Wall clock time and date at job start Mon Jan 13 2020 18:52:19 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 1.21520 * 1 3 3 N 1.34770 * 120.00331 * 2 1 4 4 C 1.46496 * 119.99893 * 0.02562 * 3 2 1 5 5 C 1.50694 * 109.47223 * 274.99696 * 4 3 2 6 6 N 1.32501 * 126.60605 * 314.69146 * 5 4 3 7 7 N 1.28940 * 107.59504 * 179.87074 * 6 5 4 8 8 N 1.28760 * 109.00791 * 0.39366 * 7 6 5 9 9 N 1.28933 * 109.00586 * 359.75578 * 8 7 6 10 10 C 1.50705 * 109.46767 * 154.99928 * 4 3 2 11 11 C 1.38223 * 119.97477 * 219.99675 * 10 4 3 12 12 C 1.38260 * 120.06194 * 179.97438 * 11 10 4 13 13 C 1.38273 * 120.01120 * 0.30714 * 12 11 10 14 14 Cl 1.73599 * 120.02609 * 179.72382 * 13 12 11 15 15 C 1.38598 * 119.94982 * 359.41772 * 13 12 11 16 16 F 1.35103 * 120.02891 * 180.27917 * 15 13 12 17 17 C 1.38239 * 119.97543 * 39.98001 * 10 4 3 18 18 C 1.48096 * 119.99305 * 180.02562 * 2 1 3 19 19 C 1.39514 * 119.96393 * 179.71932 * 18 2 1 20 20 C 1.37985 * 119.91424 * 179.76313 * 19 18 2 21 21 C 1.39049 * 119.90213 * 0.51821 * 20 19 18 22 Xx 1.57084 * 132.77381 * 179.74033 * 21 20 19 23 22 O 1.42008 * 126.46934 * 359.97438 * 22 21 20 24 23 O 1.42081 * 107.05617 * 179.97438 * 22 21 20 25 24 C 1.42653 * 108.79549 * 359.97438 * 24 22 21 26 25 C 1.39474 * 120.34882 * 359.74001 * 21 20 19 27 26 C 1.37860 * 119.79927 * 359.97438 * 26 21 20 28 27 H 0.97000 * 119.99900 * 180.02562 * 3 2 1 29 28 H 1.08999 * 109.46904 * 35.00293 * 4 3 2 30 29 H 1.08002 * 119.96715 * 0.02562 * 11 10 4 31 30 H 1.08002 * 119.99108 * 180.02562 * 12 11 10 32 31 H 1.08000 * 120.00445 * 359.97438 * 17 10 4 33 32 H 1.08008 * 120.04260 * 0.02562 * 19 18 2 34 33 H 1.08001 * 120.04784 * 180.23151 * 20 19 18 35 34 H 0.96703 * 113.99354 * 180.02562 * 23 22 21 36 35 H 1.08996 * 109.50137 * 240.02000 * 25 24 22 37 36 H 1.08995 * 109.50147 * 119.98580 * 25 24 22 38 37 H 1.08004 * 120.01299 * 179.97438 * 27 26 21 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 1.2152 0.0000 0.0000 3 7 1.8891 1.1671 0.0000 4 6 1.1567 2.4358 0.0006 5 6 0.7978 2.8093 -1.4146 6 7 1.5957 2.7602 -2.4713 7 7 0.9152 3.1565 -3.4923 8 7 -0.2765 3.4592 -3.1101 9 7 -0.3748 3.2556 -1.8407 10 6 2.0211 3.5145 0.6010 11 6 1.4634 4.4565 1.4449 12 6 2.2548 5.4466 1.9971 13 6 3.6043 5.4991 1.7005 14 17 4.5970 6.7463 2.3880 15 6 4.1652 4.5514 0.8590 16 9 5.4847 4.5978 0.5726 17 6 3.3712 3.5609 0.3076 18 6 1.9555 -1.2826 -0.0006 19 6 3.3507 -1.2819 -0.0065 20 6 4.0394 -2.4776 -0.0021 21 6 3.3410 -3.6799 -0.0026 22 8 5.1416 -5.6531 -0.0050 23 8 2.6260 -5.9787 -0.0033 24 6 1.4879 -5.1187 -0.0014 25 6 1.9462 -3.6847 -0.0022 26 6 1.2570 -2.4907 -0.0006 27 1 2.8591 1.1670 -0.0004 28 1 0.2463 2.3295 0.5904 29 1 0.4085 4.4186 1.6737 30 1 1.8179 6.1818 2.6567 31 1 3.8063 2.8241 -0.3513 32 1 3.8909 -0.3467 -0.0102 33 1 5.1194 -2.4795 -0.0029 34 1 5.2191 -6.6171 -0.0060 35 1 0.8890 -5.3098 0.8890 36 1 0.8871 -5.3082 -0.8909 37 1 0.1770 -2.4904 -0.0007 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019764245.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 18:52:19 Heat of formation + Delta-G solvation = 147.701849 kcal Electronic energy + Delta-G solvation = -32295.599249 eV Core-core repulsion = 27251.021926 eV Total energy + Delta-G solvation = -5044.577323 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 375.067 amu Computer time = 2.54 seconds Orbital eigenvalues (eV) -49.01711 -41.31873 -40.76520 -39.60465 -38.72941 -36.80657 -35.40871 -35.20306 -32.35540 -32.16813 -31.88767 -30.91404 -30.75551 -30.64204 -29.54917 -26.41672 -25.82590 -23.94250 -23.05844 -22.48988 -22.13384 -20.82694 -20.39829 -19.67344 -18.62073 -17.42664 -16.84502 -16.55900 -16.36500 -15.85689 -15.59108 -15.50335 -15.44375 -15.26733 -15.10194 -14.82944 -14.39823 -14.30730 -14.15691 -14.02356 -13.76151 -13.65707 -13.34067 -13.17168 -13.10383 -12.89575 -12.22873 -12.07030 -11.90240 -11.60396 -11.48060 -11.07024 -10.79331 -10.38181 -10.23908 -10.16980 -9.95112 -9.50837 -9.37709 -9.15925 -9.08009 -8.96407 -8.67321 -8.54033 -8.49181 -7.86560 -5.88359 -2.25730 -0.12670 0.29141 0.78841 0.97413 1.84835 2.22190 2.75138 3.17839 3.31183 3.68447 3.71439 3.88341 4.02758 4.10551 4.11464 4.27811 4.41014 4.49007 4.63249 4.74556 4.97108 5.03286 5.06315 5.13120 5.23180 5.25521 5.34823 5.36833 5.39950 5.43630 5.54157 5.64404 5.69557 5.81901 5.89585 6.15134 6.16472 6.36504 6.54203 7.09232 7.15010 7.39421 7.81741 7.82472 8.04114 8.41138 11.18342 Molecular weight = 375.07amu Principal moments of inertia in cm(-1) A = 0.009251 B = 0.002731 C = 0.002318 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3025.974462 B =10248.744480 C =12078.135359 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 0.562 3.438 3 N -0.702 5.702 4 C 0.304 3.696 5 C 0.036 3.964 6 N -0.373 5.373 7 N -0.192 5.192 8 N -0.191 5.191 9 N -0.367 5.367 10 C -0.040 4.040 11 C -0.098 4.098 12 C -0.081 4.081 13 C -0.076 4.076 14 Cl -0.057 7.057 15 C 0.111 3.889 16 F -0.127 7.127 17 C -0.124 4.124 18 C -0.103 4.103 19 C -0.049 4.049 20 C -0.124 4.124 21 C 0.274 3.726 22 O -0.570 6.570 23 O -0.442 6.442 24 C 0.089 3.911 25 C -0.082 4.082 26 C -0.039 4.039 27 H 0.398 0.602 28 H 0.115 0.885 29 H 0.145 0.855 30 H 0.145 0.855 31 H 0.146 0.854 32 H 0.166 0.834 33 H 0.174 0.826 34 H 0.352 0.648 35 H 0.076 0.924 36 H 0.076 0.924 37 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.066 -3.028 13.830 15.823 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 -0.385 6.385 2 C 0.346 3.654 3 N -0.354 5.354 4 C 0.197 3.803 5 C -0.246 4.246 6 N -0.238 5.238 7 N -0.184 5.184 8 N -0.182 5.182 9 N -0.233 5.233 10 C -0.042 4.042 11 C -0.116 4.116 12 C -0.100 4.100 13 C -0.104 4.104 14 Cl -0.028 7.028 15 C 0.091 3.909 16 F -0.106 7.106 17 C -0.143 4.143 18 C -0.106 4.106 19 C -0.068 4.068 20 C -0.142 4.142 21 C 0.259 3.741 22 O -0.403 6.403 23 O -0.383 6.383 24 C 0.007 3.993 25 C -0.082 4.082 26 C -0.058 4.058 27 H 0.234 0.766 28 H 0.133 0.867 29 H 0.163 0.837 30 H 0.163 0.837 31 H 0.164 0.836 32 H 0.184 0.816 33 H 0.191 0.809 34 H 0.188 0.812 35 H 0.093 0.907 36 H 0.094 0.906 37 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 6.128 -2.103 12.815 14.360 hybrid contribution 1.460 -1.046 0.519 1.870 sum 7.588 -3.149 13.334 15.662 Atomic orbital electron populations 1.90859 1.12730 1.86879 1.48018 1.17810 0.87281 0.82931 0.77347 1.45802 1.10093 1.05119 1.74379 1.17364 0.93259 0.79014 0.90706 1.25227 0.91471 1.11939 0.95939 1.74687 1.30554 1.21928 0.96676 1.77950 1.00319 1.17542 1.22554 1.77979 1.14886 1.21410 1.03963 1.74794 1.22953 1.19594 1.05909 1.19795 0.92843 0.96826 0.94755 1.21069 1.00842 0.93664 0.96073 1.20919 0.90427 0.98843 0.99767 1.20977 0.93349 0.94084 1.01962 1.98374 1.69549 1.51487 1.83385 1.17278 0.78653 0.96527 0.98469 1.91536 1.31099 1.95949 1.91994 1.20897 0.93637 0.99202 1.00586 1.20335 0.93546 0.94750 1.01948 1.21356 0.92590 0.95529 0.97295 1.21559 1.04672 0.86038 1.01906 1.30956 0.80079 0.59363 1.03684 1.93503 1.21720 1.25051 1.99989 1.94942 1.18635 1.27428 1.97288 1.20683 0.92682 0.84295 1.01616 1.23130 0.86615 0.97778 1.00723 1.21149 1.02343 0.87390 0.94871 0.76570 0.86710 0.83688 0.83723 0.83630 0.81645 0.80867 0.81157 0.90673 0.90621 0.80598 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 -0.51 -9.49 16.00 5.35 0.09 -9.40 16 2 C 0.56 8.20 7.74 -12.22 -0.09 8.11 16 3 N -0.70 -9.89 4.96 -56.94 -0.28 -10.18 16 4 C 0.30 5.28 2.71 -70.24 -0.19 5.09 16 5 C 0.04 0.87 7.16 -156.00 -1.12 -0.24 16 6 N -0.37 -9.81 12.45 32.58 0.41 -9.41 16 7 N -0.19 -5.66 13.46 60.35 0.81 -4.85 16 8 N -0.19 -5.71 13.46 60.35 0.81 -4.89 16 9 N -0.37 -10.21 12.45 32.58 0.41 -9.81 16 10 C -0.04 -0.59 4.94 -104.62 -0.52 -1.11 16 11 C -0.10 -1.24 9.67 -39.58 -0.38 -1.62 16 12 C -0.08 -0.92 9.83 -39.56 -0.39 -1.31 16 13 C -0.08 -0.95 6.33 -39.44 -0.25 -1.20 16 14 Cl -0.06 -0.65 28.62 -51.86 -1.48 -2.14 16 15 C 0.11 1.50 7.28 -39.39 -0.29 1.21 16 16 F -0.13 -1.75 16.84 2.25 0.04 -1.71 16 17 C -0.12 -1.71 9.03 -39.52 -0.36 -2.07 16 18 C -0.10 -1.09 5.88 -104.89 -0.62 -1.71 16 19 C -0.05 -0.38 9.53 -39.20 -0.37 -0.76 16 20 C -0.12 -0.98 10.08 -39.37 -0.40 -1.37 16 21 C 0.27 2.97 10.27 -38.82 -0.40 2.57 16 22 O -0.57 -8.80 18.54 -56.57 -1.05 -9.85 16 23 O -0.44 -6.92 15.05 -56.57 -0.85 -7.77 16 24 C 0.09 0.99 7.74 35.93 0.28 1.27 16 25 C -0.08 -0.83 6.30 -104.37 -0.66 -1.49 16 26 C -0.04 -0.39 9.58 -39.23 -0.38 -0.76 16 27 H 0.40 4.29 4.89 -40.82 -0.20 4.09 16 28 H 0.12 2.01 7.44 -51.93 -0.39 1.63 16 29 H 0.15 1.61 8.03 -52.49 -0.42 1.19 16 30 H 0.15 1.26 8.06 -52.49 -0.42 0.83 16 31 H 0.15 1.88 6.91 -52.49 -0.36 1.52 16 32 H 0.17 0.84 6.39 -52.48 -0.34 0.51 16 33 H 0.17 0.99 8.06 -52.49 -0.42 0.57 16 34 H 0.35 4.34 9.30 45.56 0.42 4.76 16 35 H 0.08 0.70 8.14 -51.93 -0.42 0.28 16 36 H 0.08 0.75 8.14 -51.93 -0.42 0.33 16 37 H 0.18 1.66 7.64 -52.48 -0.40 1.26 16 LS Contribution 358.88 15.07 5.41 5.41 Total: -1.00 -37.82 358.88 -5.20 -43.01 By element: Atomic # 1 Polarization: 20.34 SS G_CDS: -3.37 Total: 16.97 kcal Atomic # 6 Polarization: 10.74 SS G_CDS: -6.12 Total: 4.62 kcal Atomic # 7 Polarization: -41.29 SS G_CDS: 2.15 Total: -39.13 kcal Atomic # 8 Polarization: -25.21 SS G_CDS: -1.81 Total: -27.02 kcal Atomic # 9 Polarization: -1.75 SS G_CDS: 0.04 Total: -1.71 kcal Atomic # 17 Polarization: -0.65 SS G_CDS: -1.48 Total: -2.14 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -37.82 -5.20 -43.01 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. REAL300019764245.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 190.715 kcal (2) G-P(sol) polarization free energy of solvation -37.816 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 152.900 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.198 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.014 kcal (6) G-S(sol) free energy of system = (1) + (5) 147.702 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.54 seconds