Wall clock time and date at job start Mon Jan 13 2020 18:16:57 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 1.21287 * 1 3 3 C 1.50705 * 119.99952 * 2 1 4 4 C 1.52995 * 109.47271 * 0.02562 * 3 2 1 5 5 O 1.42660 * 109.50432 * 294.89594 * 4 3 2 6 Xx 1.42103 * 108.79363 * 240.01571 * 5 4 3 7 6 O 1.42006 * 126.47669 * 179.97438 * 6 5 4 8 7 C 1.57021 * 107.04302 * 359.97438 * 6 5 4 9 8 C 1.39050 * 132.97626 * 179.97438 * 8 6 5 10 9 C 1.38111 * 119.71251 * 180.02562 * 9 8 6 11 10 C 1.38351 * 120.05057 * 359.97328 * 10 9 8 12 11 C 1.38412 * 120.38842 * 0.02781 * 11 10 9 13 12 C 1.37929 * 120.06752 * 359.97438 * 12 11 10 14 13 N 1.34773 * 119.99848 * 180.02562 * 2 1 3 15 14 C 1.39922 * 120.00219 * 5.27370 * 14 2 1 16 15 C 1.38857 * 120.06926 * 33.29058 * 15 14 2 17 16 C 1.38129 * 119.92806 * 180.02562 * 16 15 14 18 17 C 1.38263 * 120.06994 * 0.02562 * 17 16 15 19 18 C 1.38300 * 120.14454 * 0.23668 * 18 17 16 20 19 C 1.50697 * 119.96743 * 179.74351 * 19 18 17 21 20 C 1.50694 * 109.47242 * 89.99746 * 20 19 18 22 21 N 1.32504 * 126.60730 * 269.68501 * 21 20 19 23 22 N 1.28933 * 107.59531 * 179.86742 * 22 21 20 24 23 N 1.28759 * 109.01042 * 0.40844 * 23 22 21 25 24 N 1.28941 * 109.00739 * 359.73893 * 24 23 22 26 25 C 1.38093 * 120.06771 * 359.48898 * 19 18 17 27 26 H 1.08999 * 109.46703 * 120.00000 * 3 2 1 28 27 H 1.08994 * 109.47212 * 239.99971 * 3 2 1 29 28 H 1.09007 * 109.49793 * 54.92478 * 4 3 2 30 29 H 0.96695 * 113.99820 * 0.03601 * 7 6 5 31 30 H 1.08003 * 120.14430 * 0.02562 * 9 8 6 32 31 H 1.07996 * 119.97488 * 180.02562 * 10 9 8 33 32 H 1.08008 * 119.80497 * 180.02562 * 11 10 9 34 33 H 1.07994 * 119.96223 * 179.97438 * 12 11 10 35 34 H 0.96999 * 119.99827 * 185.27033 * 14 2 1 36 35 H 1.07999 * 120.03583 * 359.97438 * 16 15 14 37 36 H 1.08003 * 119.96795 * 180.02562 * 17 16 15 38 37 H 1.08001 * 119.92834 * 179.97438 * 18 17 16 39 38 H 1.09003 * 109.46939 * 210.00088 * 20 19 18 40 39 H 1.09001 * 109.46985 * 329.99391 * 20 19 18 41 40 H 1.07998 * 120.03982 * 180.25483 * 26 19 18 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 1.9664 1.3052 0.0000 4 6 0.9722 2.4681 0.0006 5 8 0.2319 2.4625 -1.2188 6 8 -0.0955 4.0796 -3.1457 7 6 1.4343 4.5365 -1.0045 8 6 1.9992 5.7985 -1.1510 9 6 2.8434 6.2883 -0.1738 10 6 3.1239 5.5251 0.9455 11 6 2.5633 4.2684 1.0946 12 6 1.7188 3.7690 0.1250 13 7 1.8867 -1.1672 -0.0005 14 6 1.1916 -2.3763 -0.1124 15 6 0.0303 -2.4436 -0.8708 16 6 -0.6539 -3.6387 -0.9789 17 6 -0.1840 -4.7670 -0.3325 18 6 0.9693 -4.7020 0.4280 19 6 1.4748 -5.9328 1.1356 20 6 2.4160 -6.6827 0.2286 21 7 2.0921 -7.6385 -0.6300 22 7 3.1758 -8.0211 -1.2145 23 7 4.1662 -7.3447 -0.7459 24 7 3.7278 -6.5172 0.1404 25 6 1.6611 -3.5116 0.5355 26 1 2.5930 1.3628 0.8900 27 1 2.5930 1.3629 -0.8899 28 1 0.2873 2.3607 0.8418 29 1 -0.6780 3.4169 -3.5413 30 1 1.7789 6.3933 -2.0253 31 1 3.2842 7.2682 -0.2831 32 1 3.7843 5.9122 1.7075 33 1 2.7873 3.6783 1.9709 34 1 2.8536 -1.1690 0.0766 35 1 -0.3379 -1.5624 -1.3750 36 1 -1.5570 -3.6919 -1.5689 37 1 -0.7210 -5.7001 -0.4182 38 1 2.0017 -5.6393 2.0435 39 1 0.6326 -6.5740 1.3956 40 1 2.5639 -3.4624 1.1261 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 REAL300020159473.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 18:16:57 Heat of formation + Delta-G solvation = 191.322149 kcal Electronic energy + Delta-G solvation = -28814.887908 eV Core-core repulsion = 24445.918252 eV Total energy + Delta-G solvation = -4368.969656 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.131 amu Computer time = 1.89 seconds Orbital eigenvalues (eV) -40.90638 -40.66588 -40.14438 -38.40302 -36.09909 -34.76896 -32.72463 -32.30411 -32.09535 -31.18307 -30.73939 -30.43856 -29.51628 -28.67412 -25.92928 -25.03653 -23.18883 -22.35295 -22.05696 -21.09015 -20.41793 -20.08402 -19.20949 -17.82275 -17.31165 -16.59683 -16.53093 -15.80372 -15.66336 -15.58144 -15.02830 -14.79428 -14.54453 -14.38074 -14.19597 -13.92911 -13.77170 -13.59794 -13.52090 -13.31459 -13.13356 -12.61923 -12.41162 -12.09427 -11.89863 -11.78068 -11.62937 -11.21489 -10.78814 -10.73249 -10.35098 -10.14830 -10.12007 -9.87260 -9.82140 -9.56415 -9.03968 -8.88385 -8.29137 -8.26866 -8.23504 -7.77871 -7.49302 -5.84928 -2.27314 0.04380 0.11117 1.65141 1.85039 2.49913 2.66359 3.01825 3.51347 3.63440 3.91564 4.09491 4.12171 4.17885 4.40772 4.46694 4.52263 4.64550 4.73052 4.76576 4.85131 5.02044 5.12662 5.24246 5.30535 5.35432 5.43507 5.50174 5.54740 5.64281 5.76019 5.82268 5.89764 5.97408 6.10717 6.12624 6.42589 6.45616 6.66019 6.70085 6.93273 7.12430 7.13443 7.41810 7.47810 7.60815 8.10198 8.14764 8.18736 8.69350 11.45732 Molecular weight = 337.13amu Principal moments of inertia in cm(-1) A = 0.019549 B = 0.002209 C = 0.002108 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1431.964747 B =12669.753970 C =13278.899567 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.510 6.510 2 C 0.515 3.485 3 C -0.158 4.158 4 C 0.130 3.870 5 O -0.378 6.378 6 O -0.582 6.582 7 C 0.242 3.758 8 C -0.123 4.123 9 C -0.081 4.081 10 C -0.105 4.105 11 C -0.093 4.093 12 C -0.076 4.076 13 N -0.672 5.672 14 C 0.136 3.864 15 C -0.129 4.129 16 C -0.106 4.106 17 C -0.119 4.119 18 C -0.041 4.041 19 C 0.034 3.966 20 C 0.058 3.942 21 N -0.385 5.385 22 N -0.199 5.199 23 N -0.200 5.200 24 N -0.387 5.387 25 C -0.130 4.130 26 H 0.101 0.899 27 H 0.104 0.896 28 H 0.103 0.897 29 H 0.352 0.648 30 H 0.164 0.836 31 H 0.160 0.840 32 H 0.152 0.848 33 H 0.161 0.839 34 H 0.409 0.591 35 H 0.129 0.871 36 H 0.121 0.879 37 H 0.124 0.876 38 H 0.076 0.924 39 H 0.079 0.921 40 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.521 33.637 7.301 34.424 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 -0.383 6.383 2 C 0.302 3.698 3 C -0.199 4.199 4 C 0.066 3.934 5 O -0.317 6.317 6 O -0.414 6.414 7 C 0.226 3.774 8 C -0.141 4.141 9 C -0.099 4.099 10 C -0.123 4.123 11 C -0.110 4.110 12 C -0.077 4.077 13 N -0.317 5.317 14 C 0.043 3.957 15 C -0.149 4.149 16 C -0.125 4.125 17 C -0.138 4.138 18 C -0.043 4.043 19 C -0.007 4.007 20 C -0.224 4.224 21 N -0.249 5.249 22 N -0.191 5.191 23 N -0.192 5.192 24 N -0.252 5.252 25 C -0.151 4.151 26 H 0.119 0.881 27 H 0.122 0.878 28 H 0.119 0.881 29 H 0.189 0.811 30 H 0.182 0.818 31 H 0.178 0.822 32 H 0.169 0.831 33 H 0.179 0.821 34 H 0.244 0.756 35 H 0.147 0.853 36 H 0.139 0.861 37 H 0.142 0.858 38 H 0.095 0.905 39 H 0.097 0.903 40 H 0.143 0.857 Dipole moment (debyes) X Y Z Total from point charges -0.407 33.541 6.709 34.207 hybrid contribution -0.590 -0.207 -0.190 0.654 sum -0.997 33.333 6.519 33.979 Atomic orbital electron populations 1.90753 1.13668 1.87144 1.46784 1.20487 0.88392 0.84930 0.75999 1.22298 0.99654 0.92695 1.05220 1.20064 0.92249 0.86820 0.94239 1.95028 1.61240 1.46143 1.29308 1.93468 1.70534 1.37111 1.40329 1.31018 0.82407 0.90382 0.73631 1.21688 0.96699 0.93441 1.02233 1.21249 0.96377 1.00874 0.91386 1.21515 0.99086 0.93434 0.98220 1.21157 0.95062 0.96466 0.98356 1.22989 0.98173 0.95840 0.90728 1.43495 1.10654 1.04457 1.73131 1.17612 0.94905 0.85044 0.98114 1.21000 0.95906 0.98596 0.99372 1.20951 0.99721 0.92274 0.99525 1.21086 0.96726 0.98326 0.97613 1.19677 0.93787 0.93983 0.96877 1.18384 0.96103 0.91580 0.94626 1.25193 0.91965 1.01341 1.03881 1.74742 1.24765 1.14387 1.11042 1.77898 0.93487 1.24022 1.23695 1.77888 1.25395 1.06628 1.09272 1.74721 1.09506 1.22653 1.18326 1.20749 1.01121 0.91901 1.01280 0.88060 0.87800 0.88055 0.81135 0.81835 0.82216 0.83067 0.82147 0.75567 0.85345 0.86094 0.85804 0.90505 0.90284 0.85735 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 33. 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 -0.51 -9.06 13.11 -8.79 -0.12 -9.17 16 2 C 0.51 7.08 7.45 -10.98 -0.08 7.00 16 3 C -0.16 -1.44 5.40 -27.88 -0.15 -1.59 16 4 C 0.13 1.36 3.12 -27.98 -0.09 1.28 16 5 O -0.38 -5.90 13.93 -63.49 -0.88 -6.79 16 6 O -0.58 -8.99 18.54 -56.57 -1.05 -10.04 16 7 C 0.24 2.00 10.28 -38.81 -0.40 1.60 16 8 C -0.12 -0.54 10.09 -39.33 -0.40 -0.94 16 9 C -0.08 -0.11 10.04 -39.59 -0.40 -0.51 16 10 C -0.10 -0.11 10.04 -39.48 -0.40 -0.51 16 11 C -0.09 -0.26 10.04 -39.63 -0.40 -0.65 16 12 C -0.08 -0.51 5.57 -104.36 -0.58 -1.09 16 13 N -0.67 -9.21 5.34 -9.86 -0.05 -9.26 16 14 C 0.14 2.38 6.28 -83.69 -0.53 1.85 16 15 C -0.13 -2.35 8.66 -39.39 -0.34 -2.69 16 16 C -0.11 -1.89 10.04 -39.61 -0.40 -2.28 16 17 C -0.12 -2.28 9.70 -39.55 -0.38 -2.66 16 18 C -0.04 -0.83 5.11 -104.65 -0.54 -1.37 16 19 C 0.03 0.73 5.97 -29.04 -0.17 0.56 16 20 C 0.06 1.64 7.63 -155.99 -1.19 0.45 16 21 N -0.38 -11.86 12.45 32.58 0.41 -11.46 16 22 N -0.20 -6.50 13.46 60.35 0.81 -5.69 16 23 N -0.20 -6.50 13.46 60.35 0.81 -5.68 16 24 N -0.39 -11.80 12.45 32.58 0.41 -11.39 16 25 C -0.13 -2.41 9.62 -39.39 -0.38 -2.79 16 26 H 0.10 0.51 8.14 -51.93 -0.42 0.09 16 27 H 0.10 0.89 8.14 -51.93 -0.42 0.47 16 28 H 0.10 1.09 7.95 -51.93 -0.41 0.67 16 29 H 0.35 4.69 9.30 45.56 0.42 5.11 16 30 H 0.16 0.55 8.06 -52.48 -0.42 0.12 16 31 H 0.16 -0.25 8.06 -52.49 -0.42 -0.67 16 32 H 0.15 -0.25 8.06 -52.48 -0.42 -0.67 16 33 H 0.16 0.06 8.06 -52.49 -0.42 -0.36 16 34 H 0.41 4.30 8.82 -40.82 -0.36 3.94 16 35 H 0.13 2.40 6.41 -52.49 -0.34 2.06 16 36 H 0.12 1.84 8.06 -52.48 -0.42 1.42 16 37 H 0.12 2.27 8.06 -52.49 -0.42 1.85 16 38 H 0.08 1.51 8.09 -51.93 -0.42 1.09 16 39 H 0.08 1.57 8.08 -51.93 -0.42 1.15 16 40 H 0.12 2.15 8.06 -52.49 -0.42 1.72 16 LS Contribution 359.10 15.07 5.41 5.41 Total: -1.00 -44.05 359.10 -6.40 -50.45 By element: Atomic # 1 Polarization: 23.31 SS G_CDS: -5.33 Total: 17.98 kcal Atomic # 6 Polarization: 2.46 SS G_CDS: -6.81 Total: -4.36 kcal Atomic # 7 Polarization: -45.87 SS G_CDS: 2.38 Total: -43.48 kcal Atomic # 8 Polarization: -23.95 SS G_CDS: -2.05 Total: -26.00 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -44.05 -6.40 -50.45 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. REAL300020159473.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 241.770 kcal (2) G-P(sol) polarization free energy of solvation -44.050 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 197.721 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.398 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.448 kcal (6) G-S(sol) free energy of system = (1) + (5) 191.322 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.89 seconds