Wall clock time and date at job start Mon Jan 13 2020 19:20:40 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 1.21539 * 1 3 3 N 1.34779 * 119.99913 * 2 1 4 4 C 1.39950 * 120.00039 * 354.46136 * 3 2 1 5 5 C 1.38596 * 120.02590 * 335.16974 * 4 3 2 6 6 C 1.39245 * 119.83737 * 179.74624 * 5 4 3 7 7 C 1.48478 * 120.06440 * 180.26992 * 6 5 4 8 8 N 1.32850 * 126.65320 * 359.92047 * 7 6 5 9 9 N 1.28933 * 107.54859 * 179.83536 * 8 7 6 10 10 N 1.28739 * 109.10565 * 0.43011 * 9 8 7 11 11 N 1.28929 * 109.10862 * 359.73344 * 10 9 8 12 12 C 1.39299 * 119.87854 * 0.49921 * 6 5 4 13 13 C 1.38100 * 120.04188 * 359.75085 * 12 6 5 14 14 C 1.38339 * 120.17230 * 0.02562 * 13 12 6 15 15 F 1.35103 * 119.94308 * 179.97438 * 14 13 12 16 16 C 1.48054 * 119.99982 * 180.02562 * 2 1 3 17 17 C 1.39550 * 120.02661 * 0.02562 * 16 2 1 18 18 C 1.37868 * 119.97750 * 180.27648 * 17 16 2 19 19 C 1.39347 * 120.02234 * 359.51728 * 18 17 16 20 Xx 1.57003 * 119.97623 * 180.23025 * 19 18 17 21 20 O 1.42002 * 119.99942 * 180.22762 * 20 19 18 22 21 O 1.41999 * 119.99784 * 0.23010 * 20 19 18 23 22 C 1.39344 * 120.04931 * 0.46108 * 19 18 17 24 23 C 1.37870 * 120.02503 * 359.79375 * 23 19 18 25 24 H 0.97003 * 119.99667 * 174.46563 * 3 2 1 26 25 H 1.08006 * 120.08088 * 359.97438 * 5 4 3 27 26 H 1.07998 * 119.97833 * 179.72374 * 12 6 5 28 27 H 1.07999 * 119.91617 * 180.02562 * 13 12 6 29 28 H 1.07996 * 120.01159 * 359.97438 * 17 16 2 30 29 H 1.07998 * 119.99013 * 179.74312 * 18 17 16 31 30 H 0.96701 * 113.99621 * 180.02562 * 21 20 19 32 31 H 0.96704 * 114.00037 * 179.97438 * 22 20 19 33 32 H 1.07998 * 119.98841 * 179.77545 * 23 19 18 34 33 H 1.07998 * 120.01086 * 179.97438 * 24 23 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 1.2154 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1944 2.3764 -0.1170 5 6 -0.0487 2.4055 -0.7291 6 6 -0.7390 3.6098 -0.8386 7 6 -2.0737 3.6458 -1.4880 8 7 -2.7302 2.6150 -2.0091 9 7 -3.8493 3.0596 -2.4699 10 7 -3.9146 4.3290 -2.2655 11 7 -2.8408 4.7157 -1.6658 12 6 -0.1729 4.7818 -0.3421 13 6 1.0684 4.7479 0.2622 14 6 1.7538 3.5517 0.3763 15 9 2.9681 3.5240 0.9679 16 6 1.9557 -1.2822 -0.0006 17 6 1.2585 -2.4910 -0.0017 18 6 1.9488 -3.6844 0.0036 19 6 3.3423 -3.6838 -0.0002 20 8 5.5473 -5.0434 0.0013 21 8 3.4173 -6.2732 -0.0003 22 6 4.0395 -2.4774 0.0004 23 6 3.3512 -1.2828 0.0005 24 1 2.8559 1.1691 0.0810 25 1 -0.4827 1.4956 -1.1168 26 1 -0.7049 5.7175 -0.4302 27 1 1.5052 5.6577 0.6469 28 1 0.1785 -2.4918 -0.0017 29 1 1.4094 -4.6201 0.0069 30 1 5.9406 -5.9268 0.0011 31 1 3.9857 -7.0556 -0.0004 32 1 5.1195 -2.4780 0.0011 33 1 3.8918 -0.3478 0.0014 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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). 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 REAL300019814577.mol2 34 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 19:20:40 Heat of formation + Delta-G solvation = 152.662763 kcal Electronic energy + Delta-G solvation = -26041.734469 eV Core-core repulsion = 21640.935820 eV Total energy + Delta-G solvation = -4400.798650 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.091 amu Computer time = 2.17 seconds Orbital eigenvalues (eV) -48.86710 -41.31655 -41.14367 -39.61592 -38.08255 -35.27914 -32.44614 -32.32888 -32.00567 -31.73086 -31.48674 -30.80148 -29.51237 -28.14184 -24.73686 -23.74948 -23.28538 -22.63011 -21.08903 -20.43069 -20.06580 -18.89431 -17.56774 -17.12617 -16.29560 -16.01411 -15.83782 -15.77052 -15.32858 -15.31163 -14.94447 -14.76376 -14.56136 -14.24785 -14.17858 -14.08013 -13.85163 -13.52887 -12.95783 -12.66800 -12.34757 -12.25719 -11.78042 -11.50578 -10.81016 -10.51164 -10.39252 -10.38371 -10.29351 -10.21850 -10.05371 -9.22978 -9.12404 -9.06810 -8.56150 -8.53335 -8.21992 -7.32482 -5.58113 -2.38623 -0.42251 0.08225 1.16580 1.42528 2.02935 2.40498 2.84485 3.45508 3.60528 3.65708 3.73842 3.93941 4.01312 4.26363 4.37676 4.56430 4.68748 4.82279 4.90461 4.93846 5.00676 5.09744 5.26725 5.33973 5.42118 5.46021 5.68157 6.00104 6.20199 6.33508 6.40699 6.71530 6.93172 7.09774 7.19084 7.37321 7.39469 7.63448 7.77930 7.81366 8.37341 11.14627 Molecular weight = 315.09amu Principal moments of inertia in cm(-1) A = 0.017141 B = 0.003231 C = 0.002756 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1633.156026 B = 8663.731545 C =10157.872960 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.480 6.480 2 C 0.555 3.445 3 N -0.657 5.657 4 C 0.108 3.892 5 C -0.088 4.088 6 C 0.063 3.937 7 C 0.076 3.924 8 N -0.361 5.361 9 N -0.188 5.188 10 N -0.188 5.188 11 N -0.367 5.367 12 C -0.089 4.089 13 C -0.130 4.130 14 C 0.050 3.950 15 F -0.146 7.146 16 C -0.118 4.118 17 C -0.013 4.013 18 C -0.112 4.112 19 C 0.340 3.660 20 O -0.671 6.671 21 O -0.663 6.663 22 C -0.113 4.113 23 C -0.045 4.045 24 H 0.410 0.590 25 H 0.163 0.837 26 H 0.142 0.858 27 H 0.139 0.861 28 H 0.184 0.816 29 H 0.181 0.819 30 H 0.334 0.666 31 H 0.335 0.665 32 H 0.180 0.820 33 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.956 -7.489 6.921 20.650 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 -0.353 6.353 2 C 0.341 3.659 3 N -0.302 5.302 4 C 0.014 3.986 5 C -0.110 4.110 6 C 0.059 3.941 7 C -0.201 4.201 8 N -0.227 5.227 9 N -0.179 5.179 10 N -0.179 5.179 11 N -0.233 5.233 12 C -0.110 4.110 13 C -0.149 4.149 14 C 0.027 3.973 15 F -0.125 7.125 16 C -0.121 4.121 17 C -0.031 4.031 18 C -0.129 4.129 19 C 0.329 3.671 20 O -0.500 6.500 21 O -0.492 6.492 22 C -0.130 4.130 23 C -0.064 4.064 24 H 0.247 0.753 25 H 0.181 0.819 26 H 0.160 0.840 27 H 0.157 0.843 28 H 0.201 0.799 29 H 0.198 0.802 30 H 0.169 0.831 31 H 0.170 0.830 32 H 0.197 0.803 33 H 0.185 0.815 Dipole moment (debyes) X Y Z Total from point charges 15.317 -6.234 6.405 17.734 hybrid contribution 2.747 -2.003 0.538 3.442 sum 18.064 -8.237 6.943 21.033 Atomic orbital electron populations 1.90944 1.12432 1.86395 1.45543 1.17937 0.87373 0.82792 0.77776 1.43047 1.10739 1.04081 1.72304 1.17417 0.95019 0.83502 1.02641 1.21343 0.92214 1.00107 0.97377 1.17547 0.90162 0.92147 0.94276 1.23581 0.97776 0.89487 1.09303 1.74911 1.02915 1.29231 1.15630 1.77972 1.13400 1.05388 1.21156 1.77954 1.16449 1.07059 1.16432 1.74854 1.01658 1.28497 1.18311 1.21147 0.93940 0.99047 0.96895 1.20813 0.95630 0.96200 1.02286 1.17275 0.83317 0.93941 1.02721 1.91422 1.41639 1.97284 1.82149 1.20404 0.93680 0.94803 1.03227 1.21450 1.01923 0.86194 0.93548 1.21676 0.89388 1.01126 1.00713 1.28818 0.80437 0.55203 1.02685 1.93487 1.31974 1.24521 1.99984 1.93495 1.29192 1.26579 1.99984 1.21525 1.05114 0.85379 1.01027 1.21395 0.92374 0.95621 0.96976 0.75263 0.81930 0.83973 0.84322 0.79875 0.80161 0.83053 0.82967 0.80317 0.81455 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -0.48 -7.51 13.50 5.33 0.07 -7.44 16 2 C 0.55 6.12 7.58 -12.23 -0.09 6.03 16 3 N -0.66 -6.86 5.25 -10.63 -0.06 -6.92 16 4 C 0.11 1.58 6.43 -83.66 -0.54 1.04 16 5 C -0.09 -1.66 8.36 -39.08 -0.33 -1.99 16 6 C 0.06 1.35 5.87 -104.91 -0.62 0.73 16 7 C 0.08 2.05 7.93 -156.44 -1.24 0.81 16 8 N -0.36 -10.61 12.15 32.14 0.39 -10.22 16 9 N -0.19 -5.80 13.46 60.35 0.81 -4.99 16 10 N -0.19 -5.77 13.45 60.35 0.81 -4.96 16 11 N -0.37 -10.62 12.15 32.14 0.39 -10.23 16 12 C -0.09 -1.57 9.69 -39.24 -0.38 -1.95 16 13 C -0.13 -1.82 10.00 -39.59 -0.40 -2.22 16 14 C 0.05 0.68 7.31 -39.19 -0.29 0.39 16 15 F -0.15 -1.72 16.80 2.25 0.04 -1.68 16 16 C -0.12 -0.83 5.88 -104.89 -0.62 -1.44 16 17 C -0.01 -0.08 9.58 -39.23 -0.38 -0.46 16 18 C -0.11 -0.75 9.74 -39.30 -0.38 -1.13 16 19 C 0.34 2.89 9.79 -38.76 -0.38 2.51 16 20 O -0.67 -9.75 17.23 -57.73 -0.99 -10.74 16 21 O -0.66 -9.81 17.23 -57.73 -0.99 -10.81 16 22 C -0.11 -0.64 9.74 -39.30 -0.38 -1.02 16 23 C -0.05 -0.20 9.53 -39.23 -0.37 -0.57 16 24 H 0.41 2.65 6.49 -40.82 -0.26 2.39 16 25 H 0.16 3.38 5.60 -52.48 -0.29 3.08 16 26 H 0.14 2.50 7.88 -52.49 -0.41 2.09 16 27 H 0.14 1.51 8.06 -52.49 -0.42 1.09 16 28 H 0.18 1.12 7.64 -52.49 -0.40 0.72 16 29 H 0.18 1.15 7.75 -52.49 -0.41 0.74 16 30 H 0.33 3.95 8.90 45.56 0.41 4.36 16 31 H 0.34 4.01 8.90 45.56 0.41 4.41 16 32 H 0.18 0.89 7.75 -52.49 -0.41 0.49 16 33 H 0.17 0.21 6.41 -52.49 -0.34 -0.13 16 LS Contribution 314.03 15.07 4.73 4.73 Total: -1.00 -39.98 314.03 -3.32 -43.30 By element: Atomic # 1 Polarization: 21.37 SS G_CDS: -2.14 Total: 19.24 kcal Atomic # 6 Polarization: 7.11 SS G_CDS: -6.39 Total: 0.72 kcal Atomic # 7 Polarization: -39.66 SS G_CDS: 2.35 Total: -37.31 kcal Atomic # 8 Polarization: -27.07 SS G_CDS: -1.92 Total: -28.99 kcal Atomic # 9 Polarization: -1.72 SS G_CDS: 0.04 Total: -1.68 kcal Total LS contribution 4.73 Total: 4.73 kcal Total: -39.98 -3.32 -43.30 kcal The number of atoms in the molecule is 33 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. REAL300019814577.mol2 34 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 195.960 kcal (2) G-P(sol) polarization free energy of solvation -39.977 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 155.984 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.321 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.297 kcal (6) G-S(sol) free energy of system = (1) + (5) 152.663 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.18 seconds