -51.92 -0.37 0.51 16 34 H 0.14 -0.03 8.14 -51.93 -0.42 -0.46 16 35 H 0.14 -0.02 7.84 -51.93 -0.41 -0.43 16 36 H 0.33 4.40 8.90 45.56 0.41 4.80 16 37 H 0.33 4.56 8.90 45.56 0.41 4.97 16 38 H 0.10 0.26 7.33 -51.93 -0.38 -0.12 16 39 H 0.10 -0.03 8.03 -51.93 -0.42 -0.45 16 40 H 0.08 0.24 8.12 -51.93 -0.42 -0.18 16 41 H 0.07 0.54 8.14 -51.93 -0.42 0.12 16 42 H 0.07 0.44 8.05 -51.93 -0.42 0.02 16 43 H 0.09 0.92 7.00 -51.93 -0.36 0.56 16 LS Contribution 357.61 15.07 5.39 5.39 Total: -1.00 -47.09 357.61 -4.75 -51.84 By element: Atomic # 1 Polarization: 23.80 SS G_CDS: -6.58 Total: 17.21 kcal Atomic # 6 Polarization: 24.05 SS G_CDS: -1.30 Total: 22.76 kcal Atomic # 7 Polarization: -18.51 SS G_CDS: 0.33 Total: -18.18 kcal Atomic # 8 Polarization: -76.43 SS G_CDS: -2.60 Total: -79.02 kcal Total LS contribution 5.39 Total: 5.39 kcal Total: -47.09 -4.75 -51.84 kcal The number of atoms in the molecule is 43 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. REAL300009850814.mol2 44 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 105.697 kcal (2) G-P(sol) polarization free energy of solvation -47.088 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 58.609 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.749 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.837 kcal (6) G-S(sol) free energy of system = (1) + (5) 53.860 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.85 seconds