Wall clock time and date at job start Mon Jan 13 2020 21:57:12 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 1.21925 * 1 3 3 O 1.21920 * 119.99767 * 2 1 4 4 C 1.50699 * 120.00147 * 180.02562 * 2 1 3 5 5 H 1.09000 * 112.90613 * 8.74161 * 4 2 1 6 6 C 1.53788 * 113.61016 * 237.49694 * 4 2 1 7 7 C 1.53782 * 87.07588 * 220.01777 * 6 4 2 8 8 C 1.53775 * 87.08625 * 25.43192 * 7 6 4 9 9 H 1.08999 * 113.61554 * 89.19707 * 8 7 6 10 10 C 1.50697 * 113.61789 * 220.01963 * 8 7 6 11 11 O 1.21282 * 120.00060 * 100.49151 * 10 8 7 12 12 N 1.34778 * 119.99718 * 280.77247 * 10 8 7 13 13 C 1.39673 * 120.00044 * 175.20516 * 12 10 8 14 14 C 1.37840 * 119.64896 * 215.23729 * 13 12 10 15 15 C 1.40285 * 119.56610 * 179.97438 * 14 13 12 16 16 C 1.40771 * 120.96962 * 180.02562 * 15 14 13 17 17 C 1.35721 * 119.99472 * 180.02562 * 16 15 14 18 18 C 1.40469 * 120.84601 * 359.90984 * 17 16 15 19 Xx 1.57001 * 119.72479 * 180.02562 * 18 17 16 20 19 O 1.41997 * 120.00417 * 180.02562 * 19 18 17 21 20 O 1.42004 * 119.99296 * 0.02562 * 19 18 17 22 21 C 1.38438 * 120.55975 * 0.06662 * 18 17 16 23 22 C 1.40178 * 119.50354 * 359.97438 * 22 18 17 24 23 C 1.40756 * 120.99015 * 180.02562 * 23 22 18 25 24 C 1.35873 * 119.89823 * 179.73824 * 24 23 22 26 25 H 1.08995 * 113.61237 * 105.46844 * 6 4 2 27 26 H 1.08997 * 113.69190 * 334.57719 * 6 4 2 28 27 H 1.09003 * 113.61490 * 270.87894 * 7 6 4 29 28 H 1.09003 * 113.68793 * 139.99235 * 7 6 4 30 29 H 0.96999 * 120.00395 * 355.19581 * 12 10 8 31 30 H 1.07997 * 120.21546 * 359.97438 * 14 13 12 32 31 H 1.07994 * 120.00097 * 359.97438 * 16 15 14 33 32 H 1.08002 * 119.57836 * 179.97438 * 17 16 15 34 33 H 0.96701 * 114.00094 * 179.97438 * 20 19 18 35 34 H 0.96703 * 113.99493 * 180.02562 * 21 19 18 36 35 H 1.08005 * 120.24741 * 179.97438 * 22 18 17 37 36 H 1.07992 * 120.05169 * 359.97438 * 24 23 22 38 37 H 1.08004 * 119.55154 * 180.27756 * 25 24 23 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 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 1 1.3255 -2.1686 -0.1536 6 6 2.9365 -1.4604 1.1878 7 6 3.9283 -2.0955 0.1989 8 6 3.2156 -1.2985 -0.9063 9 1 3.6345 -0.3053 -1.0677 10 6 3.0334 -2.0720 -2.1867 11 8 1.9613 -2.5782 -2.4422 12 7 4.0637 -2.2061 -3.0453 13 6 3.9257 -3.0056 -4.1823 14 6 5.0041 -3.7317 -4.6402 15 6 4.8635 -4.5345 -5.7820 16 6 5.9451 -5.2887 -6.2749 17 6 5.7871 -6.0584 -7.3816 18 6 4.5518 -6.1170 -8.0477 19 8 3.1524 -7.0799 -10.0036 20 8 5.5054 -7.7670 -9.8024 21 6 3.4687 -5.3877 -7.5878 22 6 3.6109 -4.5857 -6.4469 23 6 2.5304 -3.8317 -5.9518 24 6 2.6914 -3.0659 -4.8410 25 1 2.5795 -2.1506 1.9521 26 1 3.2789 -0.5117 1.6009 27 1 3.8157 -3.1752 0.1004 28 1 4.9625 -1.7907 0.3593 29 1 4.9009 -1.7473 -2.8737 30 1 5.9511 -3.6829 -4.1233 31 1 6.9007 -5.2542 -5.7731 32 1 6.6215 -6.6339 -7.7542 33 1 3.1552 -7.6589 -10.7781 34 1 5.3148 -8.2895 -10.5934 35 1 2.5214 -5.4362 -8.1041 36 1 1.5737 -3.8647 -6.4518 37 1 1.8573 -2.4931 -4.4634 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850711.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 21:57:12 Heat of formation + Delta-G solvation = 15.093721 kcal Electronic energy + Delta-G solvation = -24972.963533 eV Core-core repulsion = 20916.444958 eV Total energy + Delta-G solvation = -4056.518575 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.118 amu Computer time = 4.68 seconds Orbital eigenvalues (eV) -41.39095 -40.28466 -38.34133 -36.86354 -35.69189 -34.68338 -33.19766 -32.16848 -32.08231 -31.52179 -30.60571 -29.29184 -26.44850 -25.64263 -24.14839 -23.18586 -22.74390 -21.10565 -19.63649 -18.47199 -17.83762 -17.68021 -17.16427 -16.44218 -15.86229 -15.34813 -15.17794 -14.72958 -14.70426 -14.55603 -14.33866 -14.19279 -13.94553 -13.64861 -13.17792 -13.15230 -13.09207 -12.76890 -12.50903 -12.31907 -12.05357 -11.65583 -11.25471 -10.95856 -10.94076 -10.43001 -10.32678 -10.20126 -10.15223 -9.90062 -9.50808 -9.04171 -9.00471 -8.35025 -7.65195 -7.52993 -7.01772 -5.39181 -2.10818 -0.37148 0.08981 1.22183 2.03460 2.65459 2.82277 3.35177 3.67708 3.81977 4.00019 4.08250 4.35954 4.46063 4.72857 4.75616 4.86816 4.91879 4.97445 5.05261 5.11665 5.22044 5.24182 5.39483 5.46220 5.54538 5.65679 5.82912 5.84191 5.88677 6.02211 6.15711 6.19695 6.36689 6.48982 6.52529 6.61993 6.85279 7.12017 7.19417 7.39492 7.57426 8.09311 10.54710 10.94329 Molecular weight = 301.12amu Principal moments of inertia in cm(-1) A = 0.032181 B = 0.002915 C = 0.002752 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 869.858321 B = 9604.631893 C =10172.843167 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.501 3.499 3 O -0.699 6.699 4 C -0.153 4.153 5 H 0.092 0.908 6 C -0.120 4.120 7 C -0.121 4.121 8 C -0.118 4.118 9 H 0.126 0.874 10 C 0.528 3.472 11 O -0.505 6.505 12 N -0.680 5.680 13 C 0.195 3.805 14 C -0.152 4.152 15 C -0.029 4.029 16 C -0.058 4.058 17 C -0.113 4.113 18 C 0.316 3.684 19 O -0.682 6.682 20 O -0.684 6.684 21 C -0.077 4.077 22 C -0.040 4.040 23 C -0.075 4.075 24 C -0.099 4.099 25 H 0.063 0.937 26 H 0.087 0.913 27 H 0.077 0.923 28 H 0.071 0.929 29 H 0.416 0.584 30 H 0.144 0.856 31 H 0.169 0.831 32 H 0.171 0.829 33 H 0.331 0.669 34 H 0.330 0.670 35 H 0.176 0.824 36 H 0.146 0.854 37 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.457 -11.107 -9.680 21.353 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 -0.610 6.610 2 C 0.336 3.664 3 O -0.616 6.616 4 C -0.174 4.174 5 H 0.110 0.890 6 C -0.157 4.157 7 C -0.159 4.159 8 C -0.139 4.139 9 H 0.144 0.856 10 C 0.317 3.683 11 O -0.377 6.377 12 N -0.325 5.325 13 C 0.099 3.901 14 C -0.173 4.173 15 C -0.030 4.030 16 C -0.076 4.076 17 C -0.131 4.131 18 C 0.306 3.694 19 O -0.511 6.511 20 O -0.513 6.513 21 C -0.094 4.094 22 C -0.041 4.041 23 C -0.094 4.094 24 C -0.118 4.118 25 H 0.082 0.918 26 H 0.106 0.894 27 H 0.095 0.905 28 H 0.089 0.911 29 H 0.253 0.747 30 H 0.162 0.838 31 H 0.187 0.813 32 H 0.188 0.812 33 H 0.166 0.834 34 H 0.164 0.836 35 H 0.194 0.806 36 H 0.164 0.836 37 H 0.175 0.825 Dipole moment (debyes) X Y Z Total from point charges 14.566 -10.204 -8.519 19.719 hybrid contribution 0.357 -1.511 -1.980 2.516 sum 14.922 -11.715 -10.499 21.683 Atomic orbital electron populations 1.90627 1.18241 1.90499 1.61647 1.17979 0.86154 0.85901 0.76324 1.90591 1.74010 1.34141 1.62874 1.23781 0.95091 1.05280 0.93245 0.88984 1.22629 0.96244 1.00769 0.96091 1.22842 0.98547 0.98880 0.95599 1.22770 1.02221 0.99814 0.89069 0.85642 1.21365 0.82754 0.79402 0.84761 1.90686 1.25454 1.46186 1.75371 1.43916 1.18358 1.48414 1.21798 1.18020 0.94314 0.90930 0.86881 1.20837 0.99966 0.98414 0.98088 1.18033 0.92536 0.96992 0.95416 1.20959 0.99623 0.94319 0.92659 1.21043 0.96868 1.01301 0.93842 1.28261 0.93798 0.84700 0.62592 1.93500 1.39986 1.68994 1.48620 1.93503 1.39580 1.70172 1.48076 1.21754 1.00653 0.92893 0.94149 1.17632 0.94943 0.98567 0.92975 1.20962 0.97760 0.94861 0.95782 1.21384 0.98025 0.99075 0.93327 0.91811 0.89398 0.90462 0.91059 0.74700 0.83796 0.81349 0.81201 0.83445 0.83556 0.80644 0.83602 0.82462 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 82. 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 -0.69 -25.28 18.00 -20.23 -0.36 -25.64 16 2 C 0.50 16.10 7.38 36.01 0.27 16.36 16 3 O -0.70 -23.72 17.18 -20.23 -0.35 -24.07 16 4 C -0.15 -3.66 3.51 -90.96 -0.32 -3.98 16 5 H 0.09 2.28 7.47 -51.93 -0.39 1.89 16 6 C -0.12 -2.27 7.61 -25.91 -0.20 -2.47 16 7 C -0.12 -1.76 7.63 -25.92 -0.20 -1.96 16 8 C -0.12 -2.15 3.64 -90.96 -0.33 -2.48 16 9 H 0.13 2.36 7.61 -51.93 -0.40 1.97 16 10 C 0.53 8.72 7.19 -10.99 -0.08 8.64 16 11 O -0.50 -10.16 13.30 5.56 0.07 -10.09 16 12 N -0.68 -7.62 5.31 -9.89 -0.05 -7.67 16 13 C 0.20 2.03 6.28 -83.76 -0.53 1.51 16 14 C -0.15 -1.10 9.69 -38.96 -0.38 -1.48 16 15 C -0.03 -0.21 5.74 -106.77 -0.61 -0.82 16 16 C -0.06 -0.30 9.73 -39.53 -0.38 -0.68 16 17 C -0.11 -0.83 9.65 -39.64 -0.38 -1.21 16 18 C 0.32 3.34 9.78 -38.67 -0.38 2.97 16 19 O -0.68 -11.52 17.19 -57.73 -0.99 -12.51 16 20 O -0.68 -11.28 17.20 -57.73 -0.99 -12.28 16 21 C -0.08 -0.70 9.49 -38.78 -0.37 -1.06 16 22 C -0.04 -0.34 5.74 -106.81 -0.61 -0.96 16 23 C -0.08 -0.69 9.74 -39.48 -0.38 -1.08 16 24 C -0.10 -1.15 8.59 -39.75 -0.34 -1.49 16 25 H 0.06 1.09 8.14 -51.93 -0.42 0.67 16 26 H 0.09 1.76 8.01 -51.93 -0.42 1.34 16 27 H 0.08 1.03 8.09 -51.93 -0.42 0.61 16 28 H 0.07 0.82 8.14 -51.93 -0.42 0.39 16 29 H 0.42 3.21 8.82 -40.82 -0.36 2.85 16 30 H 0.14 0.61 8.06 -52.49 -0.42 0.18 16 31 H 0.17 0.28 8.06 -52.49 -0.42 -0.15 16 32 H 0.17 1.17 7.73 -52.49 -0.41 0.76 16 33 H 0.33 4.65 8.90 45.56 0.41 5.05 16 34 H 0.33 4.54 8.90 45.56 0.41 4.95 16 35 H 0.18 1.55 7.73 -52.48 -0.41 1.14 16 36 H 0.15 1.05 8.06 -52.49 -0.42 0.63 16 37 H 0.16 2.24 6.16 -52.48 -0.32 1.92 16 LS Contribution 329.46 15.07 4.96 4.96 Total: -1.00 -45.92 329.46 -7.36 -53.28 By element: Atomic # 1 Polarization: 28.62 SS G_CDS: -4.42 Total: 24.21 kcal Atomic # 6 Polarization: 15.04 SS G_CDS: -5.23 Total: 9.81 kcal Atomic # 7 Polarization: -7.62 SS G_CDS: -0.05 Total: -7.67 kcal Atomic # 8 Polarization: -81.97 SS G_CDS: -2.62 Total: -84.59 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -45.92 -7.36 -53.28 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. REAL300009850711.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 68.371 kcal (2) G-P(sol) polarization free energy of solvation -45.921 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 22.450 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.356 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.277 kcal (6) G-S(sol) free energy of system = (1) + (5) 15.094 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.68 seconds