Wall clock time and date at job start Mon Jan 13 2020 19:33:55 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 1.21282 * 1 3 3 C 1.50706 * 120.00132 * 2 1 4 4 C 1.52996 * 109.47092 * 0.02562 * 3 2 1 5 5 C 1.52997 * 109.47159 * 179.97438 * 4 3 2 6 6 C 1.50703 * 109.47435 * 179.97438 * 5 4 3 7 7 N 1.32102 * 126.53445 * 269.69032 * 6 5 4 8 8 N 1.28940 * 107.64164 * 179.86711 * 7 6 5 9 9 N 1.28785 * 108.89069 * 0.39854 * 8 7 6 10 10 N 1.28940 * 108.89476 * 359.74968 * 9 8 7 11 11 N 1.34778 * 119.99999 * 180.02562 * 2 1 3 12 12 C 1.39960 * 119.99853 * 4.61829 * 11 2 1 13 13 C 1.38953 * 120.08797 * 144.92906 * 12 11 2 14 14 C 1.38256 * 120.48685 * 180.02562 * 13 12 11 15 15 C 1.38092 * 120.15415 * 0.02562 * 14 13 12 16 16 C 1.50450 * 120.26198 * 179.82275 * 15 14 13 17 17 C 1.52592 * 111.14642 * 157.03109 * 16 15 14 18 18 O 1.43321 * 110.33483 * 55.84687 * 17 16 15 19 Xx 1.43362 * 111.32756 * 294.30465 * 18 17 16 20 19 O 1.41997 * 122.03396 * 221.24494 * 19 18 17 21 20 C 1.39466 * 119.39275 * 359.93886 * 15 14 13 22 21 C 1.38654 * 120.10828 * 325.02892 * 12 11 2 23 22 H 1.08996 * 109.46593 * 120.00384 * 3 2 1 24 23 H 1.08995 * 109.46984 * 240.00507 * 3 2 1 25 24 H 1.08997 * 109.47265 * 299.99986 * 4 3 2 26 25 H 1.09003 * 109.47087 * 59.99789 * 4 3 2 27 26 H 1.08997 * 109.47366 * 300.00347 * 5 4 3 28 27 H 1.09003 * 109.46948 * 60.00127 * 5 4 3 29 28 H 0.97000 * 120.00164 * 184.63450 * 11 2 1 30 29 H 1.08002 * 119.75396 * 0.05997 * 13 12 11 31 30 H 1.08003 * 119.92194 * 180.02562 * 14 13 12 32 31 H 1.09004 * 109.13640 * 36.61962 * 16 15 14 33 32 H 1.09003 * 109.13680 * 277.44438 * 16 15 14 34 33 H 1.08991 * 109.32859 * 176.11265 * 17 16 15 35 34 H 1.09002 * 109.32163 * 295.58436 * 17 16 15 36 35 H 0.96704 * 114.00007 * 359.97438 * 20 19 18 37 36 H 1.08001 * 120.23245 * 359.93243 * 22 12 11 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7372 3.7930 0.0013 6 6 0.7580 4.9386 0.0013 7 7 0.2517 5.5404 -1.0601 8 7 -0.5450 6.4642 -0.6427 9 7 -0.5457 6.4637 0.6452 10 7 0.2466 5.5360 1.0627 11 7 1.8867 -1.1672 -0.0005 12 6 1.1903 -2.3773 -0.0987 13 6 1.7426 -3.4443 -0.7967 14 6 1.0617 -4.6431 -0.8993 15 6 -0.1773 -4.7900 -0.3073 16 6 -0.9222 -6.0922 -0.4208 17 6 -1.9335 -6.2483 0.7112 18 8 -2.8313 -5.1314 0.7345 19 8 -2.7030 -2.9511 1.9431 20 6 -0.7320 -3.7198 0.3941 21 6 -0.0536 -2.5143 0.4985 22 1 2.5930 1.3627 0.8899 23 1 2.5929 1.3629 -0.8900 24 1 0.3452 2.4105 -0.8891 25 1 0.3458 2.4101 0.8909 26 1 2.3639 3.8503 0.8912 27 1 2.3638 3.8512 -0.8887 28 1 2.8543 -1.1686 0.0674 29 1 2.7113 -3.3364 -1.2620 30 1 1.4997 -5.4667 -1.4437 31 1 -0.2098 -6.9162 -0.3795 32 1 -1.4472 -6.1215 -1.3756 33 1 -2.5029 -7.1657 0.5623 34 1 -1.4043 -6.3057 1.6623 35 1 -3.5745 -3.1898 2.2875 36 1 -0.4896 -1.6893 1.0422 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300019841811.mol2 37 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 19:33:55 Heat of formation + Delta-G solvation = 143.053414 kcal Electronic energy + Delta-G solvation = -23375.340240 eV Core-core repulsion = 19517.182057 eV Total energy + Delta-G solvation = -3858.158183 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.131 amu Computer time = 1.12 seconds Orbital eigenvalues (eV) -41.18810 -40.93282 -39.39644 -36.35520 -34.74431 -34.58053 -32.06034 -31.81014 -31.26280 -30.44145 -30.25352 -28.34749 -26.66040 -23.89797 -23.42064 -22.18688 -21.08646 -20.55105 -20.50499 -19.33108 -17.97258 -17.27772 -16.53877 -16.16625 -15.64576 -15.41013 -14.77445 -14.53909 -14.42737 -14.13777 -14.04266 -13.90620 -13.63180 -13.42922 -13.41903 -12.71878 -12.36445 -12.30079 -12.16331 -11.98108 -11.41030 -11.00697 -10.93181 -10.52497 -10.30545 -10.17119 -9.83955 -9.79564 -9.71788 -8.87597 -8.80577 -8.65111 -8.25672 -8.22832 -7.53955 -5.43526 -1.92942 0.26869 0.43287 2.21407 2.44830 2.84402 3.87193 3.88002 4.17755 4.22961 4.36873 4.41913 4.54386 4.64942 4.71976 4.79344 5.00188 5.02825 5.08312 5.11243 5.18430 5.38510 5.44807 5.48606 5.53130 5.59979 5.73145 5.81431 5.98719 6.07052 6.10047 6.24093 6.30845 6.51224 6.81662 6.85346 7.51035 7.61911 7.74181 8.11372 8.21615 8.71163 11.46893 Molecular weight = 289.13amu Principal moments of inertia in cm(-1) A = 0.024149 B = 0.003069 C = 0.002810 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1159.171819 B = 9120.108367 C = 9963.449458 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.499 6.499 2 C 0.510 3.490 3 C -0.133 4.133 4 C -0.097 4.097 5 C 0.001 3.999 6 C 0.053 3.947 7 N -0.391 5.391 8 N -0.200 5.200 9 N -0.200 5.200 10 N -0.390 5.390 11 N -0.674 5.674 12 C 0.190 3.810 13 C -0.140 4.140 14 C -0.062 4.062 15 C -0.104 4.104 16 C -0.102 4.102 17 C 0.046 3.954 18 O -0.437 6.437 19 O -0.593 6.593 20 C 0.254 3.746 21 C -0.120 4.120 22 H 0.101 0.899 23 H 0.101 0.899 24 H 0.071 0.929 25 H 0.071 0.929 26 H 0.067 0.933 27 H 0.067 0.933 28 H 0.420 0.580 29 H 0.154 0.846 30 H 0.162 0.838 31 H 0.091 0.909 32 H 0.091 0.909 33 H 0.109 0.891 34 H 0.055 0.945 35 H 0.343 0.657 36 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.754 -31.499 -2.371 34.066 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 -0.371 6.371 2 C 0.299 3.701 3 C -0.173 4.173 4 C -0.136 4.136 5 C -0.039 4.039 6 C -0.229 4.229 7 N -0.255 5.255 8 N -0.191 5.191 9 N -0.191 5.191 10 N -0.255 5.255 11 N -0.322 5.322 12 C 0.094 3.906 13 C -0.161 4.161 14 C -0.081 4.081 15 C -0.106 4.106 16 C -0.139 4.139 17 C -0.037 4.037 18 O -0.376 6.376 19 O -0.422 6.422 20 C 0.239 3.761 21 C -0.140 4.140 22 H 0.119 0.881 23 H 0.120 0.880 24 H 0.090 0.910 25 H 0.090 0.910 26 H 0.085 0.915 27 H 0.085 0.915 28 H 0.258 0.742 29 H 0.171 0.829 30 H 0.180 0.820 31 H 0.109 0.891 32 H 0.110 0.890 33 H 0.125 0.875 34 H 0.073 0.927 35 H 0.178 0.822 36 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 11.620 -30.161 -2.624 32.428 hybrid contribution -0.109 -0.953 0.534 1.098 sum 11.510 -31.114 -2.090 33.241 Atomic orbital electron populations 1.90808 1.14073 1.86898 1.45313 1.21480 0.88733 0.85330 0.74516 1.21773 0.99978 0.90630 1.04920 1.21340 0.96976 0.91157 1.04151 1.19330 0.94283 0.88963 1.01368 1.25175 1.06127 1.03339 0.88248 1.74588 1.12386 1.08548 1.30004 1.77917 1.17988 1.17264 1.05976 1.77919 1.18149 1.17098 1.05961 1.74594 1.12436 1.08443 1.30001 1.43777 1.11086 1.03350 1.74005 1.17261 0.90881 0.87306 0.95199 1.21280 1.02552 0.92587 0.99635 1.20723 0.90010 0.98431 0.98894 1.20203 0.94612 0.97430 0.98320 1.21476 0.97568 0.92582 1.02290 1.22401 0.92269 0.93256 0.95785 1.95057 1.26031 1.21619 1.94901 1.93546 1.37944 1.39970 1.70751 1.29540 0.60655 0.92801 0.93127 1.21360 0.93166 0.98321 1.01147 0.88069 0.88039 0.91042 0.91021 0.91452 0.91463 0.74194 0.82865 0.82020 0.89059 0.89036 0.87516 0.92705 0.82212 0.80021 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -0.50 -8.59 13.42 5.56 0.07 -8.52 16 2 C 0.51 6.06 7.68 -10.98 -0.08 5.98 16 3 C -0.13 -1.43 5.70 -27.88 -0.16 -1.59 16 4 C -0.10 -1.71 4.49 -26.73 -0.12 -1.83 16 5 C 0.00 0.03 5.84 -27.88 -0.16 -0.13 16 6 C 0.05 1.51 7.62 -156.73 -1.19 0.32 16 7 N -0.39 -12.16 12.43 32.44 0.40 -11.76 16 8 N -0.20 -6.61 13.47 60.35 0.81 -5.80 16 9 N -0.20 -6.62 13.47 60.35 0.81 -5.80 16 10 N -0.39 -12.17 12.43 32.44 0.40 -11.77 16 11 N -0.67 -5.00 5.34 -9.88 -0.05 -5.06 16 12 C 0.19 1.60 6.30 -83.73 -0.53 1.08 16 13 C -0.14 -0.67 9.95 -39.31 -0.39 -1.06 16 14 C -0.06 -0.28 9.72 -39.63 -0.39 -0.66 16 15 C -0.10 -0.84 5.79 -104.34 -0.60 -1.44 16 16 C -0.10 -0.67 5.95 -28.21 -0.17 -0.84 16 17 C 0.05 0.45 7.07 36.95 0.26 0.71 16 18 O -0.44 -7.00 14.34 -57.22 -0.82 -7.83 16 19 O -0.59 -11.45 17.84 -57.22 -1.02 -12.47 16 20 C 0.25 3.16 9.43 -38.95 -0.37 2.79 16 21 C -0.12 -1.48 8.50 -39.25 -0.33 -1.82 16 22 H 0.10 0.82 8.14 -51.93 -0.42 0.40 16 23 H 0.10 0.81 8.14 -51.93 -0.42 0.39 16 24 H 0.07 1.43 8.10 -51.93 -0.42 1.01 16 25 H 0.07 1.44 8.10 -51.93 -0.42 1.02 16 26 H 0.07 1.20 8.14 -51.93 -0.42 0.78 16 27 H 0.07 1.20 8.14 -51.93 -0.42 0.77 16 28 H 0.42 1.27 8.82 -40.82 -0.36 0.91 16 29 H 0.15 0.20 8.06 -52.49 -0.42 -0.22 16 30 H 0.16 0.12 8.06 -52.48 -0.42 -0.30 16 31 H 0.09 0.27 8.12 -51.93 -0.42 -0.15 16 32 H 0.09 0.58 8.14 -51.93 -0.42 0.16 16 33 H 0.11 0.79 8.14 -51.93 -0.42 0.36 16 34 H 0.06 0.52 8.14 -51.93 -0.42 0.09 16 35 H 0.34 5.62 9.26 45.56 0.42 6.04 16 36 H 0.18 2.88 6.18 -52.49 -0.32 2.55 16 LS Contribution 318.47 15.07 4.80 4.80 Total: -1.00 -44.73 318.47 -4.15 -48.89 By element: Atomic # 1 Polarization: 19.15 SS G_CDS: -5.33 Total: 13.82 kcal Atomic # 6 Polarization: 5.73 SS G_CDS: -4.23 Total: 1.50 kcal Atomic # 7 Polarization: -42.56 SS G_CDS: 2.38 Total: -40.18 kcal Atomic # 8 Polarization: -27.05 SS G_CDS: -1.77 Total: -28.81 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -44.73 -4.15 -48.89 kcal The number of atoms in the molecule is 36 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. REAL300019841811.mol2 37 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 191.941 kcal (2) G-P(sol) polarization free energy of solvation -44.733 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 147.208 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.154 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.888 kcal (6) G-S(sol) free energy of system = (1) + (5) 143.053 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.12 seconds