Wall clock time and date at job start Mon Jan 13 2020 19:33:51 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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=WATER 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 19:33:51 Heat of formation + Delta-G solvation = 99.233607 kcal Electronic energy + Delta-G solvation = -23377.240410 eV Core-core repulsion = 19517.182057 eV Total energy + Delta-G solvation = -3860.058353 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 = 4.79 seconds Orbital eigenvalues (eV) -43.38083 -42.05225 -40.31591 -37.28766 -36.04901 -35.73300 -33.06003 -32.91352 -32.35399 -32.06097 -31.97636 -29.49239 -28.13004 -24.94938 -24.25063 -23.43311 -22.99662 -21.86342 -21.54352 -21.39606 -18.78244 -18.17306 -17.40621 -16.99568 -16.58317 -16.43330 -16.20396 -16.08499 -15.57275 -15.18447 -15.11965 -15.03327 -14.66167 -14.53930 -14.31542 -14.12850 -13.47230 -13.29680 -13.16573 -13.07911 -12.93734 -12.50442 -12.34360 -11.79588 -11.61928 -11.29577 -11.14684 -10.88232 -10.75286 -10.73568 -10.70962 -10.60213 -9.93624 -9.76340 -9.56350 -6.55133 -2.73536 -0.54921 -0.35669 1.32603 1.66801 2.09443 2.10318 2.18865 2.91605 3.16085 3.34205 3.59870 3.62776 3.71114 3.76760 3.99729 4.03685 4.14424 4.19010 4.35092 4.43345 4.46922 4.51370 4.59235 4.66172 4.70136 4.75394 4.81847 4.90045 4.92598 4.95907 5.02892 5.30874 5.33403 5.38611 5.47651 5.59960 5.98277 6.19985 6.26754 6.78859 6.95720 8.98912 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 -0.568 6.568 2 C 0.507 3.493 3 C -0.116 4.116 4 C -0.090 4.090 5 C 0.003 3.997 6 C 0.061 3.939 7 N -0.410 5.410 8 N -0.224 5.224 9 N -0.225 5.225 10 N -0.413 5.413 11 N -0.646 5.646 12 C 0.187 3.813 13 C -0.095 4.095 14 C -0.023 4.023 15 C -0.088 4.088 16 C -0.106 4.106 17 C 0.016 3.984 18 O -0.446 6.446 19 O -0.858 6.858 20 C 0.258 3.742 21 C -0.160 4.160 22 H 0.141 0.859 23 H 0.150 0.850 24 H 0.037 0.963 25 H 0.030 0.970 26 H 0.097 0.903 27 H 0.102 0.898 28 H 0.449 0.551 29 H 0.221 0.779 30 H 0.242 0.758 31 H 0.161 0.839 32 H 0.109 0.891 33 H 0.174 0.826 34 H 0.090 0.910 35 H 0.303 0.697 36 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.868 -37.980 -6.967 43.892 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 -0.445 6.445 2 C 0.297 3.703 3 C -0.155 4.155 4 C -0.130 4.130 5 C -0.037 4.037 6 C -0.222 4.222 7 N -0.274 5.274 8 N -0.216 5.216 9 N -0.217 5.217 10 N -0.277 5.277 11 N -0.296 5.296 12 C 0.090 3.910 13 C -0.114 4.114 14 C -0.040 4.040 15 C -0.089 4.089 16 C -0.142 4.142 17 C -0.065 4.065 18 O -0.391 6.391 19 O -0.684 6.684 20 C 0.248 3.752 21 C -0.181 4.181 22 H 0.159 0.841 23 H 0.168 0.832 24 H 0.056 0.944 25 H 0.049 0.951 26 H 0.115 0.885 27 H 0.120 0.880 28 H 0.293 0.707 29 H 0.238 0.762 30 H 0.258 0.742 31 H 0.178 0.822 32 H 0.127 0.873 33 H 0.189 0.811 34 H 0.106 0.894 35 H 0.133 0.867 36 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 19.876 -36.596 -7.236 42.269 hybrid contribution -2.019 0.339 1.423 2.493 sum 17.857 -36.257 -5.813 40.832 Atomic orbital electron populations 1.90859 1.17326 1.87854 1.48437 1.21801 0.87880 0.87145 0.73485 1.21683 0.98150 0.86554 1.09112 1.21122 0.97822 0.93413 1.00661 1.19698 0.93090 0.86462 1.04469 1.26533 1.05430 1.03761 0.86486 1.74529 1.12922 1.08921 1.31024 1.77857 1.19142 1.18483 1.06115 1.77868 1.19345 1.18345 1.06162 1.74546 1.13068 1.08897 1.31211 1.43423 1.12173 1.01725 1.72301 1.17584 0.88724 0.89187 0.95482 1.22108 1.03932 0.90041 0.95336 1.21783 0.86284 1.00098 0.95862 1.21030 0.95647 0.95971 0.96300 1.21620 0.98163 0.93205 1.01230 1.23432 0.92738 0.92281 0.98066 1.95194 1.30009 1.25039 1.88842 1.93541 1.34332 1.62170 1.78310 1.29403 0.52768 0.96332 0.96651 1.21439 0.95641 0.97749 1.03223 0.84077 0.83242 0.94391 0.95114 0.88469 0.88008 0.70693 0.76216 0.74238 0.82178 0.87297 0.81110 0.89386 0.86683 0.84859 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 73. 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 -0.57 -21.61 13.42 -3.03 -0.04 -21.65 16 2 C 0.51 11.46 7.68 87.66 0.67 12.14 16 3 C -0.12 -2.08 5.70 29.85 0.17 -1.91 16 4 C -0.09 -3.18 4.49 30.59 0.14 -3.04 16 5 C 0.00 0.12 5.84 29.85 0.17 0.29 16 6 C 0.06 3.47 7.62 138.59 1.06 4.53 16 7 N -0.41 -25.82 12.43 -51.29 -0.64 -26.45 16 8 N -0.22 -15.19 13.47 37.02 0.50 -14.69 16 9 N -0.23 -15.35 13.47 37.02 0.50 -14.85 16 10 N -0.41 -26.33 12.43 -51.29 -0.64 -26.96 16 11 N -0.65 -6.79 5.34 -303.58 -1.62 -8.41 16 12 C 0.19 2.41 6.30 38.11 0.24 2.65 16 13 C -0.10 0.04 9.95 22.45 0.22 0.27 16 14 C -0.02 0.05 9.72 22.24 0.22 0.27 16 15 C -0.09 -0.86 5.79 -19.68 -0.11 -0.98 16 16 C -0.11 -0.53 5.95 29.63 0.18 -0.35 16 17 C 0.02 0.25 7.07 71.85 0.51 0.76 16 18 O -0.45 -15.71 14.34 -127.95 -1.83 -17.55 16 19 O -0.86 -48.24 17.84 -127.95 -2.28 -50.52 16 20 C 0.26 6.77 9.43 22.68 0.21 6.99 16 21 C -0.16 -4.35 8.50 22.48 0.19 -4.16 16 22 H 0.14 1.51 8.14 -2.39 -0.02 1.49 16 23 H 0.15 1.36 8.14 -2.39 -0.02 1.34 16 24 H 0.04 1.56 8.10 -2.39 -0.02 1.54 16 25 H 0.03 1.30 8.10 -2.39 -0.02 1.28 16 26 H 0.10 3.13 8.14 -2.39 -0.02 3.11 16 27 H 0.10 3.18 8.14 -2.39 -0.02 3.16 16 28 H 0.45 -0.59 8.82 -92.71 -0.82 -1.41 16 29 H 0.22 -2.51 8.06 -2.91 -0.02 -2.54 16 30 H 0.24 -3.50 8.06 -2.91 -0.02 -3.52 16 31 H 0.16 -1.08 8.12 -2.38 -0.02 -1.10 16 32 H 0.11 0.44 8.14 -2.39 -0.02 0.42 16 33 H 0.17 1.35 8.14 -2.39 -0.02 1.33 16 34 H 0.09 1.32 8.14 -2.39 -0.02 1.30 16 35 H 0.30 16.14 9.26 -74.05 -0.69 15.46 16 36 H 0.13 5.37 6.18 -2.91 -0.02 5.35 16 Total: -1.00 -132.45 318.47 -3.95 -136.40 By element: Atomic # 1 Polarization: 29.00 SS G_CDS: -1.76 Total: 27.23 kcal Atomic # 6 Polarization: 13.59 SS G_CDS: 3.87 Total: 17.46 kcal Atomic # 7 Polarization: -89.48 SS G_CDS: -1.90 Total: -91.37 kcal Atomic # 8 Polarization: -85.56 SS G_CDS: -4.16 Total: -89.72 kcal Total: -132.45 -3.95 -136.40 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 235.636 kcal (2) G-P(sol) polarization free energy of solvation -132.448 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 103.188 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.954 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -136.403 kcal (6) G-S(sol) free energy of system = (1) + (5) 99.234 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.79 seconds