Wall clock time and date at job start Mon Jan 13 2020 20:23:34 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 1.21285 * 1 3 3 C 1.50700 * 119.99869 * 2 1 4 4 C 1.53007 * 109.47214 * 359.97438 * 3 2 1 5 5 O 1.42657 * 109.49837 * 294.89719 * 4 3 2 6 Xx 1.42110 * 108.79239 * 240.01301 * 5 4 3 7 6 O 1.42003 * 126.47985 * 179.97438 * 6 5 4 8 7 C 1.57030 * 107.03982 * 0.02562 * 6 5 4 9 8 C 1.39054 * 132.97407 * 179.97438 * 8 6 5 10 9 C 1.38099 * 119.71072 * 180.02562 * 9 8 6 11 10 C 1.38362 * 120.05643 * 359.97381 * 10 9 8 12 11 C 1.38408 * 120.37812 * 0.02712 * 11 10 9 13 12 C 1.37929 * 120.07509 * 359.97438 * 12 11 10 14 13 N 1.34770 * 120.00207 * 180.02562 * 2 1 3 15 14 C 1.39755 * 120.00408 * 4.62451 * 14 2 1 16 15 C 1.38677 * 120.12243 * 325.02744 * 15 14 2 17 16 C 1.38300 * 120.03054 * 180.27029 * 16 15 14 18 17 Cl 1.73600 * 119.85673 * 179.74199 * 17 16 15 19 18 C 1.38470 * 120.28306 * 359.72363 * 17 16 15 20 19 C 1.38046 * 120.25041 * 0.02562 * 19 17 16 21 20 C 1.39206 * 119.96533 * 359.97438 * 20 19 17 22 21 C 1.48402 * 120.14127 * 180.02562 * 21 20 19 23 22 N 1.32873 * 126.66257 * 179.68697 * 22 21 20 24 23 N 1.28925 * 107.54722 * 179.89115 * 23 22 21 25 24 N 1.28735 * 109.11467 * 0.37694 * 24 23 22 26 25 N 1.28921 * 109.11790 * 359.76287 * 25 24 23 27 26 H 1.08994 * 109.47380 * 119.99893 * 3 2 1 28 27 H 1.09007 * 109.47439 * 240.00125 * 3 2 1 29 28 H 1.09000 * 109.49349 * 54.92673 * 4 3 2 30 29 H 0.96700 * 113.99743 * 0.03697 * 7 6 5 31 30 H 1.08003 * 120.14379 * 359.97438 * 9 8 6 32 31 H 1.07997 * 119.97621 * 179.97438 * 10 9 8 33 32 H 1.07996 * 119.80791 * 180.02562 * 11 10 9 34 33 H 1.07998 * 119.95676 * 180.02562 * 12 11 10 35 34 H 0.97004 * 120.00364 * 184.63444 * 14 2 1 36 35 H 1.07999 * 119.98317 * 359.97061 * 16 15 14 37 36 H 1.08004 * 119.87848 * 180.02562 * 19 17 16 38 37 H 1.08001 * 120.01760 * 180.02562 * 20 19 17 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 1.2129 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4681 -0.0006 5 8 0.2328 2.4618 -1.2207 6 8 -0.0931 4.0781 -3.1487 7 6 1.4358 4.5355 -1.0070 8 6 2.0013 5.7974 -1.1539 9 6 2.8454 6.2871 -0.1768 10 6 3.1257 5.5242 0.9429 11 6 2.5646 4.2678 1.0922 12 6 1.7200 3.7683 0.1228 13 7 1.8867 -1.1671 -0.0005 14 6 1.1915 -2.3755 -0.0986 15 6 -0.0526 -2.5131 0.4984 16 6 -0.7364 -3.7115 0.4048 17 17 -2.2906 -3.8810 1.1596 18 6 -0.1870 -4.7767 -0.2886 19 6 1.0484 -4.6509 -0.8917 20 6 1.7457 -3.4493 -0.8041 21 6 3.0738 -3.3096 -1.4515 22 7 3.8448 -2.2275 -1.4549 23 7 4.9118 -2.5126 -2.1201 24 7 4.8352 -3.7273 -2.5395 25 7 3.7202 -4.2406 -2.1452 26 1 2.5929 1.3629 0.8899 27 1 2.5930 1.3629 -0.8900 28 1 0.2866 2.3611 0.8401 29 1 -0.6753 3.4151 -3.5445 30 1 1.7818 6.3915 -2.0287 31 1 3.2872 7.2664 -0.2868 32 1 3.7861 5.9113 1.7047 33 1 2.7877 3.6783 1.9691 34 1 2.8544 -1.1685 0.0674 35 1 -0.4855 -1.6855 1.0407 36 1 -0.7269 -5.7096 -0.3579 37 1 1.4732 -5.4840 -1.4320 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019924029.mol2 38 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 20:23:34 Heat of formation + Delta-G solvation = 190.377021 kcal Electronic energy + Delta-G solvation = -29974.385107 eV Core-core repulsion = 25401.112294 eV Total energy + Delta-G solvation = -4573.272813 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.077 amu Computer time = 5.90 seconds Orbital eigenvalues (eV) -41.30977 -40.38621 -39.89399 -38.23045 -36.25754 -35.75283 -34.23072 -32.04226 -31.85627 -31.56991 -30.94833 -30.86652 -30.56652 -28.99722 -28.06671 -24.80863 -23.12277 -22.96180 -22.49514 -21.17038 -20.49220 -19.94468 -19.80695 -17.49392 -17.33921 -16.55773 -16.28252 -15.96096 -15.38914 -15.35914 -14.87203 -14.72261 -14.47816 -14.38575 -14.24384 -14.04806 -13.62313 -13.43728 -13.31122 -13.10766 -13.00863 -12.85028 -12.50178 -11.98269 -11.66267 -11.60566 -11.49553 -11.21932 -10.69324 -10.46070 -10.41472 -10.10966 -9.90717 -9.84126 -9.56689 -9.31999 -9.21550 -8.94486 -8.78729 -8.66002 -8.62989 -8.00350 -7.17547 -5.59376 -2.02041 0.28579 0.34926 1.39903 1.67982 2.42630 2.73606 2.91842 3.42320 3.75261 3.81341 3.91294 4.14189 4.29186 4.32564 4.35142 4.64398 4.72986 4.81944 5.01669 5.07953 5.10490 5.15874 5.28812 5.34451 5.36507 5.41598 5.50171 5.60732 5.74163 5.77765 5.81966 5.88556 6.25178 6.36729 6.44345 6.51454 6.65229 6.81581 7.26615 7.32451 7.38907 7.65445 7.71901 7.96058 8.29478 8.53620 11.06146 Molecular weight = 357.08amu Principal moments of inertia in cm(-1) A = 0.009332 B = 0.003246 C = 0.002670 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2999.555093 B = 8622.836593 C =10485.317708 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.523 6.523 2 C 0.518 3.482 3 C -0.157 4.157 4 C 0.130 3.870 5 O -0.366 6.366 6 O -0.588 6.588 7 C 0.239 3.761 8 C -0.123 4.123 9 C -0.083 4.083 10 C -0.106 4.106 11 C -0.092 4.092 12 C -0.074 4.074 13 N -0.651 5.651 14 C 0.170 3.830 15 C -0.115 4.115 16 C -0.029 4.029 17 Cl -0.083 7.083 18 C -0.127 4.127 19 C -0.075 4.075 20 C 0.021 3.979 21 C 0.086 3.914 22 N -0.381 5.381 23 N -0.184 5.184 24 N -0.185 5.185 25 N -0.364 5.364 26 H 0.101 0.899 27 H 0.108 0.892 28 H 0.102 0.898 29 H 0.351 0.649 30 H 0.163 0.837 31 H 0.159 0.841 32 H 0.150 0.850 33 H 0.161 0.839 34 H 0.427 0.573 35 H 0.148 0.852 36 H 0.132 0.868 37 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.750 16.664 11.719 20.714 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 -0.399 6.399 2 C 0.306 3.694 3 C -0.197 4.197 4 C 0.066 3.934 5 O -0.305 6.305 6 O -0.420 6.420 7 C 0.223 3.777 8 C -0.141 4.141 9 C -0.101 4.101 10 C -0.124 4.124 11 C -0.110 4.110 12 C -0.075 4.075 13 N -0.299 5.299 14 C 0.072 3.928 15 C -0.136 4.136 16 C -0.057 4.057 17 Cl -0.054 7.054 18 C -0.146 4.146 19 C -0.096 4.096 20 C 0.015 3.985 21 C -0.192 4.192 22 N -0.248 5.248 23 N -0.175 5.175 24 N -0.176 5.176 25 N -0.229 5.229 26 H 0.119 0.881 27 H 0.126 0.874 28 H 0.119 0.881 29 H 0.187 0.813 30 H 0.180 0.820 31 H 0.176 0.824 32 H 0.168 0.832 33 H 0.178 0.822 34 H 0.269 0.731 35 H 0.166 0.834 36 H 0.149 0.851 37 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges -3.354 17.250 11.340 20.915 hybrid contribution -1.000 -0.758 -0.375 1.310 sum -4.354 16.492 10.965 20.278 Atomic orbital electron populations 1.90693 1.13719 1.87361 1.48176 1.20477 0.88137 0.85208 0.75604 1.22260 0.99492 0.92284 1.05645 1.20106 0.92308 0.87024 0.93984 1.95024 1.61399 1.44597 1.29513 1.93468 1.70473 1.37110 1.40963 1.31066 0.82885 0.90228 0.73552 1.21653 0.96755 0.93527 1.02163 1.21214 0.96464 1.00869 0.91533 1.21480 0.99125 0.93500 0.98252 1.21145 0.95032 0.96390 0.98446 1.22974 0.98129 0.95570 0.90799 1.43673 1.12384 1.03146 1.70727 1.17426 0.92637 0.86013 0.96679 1.20915 0.94442 0.96942 1.01331 1.20607 0.88100 0.95655 1.01326 1.98325 1.28140 1.97889 1.81066 1.20849 0.96137 0.98120 0.99505 1.20953 0.93161 0.96990 0.98535 1.17590 0.91692 0.93553 0.95671 1.23559 0.97658 0.91064 1.06870 1.74417 1.02120 1.26548 1.21673 1.77916 1.16355 1.10381 1.12826 1.77970 1.13252 1.04237 1.22151 1.74890 1.03293 1.29478 1.15214 0.88125 0.87353 0.88107 0.81312 0.81957 0.82366 0.83188 0.82192 0.73083 0.83416 0.85058 0.84013 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 81. 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 -0.52 -10.97 12.85 -8.77 -0.11 -11.09 16 2 C 0.52 9.56 7.55 -10.99 -0.08 9.48 16 3 C -0.16 -2.21 5.39 -27.88 -0.15 -2.36 16 4 C 0.13 1.81 3.12 -27.97 -0.09 1.72 16 5 O -0.37 -7.02 13.93 -63.49 -0.88 -7.90 16 6 O -0.59 -10.87 18.54 -56.57 -1.05 -11.92 16 7 C 0.24 2.71 10.28 -38.81 -0.40 2.31 16 8 C -0.12 -0.88 10.09 -39.33 -0.40 -1.28 16 9 C -0.08 -0.33 10.04 -39.59 -0.40 -0.72 16 10 C -0.11 -0.39 10.04 -39.47 -0.40 -0.78 16 11 C -0.09 -0.52 10.04 -39.63 -0.40 -0.92 16 12 C -0.07 -0.73 5.56 -104.36 -0.58 -1.31 16 13 N -0.65 -12.83 4.73 -9.70 -0.05 -12.87 16 14 C 0.17 3.58 6.31 -83.45 -0.53 3.05 16 15 C -0.12 -2.21 8.47 -39.40 -0.33 -2.54 16 16 C -0.03 -0.51 6.32 -39.47 -0.25 -0.76 16 17 Cl -0.08 -1.26 28.95 -51.86 -1.50 -2.76 16 18 C -0.13 -2.15 9.81 -39.57 -0.39 -2.54 16 19 C -0.08 -1.49 9.69 -39.29 -0.38 -1.87 16 20 C 0.02 0.47 5.89 -104.72 -0.62 -0.14 16 21 C 0.09 2.32 7.87 -156.42 -1.23 1.09 16 22 N -0.38 -10.45 9.75 32.13 0.31 -10.14 16 23 N -0.18 -5.42 13.45 60.35 0.81 -4.60 16 24 N -0.18 -5.57 13.45 60.35 0.81 -4.76 16 25 N -0.36 -10.50 12.15 32.13 0.39 -10.11 16 26 H 0.10 0.99 8.14 -51.93 -0.42 0.57 16 27 H 0.11 1.64 8.14 -51.93 -0.42 1.22 16 28 H 0.10 1.35 7.95 -51.93 -0.41 0.94 16 29 H 0.35 5.77 9.30 45.56 0.42 6.19 16 30 H 0.16 0.97 8.06 -52.48 -0.42 0.54 16 31 H 0.16 0.12 8.06 -52.49 -0.42 -0.31 16 32 H 0.15 0.11 8.06 -52.49 -0.42 -0.32 16 33 H 0.16 0.51 8.06 -52.49 -0.42 0.09 16 34 H 0.43 8.46 6.51 -40.82 -0.27 8.19 16 35 H 0.15 2.82 6.21 -52.49 -0.33 2.49 16 36 H 0.13 1.83 8.06 -52.48 -0.42 1.41 16 37 H 0.14 2.74 7.88 -52.49 -0.41 2.32 16 LS Contribution 348.72 15.07 5.26 5.26 Total: -1.00 -38.53 348.72 -6.58 -45.11 By element: Atomic # 1 Polarization: 27.30 SS G_CDS: -3.96 Total: 23.35 kcal Atomic # 6 Polarization: 9.05 SS G_CDS: -6.62 Total: 2.43 kcal Atomic # 7 Polarization: -44.76 SS G_CDS: 2.28 Total: -42.47 kcal Atomic # 8 Polarization: -28.86 SS G_CDS: -2.05 Total: -30.91 kcal Atomic # 17 Polarization: -1.26 SS G_CDS: -1.50 Total: -2.76 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -38.53 -6.58 -45.11 kcal The number of atoms in the molecule is 37 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. REAL300019924029.mol2 38 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 235.484 kcal (2) G-P(sol) polarization free energy of solvation -38.527 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.957 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.580 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.107 kcal (6) G-S(sol) free energy of system = (1) + (5) 190.377 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.90 seconds