Wall clock time and date at job start Mon Jan 13 2020 20:05:14 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 1.21565 * 1 3 3 N 1.34781 * 120.00127 * 2 1 4 4 C 1.39720 * 119.99684 * 355.64907 * 3 2 1 5 5 C 1.38707 * 120.12616 * 34.97863 * 4 3 2 6 6 C 1.38166 * 120.05796 * 179.97438 * 5 4 3 7 7 C 1.38463 * 120.30014 * 0.02562 * 6 5 4 8 8 Cl 1.73597 * 119.88061 * 179.97438 * 7 6 5 9 9 C 1.38172 * 120.23845 * 359.97438 * 7 6 5 10 10 C 1.39195 * 119.93929 * 359.74856 * 9 7 6 11 11 C 1.48402 * 120.14652 * 180.27681 * 10 9 7 12 12 N 1.32876 * 126.66146 * 179.97438 * 11 10 9 13 13 N 1.28937 * 107.54583 * 179.86596 * 12 11 10 14 14 N 1.28730 * 109.11386 * 0.39542 * 13 12 11 15 15 N 1.28926 * 109.11682 * 359.75157 * 14 13 12 16 16 C 1.47827 * 119.99940 * 180.02562 * 2 1 3 17 17 C 1.39694 * 120.12816 * 179.97438 * 16 2 1 18 18 C 1.38098 * 120.22745 * 179.97438 * 17 16 2 19 19 C 1.38107 * 120.27378 * 0.02562 * 18 17 16 20 20 C 1.50565 * 132.24871 * 180.02562 * 19 18 17 21 21 O 1.42642 * 109.37295 * 179.97438 * 20 19 18 22 Xx 1.42086 * 108.82594 * 359.97438 * 21 20 19 23 22 O 1.42005 * 126.47357 * 179.97438 * 22 21 20 24 23 C 1.39637 * 119.89262 * 359.97438 * 19 18 17 25 24 C 1.38804 * 120.26464 * 359.72446 * 24 19 18 26 25 H 0.96993 * 119.99774 * 175.36542 * 3 2 1 27 26 H 1.08002 * 119.96998 * 0.02562 * 5 4 3 28 27 H 1.08004 * 119.85216 * 180.02562 * 6 5 4 29 28 H 1.08000 * 120.03320 * 179.97438 * 9 7 6 30 29 H 1.08005 * 119.88530 * 359.97438 * 17 16 2 31 30 H 1.08001 * 119.86430 * 179.97438 * 18 17 16 32 31 H 1.09004 * 109.49542 * 299.98302 * 20 19 18 33 32 H 1.09004 * 109.49937 * 60.04603 * 20 19 18 34 33 H 0.96699 * 113.99642 * 359.96394 * 23 22 21 35 34 H 1.08000 * 120.20272 * 180.27203 * 25 24 19 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 1.2156 0.0000 0.0000 3 7 1.8896 1.1672 0.0000 4 6 1.1940 2.3755 -0.0918 5 6 -0.0479 2.5113 0.5109 6 6 -0.7343 3.7070 0.4197 7 6 -0.1887 4.7747 -0.2727 8 17 -1.0609 6.2717 -0.3810 9 6 1.0475 4.6529 -0.8778 10 6 1.7503 3.4548 -0.7873 11 6 3.0810 3.3209 -1.4303 12 7 3.8599 2.2444 -1.4253 13 7 4.9244 2.5316 -2.0937 14 7 4.8459 3.7475 -2.5093 15 7 3.7277 4.2560 -2.1180 16 6 1.9548 -1.2802 -0.0006 17 6 3.3517 -1.2834 -0.0011 18 6 4.0443 -2.4781 -0.0011 19 6 3.3615 -3.6786 -0.0011 20 6 3.8299 -5.1096 -0.0006 21 8 2.6982 -5.9779 -0.0003 22 8 0.1801 -5.6722 0.0000 23 6 1.9652 -3.6851 -0.0006 24 6 1.2601 -2.4895 0.0057 25 1 2.8571 1.1685 0.0679 26 1 -0.4783 1.6821 1.0527 27 1 -1.7009 3.8092 0.8907 28 1 1.4698 5.4877 -1.4175 29 1 3.8920 -0.3482 -0.0015 30 1 5.1243 -2.4737 -0.0020 31 1 4.4314 -5.2958 -0.8904 32 1 4.4303 -5.2956 0.8899 33 1 0.1102 -6.6366 -0.0009 34 1 0.1801 -2.4957 0.0106 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300019896645.mol2 35 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 20:05:14 Heat of formation + Delta-G solvation = 191.573935 kcal Electronic energy + Delta-G solvation = -27839.247794 eV Core-core repulsion = 23421.564502 eV Total energy + Delta-G solvation = -4417.683292 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.061 amu Computer time = 3.27 seconds Orbital eigenvalues (eV) -41.55312 -40.97077 -39.65373 -38.30245 -36.36088 -35.24908 -34.68254 -32.30658 -32.03646 -31.90846 -31.27665 -31.02151 -29.44842 -28.50272 -26.38880 -23.58198 -23.36402 -22.98637 -22.12771 -20.76953 -20.24100 -20.16353 -18.24869 -17.33231 -16.57253 -16.15231 -15.83729 -15.54643 -15.15666 -15.11151 -14.79198 -14.58507 -14.53346 -14.48548 -14.18745 -13.66180 -13.58633 -13.34711 -13.18807 -12.98637 -12.66456 -12.07221 -12.03867 -11.82819 -11.41407 -10.82830 -10.73936 -10.61491 -10.25470 -10.12281 -9.93381 -9.92649 -9.42564 -9.37635 -9.30794 -9.01115 -8.88464 -8.83436 -8.17028 -7.45357 -5.81345 -2.19836 -0.07256 0.34026 1.18073 1.43325 2.26623 2.29569 2.83988 3.11466 3.58321 3.72684 3.81330 4.08967 4.18060 4.22786 4.31218 4.41586 4.67428 4.80101 5.05542 5.08294 5.25507 5.26398 5.28153 5.35401 5.41352 5.47424 5.51652 5.58511 5.75280 5.99438 6.14654 6.23479 6.29891 6.38523 6.50218 6.95805 7.05487 7.15430 7.31914 7.50505 7.59979 7.95781 8.09782 10.85422 Molecular weight = 343.06amu Principal moments of inertia in cm(-1) A = 0.013423 B = 0.003240 C = 0.002658 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2085.521036 B = 8641.058062 C =10532.561388 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.518 6.518 2 C 0.563 3.437 3 N -0.636 5.636 4 C 0.155 3.845 5 C -0.109 4.109 6 C -0.105 4.105 7 C -0.043 4.043 8 Cl -0.078 7.078 9 C -0.076 4.076 10 C 0.034 3.966 11 C 0.086 3.914 12 N -0.389 5.389 13 N -0.180 5.180 14 N -0.180 5.180 15 N -0.359 5.359 16 C -0.091 4.091 17 C -0.055 4.055 18 C -0.098 4.098 19 C -0.052 4.052 20 C 0.087 3.913 21 O -0.452 6.452 22 O -0.563 6.563 23 C 0.249 3.751 24 C -0.068 4.068 25 H 0.427 0.573 26 H 0.149 0.851 27 H 0.134 0.866 28 H 0.145 0.855 29 H 0.167 0.833 30 H 0.173 0.827 31 H 0.076 0.924 32 H 0.075 0.925 33 H 0.352 0.648 34 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.814 -5.303 7.822 10.191 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 -0.395 6.395 2 C 0.350 3.650 3 N -0.284 5.284 4 C 0.058 3.942 5 C -0.129 4.129 6 C -0.125 4.125 7 C -0.070 4.070 8 Cl -0.050 7.050 9 C -0.098 4.098 10 C 0.028 3.972 11 C -0.192 4.192 12 N -0.255 5.255 13 N -0.170 5.170 14 N -0.171 5.171 15 N -0.224 5.224 16 C -0.095 4.095 17 C -0.073 4.073 18 C -0.116 4.116 19 C -0.053 4.053 20 C 0.006 3.994 21 O -0.392 6.392 22 O -0.395 6.395 23 C 0.235 3.765 24 C -0.086 4.086 25 H 0.272 0.728 26 H 0.166 0.834 27 H 0.152 0.848 28 H 0.163 0.837 29 H 0.184 0.816 30 H 0.191 0.809 31 H 0.093 0.907 32 H 0.093 0.907 33 H 0.188 0.812 34 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges -3.711 -4.799 7.283 9.478 hybrid contribution -0.657 -0.839 0.170 1.079 sum -4.369 -5.638 7.453 10.316 Atomic orbital electron populations 1.90800 1.12782 1.87000 1.48926 1.17786 0.87027 0.83081 0.77128 1.43434 1.12579 1.02949 1.69473 1.17600 0.93465 0.85204 0.97931 1.21059 0.93992 0.97859 0.99981 1.20838 1.00480 0.91339 0.99893 1.20724 0.94411 0.88151 1.03732 1.98340 1.76124 1.33148 1.97355 1.20882 0.92244 0.97712 0.98934 1.17310 0.91468 0.92697 0.95700 1.23483 0.97358 0.91310 1.07043 1.74294 1.02267 1.26903 1.22065 1.77918 1.16268 1.10361 1.12496 1.78013 1.13041 1.04079 1.21987 1.74939 1.03048 1.29254 1.15137 1.19665 0.93084 0.90501 1.06236 1.21968 0.92678 1.00450 0.92195 1.21074 1.01912 0.88241 1.00343 1.23502 0.86413 0.98217 0.97212 1.20714 0.92900 0.84452 1.01376 1.94954 1.19041 1.28021 1.97228 1.93527 1.21051 1.24976 1.99984 1.30399 0.79697 0.58883 1.07559 1.21519 1.05115 0.85414 0.96579 0.72803 0.83378 0.84798 0.83684 0.81566 0.80935 0.90658 0.90741 0.81192 0.80363 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 53. 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 -8.57 13.78 5.31 0.07 -8.49 16 2 C 0.56 8.33 7.61 -12.34 -0.09 8.23 16 3 N -0.64 -10.23 4.69 -10.54 -0.05 -10.28 16 4 C 0.15 2.73 6.31 -83.46 -0.53 2.20 16 5 C -0.11 -1.67 8.68 -39.43 -0.34 -2.01 16 6 C -0.11 -1.49 9.81 -39.52 -0.39 -1.88 16 7 C -0.04 -0.66 6.31 -39.52 -0.25 -0.91 16 8 Cl -0.08 -1.07 28.95 -51.86 -1.50 -2.57 16 9 C -0.08 -1.38 9.47 -39.25 -0.37 -1.75 16 10 C 0.03 0.68 5.89 -104.72 -0.62 0.07 16 11 C 0.09 2.06 7.87 -156.42 -1.23 0.83 16 12 N -0.39 -9.27 9.74 32.13 0.31 -8.96 16 13 N -0.18 -4.74 13.45 60.35 0.81 -3.93 16 14 N -0.18 -4.98 13.45 60.35 0.81 -4.17 16 15 N -0.36 -9.54 12.15 32.13 0.39 -9.15 16 16 C -0.09 -1.09 5.87 -104.97 -0.62 -1.71 16 17 C -0.05 -0.55 9.53 -39.09 -0.37 -0.92 16 18 C -0.10 -0.80 10.02 -39.68 -0.40 -1.19 16 19 C -0.05 -0.53 6.31 -104.21 -0.66 -1.18 16 20 C 0.09 0.95 7.74 35.94 0.28 1.23 16 21 O -0.45 -7.27 15.05 -56.57 -0.85 -8.12 16 22 O -0.56 -9.43 18.54 -56.57 -1.05 -10.48 16 23 C 0.25 3.07 10.26 -38.85 -0.40 2.67 16 24 C -0.07 -0.79 9.64 -38.92 -0.38 -1.17 16 25 H 0.43 6.83 4.52 -40.82 -0.18 6.65 16 26 H 0.15 2.16 6.22 -52.49 -0.33 1.83 16 27 H 0.13 1.53 8.06 -52.48 -0.42 1.11 16 28 H 0.15 2.69 7.88 -52.49 -0.41 2.28 16 29 H 0.17 1.73 6.40 -52.48 -0.34 1.39 16 30 H 0.17 0.87 8.06 -52.49 -0.42 0.45 16 31 H 0.08 0.71 8.14 -51.93 -0.42 0.29 16 32 H 0.08 0.66 8.14 -51.93 -0.42 0.24 16 33 H 0.35 4.67 9.30 45.56 0.42 5.09 16 34 H 0.18 2.08 7.65 -52.49 -0.40 1.68 16 LS Contribution 325.54 15.07 4.91 4.91 Total: -1.00 -32.30 325.54 -5.44 -37.73 By element: Atomic # 1 Polarization: 23.93 SS G_CDS: -2.93 Total: 21.00 kcal Atomic # 6 Polarization: 8.87 SS G_CDS: -6.36 Total: 2.51 kcal Atomic # 7 Polarization: -38.77 SS G_CDS: 2.28 Total: -36.49 kcal Atomic # 8 Polarization: -25.27 SS G_CDS: -1.83 Total: -27.09 kcal Atomic # 17 Polarization: -1.07 SS G_CDS: -1.50 Total: -2.57 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -32.30 -5.44 -37.73 kcal The number of atoms in the molecule is 34 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. REAL300019896645.mol2 35 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 229.308 kcal (2) G-P(sol) polarization free energy of solvation -32.299 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 197.009 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.435 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.734 kcal (6) G-S(sol) free energy of system = (1) + (5) 191.574 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.27 seconds