Wall clock time and date at job start Fri Jan 17 2020 00:22:50 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= 0 * 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 1.21927 * 1 3 3 O 1.21926 * 119.99502 * 2 1 4 4 C 1.50698 * 119.99893 * 179.97438 * 2 1 3 5 5 C 1.52998 * 109.47017 * 120.00047 * 4 2 1 6 6 C 1.53001 * 109.47281 * 175.00077 * 5 4 2 7 7 C 1.53086 * 109.48158 * 175.02379 * 6 5 4 8 8 C 1.53180 * 109.16158 * 177.59227 * 7 6 5 9 9 C 1.53177 * 109.03268 * 303.01465 * 8 7 6 10 10 C 1.53092 * 109.16207 * 56.98583 * 9 8 7 11 11 O 1.42901 * 109.42480 * 302.39301 * 10 9 8 12 12 N 1.46900 * 109.46900 * 359.97438 * 4 2 1 13 13 H 1.00903 * 109.46408 * 174.99723 * 12 4 2 14 14 H 1.00897 * 109.47075 * 55.00528 * 12 4 2 15 15 C 1.46892 * 109.47566 * 294.99866 * 12 4 2 16 16 C 1.50698 * 109.47361 * 180.02562 * 15 12 4 17 17 C 1.37951 * 120.06160 * 259.99956 * 16 15 12 18 18 C 1.38392 * 120.12089 * 179.97438 * 17 16 15 19 19 C 1.38343 * 120.24534 * 359.97438 * 18 17 16 20 20 C 1.37999 * 120.12369 * 359.97438 * 19 18 17 21 21 C 1.39364 * 119.87237 * 0.30653 * 20 19 18 22 Xx 1.57007 * 120.11986 * 179.71825 * 21 20 19 23 22 O 1.42000 * 119.99633 * 359.97438 * 22 21 20 24 23 O 1.41998 * 119.99872 * 179.97438 * 22 21 20 25 24 H 1.08994 * 109.46860 * 239.99873 * 4 2 1 26 25 H 1.09003 * 109.46720 * 294.99974 * 5 4 2 27 26 H 1.08999 * 109.47301 * 54.99857 * 5 4 2 28 27 H 1.09000 * 109.47757 * 54.99800 * 6 5 4 29 28 H 1.09006 * 109.52060 * 297.49745 * 7 6 5 30 29 H 1.09003 * 109.52376 * 57.61933 * 7 6 5 31 30 H 1.08994 * 109.54223 * 62.88712 * 8 7 6 32 31 H 1.09007 * 109.54127 * 183.06441 * 8 7 6 33 32 H 1.09005 * 109.51863 * 176.88888 * 9 8 7 34 33 H 1.08998 * 109.52378 * 297.00871 * 9 8 7 35 34 H 1.08999 * 109.48076 * 62.36877 * 10 9 8 36 35 H 1.08999 * 109.47615 * 182.39517 * 10 9 8 37 36 H 1.09000 * 109.46952 * 60.00013 * 15 12 4 38 37 H 1.09004 * 109.47140 * 300.00190 * 15 12 4 39 38 H 1.08005 * 119.94179 * 359.95786 * 17 16 15 40 39 H 1.07998 * 119.87706 * 180.02562 * 18 17 16 41 40 H 1.07999 * 119.93927 * 180.02562 * 19 18 17 42 41 H 1.08002 * 120.06049 * 180.02562 * 20 19 18 43 42 H 0.96705 * 113.99766 * 180.02562 * 23 22 21 44 43 H 0.96703 * 113.99809 * 179.97438 * 24 22 21 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 2.8523 -1.3867 -1.2486 6 6 3.7098 -2.6523 -1.1868 7 6 4.4978 -2.7993 -2.4911 8 6 5.3985 -4.0348 -2.3978 9 6 6.3143 -3.8945 -1.1780 10 6 5.4561 -3.7052 0.0756 11 8 4.6203 -2.5579 -0.0895 12 7 1.0181 -2.4216 0.0017 13 1 1.5199 -3.2931 -0.0809 14 1 0.3846 -2.3232 -0.7774 15 6 0.2555 -2.4127 1.2571 16 6 -0.7234 -3.5584 1.2585 17 6 -2.0493 -3.3349 0.9498 18 6 -2.9492 -4.3863 0.9502 19 6 -2.5251 -5.6664 1.2592 20 6 -1.2010 -5.9016 1.5685 21 6 -0.2916 -4.8455 1.5754 22 8 1.6530 -6.4183 2.2505 23 8 2.1394 -4.0276 1.9386 24 1 2.5994 -1.3624 0.8905 25 1 2.2206 -1.4188 -2.1363 26 1 3.4998 -0.5111 -1.2949 27 1 3.0660 -3.5213 -1.0512 28 1 3.8047 -2.9158 -3.3243 29 1 5.1106 -1.9116 -2.6484 30 1 4.7827 -4.9277 -2.2907 31 1 6.0026 -4.1147 -3.3017 32 1 6.9203 -4.7943 -1.0721 33 1 6.9654 -3.0302 -1.3088 34 1 4.8353 -4.5881 0.2278 35 1 6.1033 -3.5622 0.9409 36 1 -0.2865 -1.4712 1.3463 37 1 0.9399 -2.5190 2.0988 38 1 -2.3857 -2.3376 0.7077 39 1 -3.9861 -4.2070 0.7075 40 1 -3.2315 -6.4833 1.2576 41 1 -0.8709 -6.9014 1.8092 42 1 2.5957 -6.4792 2.4570 43 1 3.0422 -4.2850 2.1707 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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=0 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 REAL300018507851.mol2 44 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 00:22:50 Heat of formation + Delta-G solvation = 32.055767 kcal Electronic energy + Delta-G solvation = -27870.826229 eV Core-core repulsion = 23847.679150 eV Total energy + Delta-G solvation = -4023.147079 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 1.49 seconds Orbital eigenvalues (eV) -42.59691 -41.11491 -40.20117 -38.28256 -35.19893 -34.75673 -34.38308 -33.45860 -33.34390 -32.82253 -32.61340 -30.47139 -27.66801 -26.79915 -25.04765 -24.47688 -23.50794 -22.83183 -21.66593 -20.80964 -19.57864 -18.84897 -18.00006 -17.57189 -17.34827 -17.18930 -16.98312 -16.52097 -16.06203 -15.95752 -15.80355 -15.50050 -15.35919 -15.26051 -15.11321 -14.88262 -14.63515 -14.49559 -14.17585 -13.87853 -13.66089 -13.43776 -13.32090 -13.05143 -12.72544 -12.38361 -12.19048 -11.88004 -11.61261 -11.47510 -11.42089 -11.28177 -11.23502 -10.58913 -10.23804 -9.75725 -9.59533 -9.31615 -6.63964 -3.50773 -1.23714 -0.97092 0.88182 1.46321 2.06730 2.42754 2.53469 2.72778 2.85461 2.90977 3.06757 3.09723 3.11689 3.22115 3.41539 3.51845 3.58610 3.69301 3.73551 3.83165 3.85807 3.90349 4.02215 4.02976 4.13112 4.15172 4.22217 4.26032 4.32175 4.33211 4.40318 4.47836 4.52273 4.58419 4.66667 4.70795 4.83442 4.92304 4.95952 5.01284 5.17726 6.07377 6.15260 6.39453 8.37300 8.65127 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.677 6.677 2 C 0.496 3.504 3 O -0.631 6.631 4 C -0.041 4.041 5 C -0.117 4.117 6 C 0.085 3.915 7 C -0.152 4.152 8 C -0.123 4.123 9 C -0.159 4.159 10 C 0.061 3.939 11 O -0.369 6.369 12 N -0.473 5.473 13 H 0.410 0.590 14 H 0.413 0.587 15 C 0.038 3.962 16 C -0.125 4.125 17 C -0.050 4.050 18 C -0.106 4.106 19 C -0.053 4.053 20 C -0.113 4.113 21 C 0.315 3.685 22 O -0.629 6.629 23 O -0.694 6.694 24 H 0.140 0.860 25 H 0.091 0.909 26 H 0.121 0.879 27 H 0.045 0.955 28 H 0.075 0.925 29 H 0.080 0.920 30 H 0.062 0.938 31 H 0.071 0.929 32 H 0.074 0.926 33 H 0.074 0.926 34 H 0.051 0.949 35 H 0.097 0.903 36 H 0.170 0.830 37 H 0.157 0.843 38 H 0.183 0.817 39 H 0.166 0.834 40 H 0.173 0.827 41 H 0.178 0.822 42 H 0.344 0.656 43 H 0.341 0.659 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.082 -13.497 -2.078 14.949 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 -0.594 6.594 2 C 0.326 3.674 3 O -0.540 6.540 4 C -0.147 4.147 5 C -0.155 4.155 6 C 0.026 3.974 7 C -0.189 4.189 8 C -0.160 4.160 9 C -0.197 4.197 10 C -0.015 4.015 11 O -0.288 6.288 12 N 0.034 4.966 13 H 0.245 0.755 14 H 0.244 0.756 15 C -0.084 4.084 16 C -0.126 4.126 17 C -0.068 4.068 18 C -0.123 4.123 19 C -0.071 4.071 20 C -0.130 4.130 21 C 0.303 3.697 22 O -0.457 6.457 23 O -0.526 6.526 24 H 0.158 0.842 25 H 0.110 0.890 26 H 0.139 0.861 27 H 0.063 0.937 28 H 0.094 0.906 29 H 0.099 0.901 30 H 0.081 0.919 31 H 0.090 0.910 32 H 0.093 0.907 33 H 0.093 0.907 34 H 0.069 0.931 35 H 0.115 0.885 36 H 0.187 0.813 37 H 0.175 0.825 38 H 0.200 0.800 39 H 0.184 0.816 40 H 0.190 0.810 41 H 0.195 0.805 42 H 0.180 0.820 43 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges -7.567 -12.463 -2.036 14.722 hybrid contribution 2.410 -1.471 0.146 2.827 sum -5.157 -13.934 -1.890 14.977 Atomic orbital electron populations 1.90716 1.16392 1.88781 1.63549 1.17932 0.86380 0.85042 0.78024 1.90890 1.73313 1.30804 1.58997 1.25155 0.93879 0.91188 1.04459 1.21924 0.97774 1.00328 0.95460 1.22167 0.90955 0.96361 0.87876 1.22206 0.99700 0.99890 0.97142 1.21584 0.98147 0.97492 0.98806 1.22210 0.98879 1.03140 0.95471 1.22603 0.92684 0.88326 0.97897 1.88016 1.51258 1.40780 1.48698 1.44033 1.17598 1.18590 1.16389 0.75477 0.75571 1.22819 0.96662 1.00561 0.88331 1.20477 0.94944 0.91304 1.05884 1.21781 0.87149 1.02545 0.95338 1.21911 1.02232 0.91712 0.96492 1.21612 0.90679 0.99051 0.95781 1.21866 0.88845 1.02029 1.00291 1.29033 0.49122 0.91395 1.00169 1.93457 1.27153 1.30064 1.95047 1.93174 1.28770 1.35979 1.94673 0.84210 0.89046 0.86083 0.93695 0.90640 0.90104 0.91938 0.91038 0.90693 0.90719 0.93060 0.88500 0.81279 0.82544 0.80027 0.81620 0.81016 0.80453 0.82004 0.82069 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.68 -6.35 14.79 -20.23 -0.30 -6.65 16 2 C 0.50 4.27 7.02 36.00 0.25 4.53 16 3 O -0.63 -9.48 17.75 -20.23 -0.36 -9.84 16 4 C -0.04 -0.03 2.32 -68.87 -0.16 -0.19 16 5 C -0.12 0.04 4.54 -26.73 -0.12 -0.08 16 6 C 0.08 -0.16 2.51 -26.69 -0.07 -0.23 16 7 C -0.15 0.29 5.42 -26.59 -0.14 0.15 16 8 C -0.12 0.26 6.03 -26.55 -0.16 0.10 16 9 C -0.16 0.26 6.14 -26.59 -0.16 0.09 16 10 C 0.06 -0.09 6.84 37.21 0.25 0.17 16 11 O -0.37 -0.13 9.86 -35.23 -0.35 -0.48 16 12 N -0.47 2.24 1.33 -109.23 -0.15 2.09 16 13 H 0.41 -2.49 5.11 -39.29 -0.20 -2.69 16 14 H 0.41 -2.83 8.24 -39.29 -0.32 -3.16 16 15 C 0.04 -0.15 4.26 -4.98 -0.02 -0.17 16 16 C -0.13 0.78 5.38 -104.29 -0.56 0.22 16 17 C -0.05 0.41 9.66 -39.63 -0.38 0.02 16 18 C -0.11 1.00 10.04 -39.49 -0.40 0.60 16 19 C -0.05 0.49 10.03 -39.63 -0.40 0.09 16 20 C -0.11 0.75 9.75 -39.25 -0.38 0.36 16 21 C 0.31 -1.48 9.76 -38.73 -0.38 -1.86 16 22 O -0.63 -1.21 17.25 -57.73 -1.00 -2.20 16 23 O -0.69 0.58 12.39 -57.73 -0.71 -0.13 16 24 H 0.14 0.25 7.64 -51.93 -0.40 -0.14 16 25 H 0.09 -0.22 8.14 -51.93 -0.42 -0.64 16 26 H 0.12 0.34 7.97 -51.93 -0.41 -0.07 16 27 H 0.05 -0.18 6.42 -51.93 -0.33 -0.51 16 28 H 0.07 -0.24 8.14 -51.93 -0.42 -0.66 16 29 H 0.08 -0.05 8.14 -51.93 -0.42 -0.47 16 30 H 0.06 -0.16 8.14 -51.93 -0.42 -0.59 16 31 H 0.07 -0.15 8.14 -51.93 -0.42 -0.57 16 32 H 0.07 -0.17 8.14 -51.93 -0.42 -0.60 16 33 H 0.07 -0.04 8.14 -51.93 -0.42 -0.46 16 34 H 0.05 -0.12 8.14 -51.93 -0.42 -0.55 16 35 H 0.10 -0.17 8.14 -51.93 -0.42 -0.59 16 36 H 0.17 -0.30 5.51 -51.93 -0.29 -0.58 16 37 H 0.16 -0.34 5.72 -51.93 -0.30 -0.64 16 38 H 0.18 -1.60 8.04 -52.48 -0.42 -2.02 16 39 H 0.17 -1.89 8.06 -52.49 -0.42 -2.31 16 40 H 0.17 -1.98 8.06 -52.49 -0.42 -2.40 16 41 H 0.18 -1.11 7.77 -52.49 -0.41 -1.52 16 42 H 0.34 -0.04 8.90 45.56 0.41 0.37 16 43 H 0.34 -0.35 8.90 45.56 0.41 0.05 16 LS Contribution 342.68 15.07 5.16 5.16 Total: 0.00 -21.55 342.68 -7.45 -29.00 By element: Atomic # 1 Polarization: -13.84 SS G_CDS: -6.92 Total: -20.76 kcal Atomic # 6 Polarization: 6.64 SS G_CDS: -2.83 Total: 3.81 kcal Atomic # 7 Polarization: 2.24 SS G_CDS: -0.15 Total: 2.09 kcal Atomic # 8 Polarization: -16.59 SS G_CDS: -2.72 Total: -19.30 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -21.55 -7.45 -29.00 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. REAL300018507851.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 61.057 kcal (2) G-P(sol) polarization free energy of solvation -21.554 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 39.503 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.447 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -29.001 kcal (6) G-S(sol) free energy of system = (1) + (5) 32.056 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.49 seconds