Wall clock time and date at job start Tue Jan 14 2020 11:48:31 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 C 2 2 C 1.53003 * 1 3 3 O 1.42902 * 109.47174 * 2 1 4 4 C 1.53004 * 109.46949 * 119.99789 * 2 1 3 5 5 N 1.46500 * 109.47077 * 305.00056 * 4 2 1 6 6 C 1.34780 * 119.99953 * 179.97438 * 5 4 2 7 7 O 1.21577 * 120.00148 * 359.97438 * 6 5 4 8 8 N 1.34780 * 119.99844 * 180.02562 * 6 5 4 9 9 C 1.39936 * 119.99583 * 175.37702 * 8 6 5 10 10 C 1.38871 * 120.06667 * 215.35531 * 9 8 6 11 11 C 1.38118 * 119.93247 * 179.97438 * 10 9 8 12 12 C 1.38278 * 120.06478 * 359.97438 * 11 10 9 13 Xx 1.81007 * 119.92713 * 180.02562 * 12 11 10 14 13 F 9.67580 * 151.85846 * 213.25592 * 5 1 2 15 14 F 1.60994 * 89.99878 * 135.00062 * 13 12 11 16 15 F 1.61007 * 89.99751 * 315.00165 * 13 12 11 17 16 F 1.61003 * 90.00064 * 225.00093 * 13 12 11 18 17 F 1.61003 * 89.99936 * 45.00093 * 13 12 11 19 18 C 1.38281 * 120.14472 * 359.97438 * 12 11 10 20 19 C 1.38116 * 120.06751 * 359.78651 * 19 12 11 21 20 C 1.50697 * 109.47215 * 239.99643 * 2 1 3 22 21 O 1.21925 * 119.99943 * 120.00232 * 21 2 1 23 22 O 1.21920 * 120.00008 * 300.00251 * 21 2 1 24 23 H 1.09001 * 109.46685 * 60.00182 * 1 2 3 25 24 H 1.08991 * 109.47462 * 179.97438 * 1 2 3 26 25 H 1.09006 * 109.47227 * 300.00294 * 1 2 3 27 26 H 0.96696 * 114.00302 * 179.97438 * 3 2 1 28 27 H 1.08998 * 109.46828 * 64.99835 * 4 2 1 29 28 H 1.08998 * 109.47118 * 185.00370 * 4 2 1 30 29 H 0.97006 * 120.00148 * 0.02562 * 5 4 2 31 30 H 0.96999 * 119.99852 * 355.37254 * 8 6 5 32 31 H 1.08005 * 120.03437 * 359.94973 * 10 9 8 33 32 H 1.07996 * 119.96427 * 179.97438 * 11 10 9 34 33 H 1.08002 * 119.96525 * 180.02562 * 19 12 11 35 34 H 1.07995 * 120.03470 * 180.02562 * 20 19 12 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 8 2.0064 1.3473 0.0000 4 6 2.0400 -0.7212 1.2493 5 7 1.4558 -0.1036 2.4424 6 6 1.7639 -0.5774 3.6660 7 8 2.5262 -1.5176 3.7796 8 7 1.2260 -0.0094 4.7636 9 6 1.4685 -0.5607 6.0267 10 6 0.4764 -0.5375 6.9981 11 6 0.7185 -1.0829 8.2437 12 6 1.9473 -1.6520 8.5238 13 9 2.5425 -2.9973 11.6112 14 9 2.9314 -3.6555 9.4648 15 9 1.5893 -1.0768 10.8496 16 9 3.6972 -1.6409 10.1990 17 9 0.8236 -3.0916 10.1155 18 6 2.9370 -1.6776 7.5584 19 6 2.6993 -1.1383 6.3093 20 6 2.0324 -0.7105 -1.2304 21 8 2.7334 -0.1180 -2.0330 22 8 1.7378 -1.8777 -1.4233 23 1 -0.3633 0.5138 -0.8900 24 1 -0.3634 -1.0276 -0.0005 25 1 -0.3634 0.5139 0.8900 26 1 2.9703 1.4237 0.0004 27 1 1.7516 -1.7715 1.2057 28 1 3.1263 -0.6443 1.2953 29 1 0.8467 0.6459 2.3517 30 1 0.6709 0.7814 4.6779 31 1 -0.4835 -0.0932 6.7799 32 1 -0.0525 -1.0648 8.9997 33 1 3.8955 -2.1232 7.7802 34 1 3.4725 -1.1589 5.5556 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300013477268.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:48:31 Heat of formation + Delta-G solvation = 201.187484 kcal Electronic energy + Delta-G solvation = -30339.416121 eV Core-core repulsion = 24668.890925 eV Total energy + Delta-G solvation = -5670.525196 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 331.090 amu Computer time = 6.84 seconds Orbital eigenvalues (eV) -43.38672 -43.34566 -42.77898 -42.52179 -42.44560 -41.42081 -39.68482 -38.36442 -35.89146 -35.34924 -34.30537 -32.55132 -32.29755 -30.76531 -29.65454 -26.37939 -24.13745 -23.34716 -21.99892 -21.05462 -19.29877 -18.65251 -18.17749 -16.48099 -16.24679 -15.95556 -15.64883 -15.39245 -15.02371 -14.73468 -14.47431 -14.43381 -14.24241 -14.16283 -13.80005 -13.74492 -13.41234 -13.26594 -13.16888 -13.00248 -12.87397 -12.79119 -12.58793 -12.55030 -12.35166 -12.21176 -12.05088 -11.95219 -11.79522 -11.67857 -11.35734 -11.18991 -10.94576 -10.92068 -10.60613 -10.19065 -9.92099 -9.85493 -9.35034 -8.93716 -7.92409 -7.79006 -7.17362 -4.07594 -3.72434 -2.30161 -0.07559 0.12052 2.00805 2.36826 2.87654 3.42135 3.63968 3.73663 3.96141 4.02080 4.57334 4.68072 4.86111 4.96349 5.00559 5.05059 5.25086 5.40209 5.42710 5.60849 5.81739 5.88114 6.06748 6.20904 6.30491 6.34138 6.43880 6.54278 6.75218 7.56603 8.12973 8.28471 10.23416 10.60168 Molecular weight = 331.09amu Principal moments of inertia in cm(-1) A = 0.030498 B = 0.002366 C = 0.002320 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 917.878524 B =11830.243289 C =12065.807383 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.115 4.115 2 C 0.046 3.954 3 O -0.556 6.556 4 C 0.125 3.875 5 N -0.717 5.717 6 C 0.698 3.302 7 O -0.568 6.568 8 N -0.683 5.683 9 C 0.202 3.798 10 C -0.107 4.107 11 C -0.084 4.084 12 C 0.342 3.658 13 F -0.020 7.020 14 F -0.176 7.176 15 F -0.131 7.131 16 F -0.225 7.225 17 F -0.238 7.238 18 C -0.084 4.084 19 C -0.077 4.077 20 C 0.482 3.518 21 O -0.679 6.679 22 O -0.684 6.684 23 H 0.059 0.941 24 H 0.074 0.926 25 H 0.043 0.957 26 H 0.374 0.626 27 H 0.087 0.913 28 H 0.068 0.932 29 H 0.402 0.598 30 H 0.417 0.583 31 H 0.176 0.824 32 H 0.179 0.821 33 H 0.180 0.820 34 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.516 6.284 20.884 22.496 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 C -0.173 4.173 2 C 0.003 3.997 3 O -0.362 6.362 4 C 0.002 3.998 5 N -0.371 5.371 6 C 0.398 3.602 7 O -0.445 6.445 8 N -0.331 5.331 9 C 0.104 3.896 10 C -0.127 4.127 11 C -0.103 4.103 12 C 0.333 3.667 13 F -0.020 7.020 14 F -0.174 7.174 15 F -0.130 7.130 16 F -0.222 7.222 17 F -0.235 7.235 18 C -0.102 4.102 19 C -0.097 4.097 20 C 0.315 3.685 21 O -0.594 6.594 22 O -0.599 6.599 23 H 0.079 0.921 24 H 0.093 0.907 25 H 0.062 0.938 26 H 0.222 0.778 27 H 0.105 0.895 28 H 0.086 0.914 29 H 0.237 0.763 30 H 0.254 0.746 31 H 0.193 0.807 32 H 0.196 0.804 33 H 0.197 0.803 34 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -5.326 5.368 20.415 21.771 hybrid contribution 0.073 0.225 1.460 1.480 sum -5.253 5.593 21.876 23.183 Atomic orbital electron populations 1.21435 0.92609 1.02314 1.00939 1.23007 0.95889 0.83780 0.97063 1.86290 1.26804 1.25949 1.97191 1.22017 0.97884 0.98492 0.81423 1.45377 1.50455 1.37184 1.04073 1.16007 0.81160 0.82518 0.80509 1.90957 1.38742 1.29746 1.85007 1.42753 1.54970 1.32256 1.03106 1.17855 0.92412 0.94161 0.85222 1.20994 1.00034 1.03005 0.88705 1.21427 0.94987 0.96431 0.97408 1.26703 0.94970 0.96638 0.48358 1.99966 1.99323 1.98318 1.04392 1.99917 1.98947 1.96058 1.22507 1.99955 1.31430 1.83787 1.97861 1.99926 1.32351 1.96099 1.93864 1.99924 1.82658 1.50474 1.90467 1.21677 1.01747 0.99380 0.87415 1.21646 0.97968 0.97969 0.92099 1.18503 0.80276 0.85636 0.84093 1.90679 1.46897 1.72227 1.49579 1.90685 1.67497 1.21088 1.80657 0.92140 0.90708 0.93793 0.77827 0.89474 0.91362 0.76256 0.74574 0.80707 0.80427 0.80302 0.79270 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 157. 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 C -0.12 -2.11 8.53 37.16 0.32 -1.79 16 2 C 0.05 0.99 0.99 -91.77 -0.09 0.90 16 3 O -0.56 -11.10 12.55 -55.08 -0.69 -11.79 16 4 C 0.13 2.28 4.77 -4.04 -0.02 2.26 16 5 N -0.72 -9.01 5.19 -65.23 -0.34 -9.35 16 6 C 0.70 8.09 8.41 -86.91 -0.73 7.35 16 7 O -0.57 -8.65 13.78 5.30 0.07 -8.57 16 8 N -0.68 -4.37 5.34 -14.23 -0.08 -4.45 16 9 C 0.20 1.24 6.30 -83.69 -0.53 0.71 16 10 C -0.11 -0.39 9.97 -39.39 -0.39 -0.78 16 11 C -0.08 -0.49 8.61 -39.61 -0.34 -0.83 16 12 C 0.34 3.13 4.82 -39.55 -0.19 2.94 16 13 F -0.02 -0.33 16.66 2.25 0.04 -0.30 16 14 F -0.18 -2.75 15.31 2.25 0.03 -2.71 16 15 F -0.13 -1.77 15.30 2.25 0.03 -1.74 16 16 F -0.23 -3.37 15.30 2.25 0.03 -3.34 16 17 F -0.24 -3.59 15.32 2.25 0.03 -3.55 16 18 C -0.08 -0.66 8.61 -39.61 -0.34 -1.00 16 19 C -0.08 -0.58 8.69 -39.40 -0.34 -0.92 16 20 C 0.48 14.29 6.78 36.00 0.24 14.54 16 21 O -0.68 -22.49 17.26 -26.63 -0.46 -22.95 16 22 O -0.68 -22.30 17.58 -20.23 -0.36 -22.66 16 23 H 0.06 1.16 8.14 -51.93 -0.42 0.74 16 24 H 0.07 1.39 8.08 -51.93 -0.42 0.98 16 25 H 0.04 0.60 6.57 -51.93 -0.34 0.26 16 26 H 0.37 6.89 8.86 45.56 0.40 7.29 16 27 H 0.09 1.78 7.97 -51.93 -0.41 1.36 16 28 H 0.07 1.28 8.14 -51.93 -0.42 0.86 16 29 H 0.40 4.09 7.01 -40.82 -0.29 3.80 16 30 H 0.42 1.18 8.84 -40.82 -0.36 0.82 16 31 H 0.18 0.02 8.06 -52.48 -0.42 -0.40 16 32 H 0.18 0.83 7.39 -52.49 -0.39 0.44 16 33 H 0.18 1.37 7.39 -52.49 -0.39 0.98 16 34 H 0.19 1.65 6.23 -52.49 -0.33 1.33 16 LS Contribution 318.73 15.07 4.80 4.80 Total: -1.00 -41.71 318.73 -3.07 -44.79 By element: Atomic # 1 Polarization: 22.24 SS G_CDS: -3.79 Total: 18.45 kcal Atomic # 6 Polarization: 25.78 SS G_CDS: -2.41 Total: 23.37 kcal Atomic # 7 Polarization: -13.38 SS G_CDS: -0.41 Total: -13.80 kcal Atomic # 8 Polarization: -64.54 SS G_CDS: -1.43 Total: -65.97 kcal Atomic # 9 Polarization: -11.81 SS G_CDS: 0.18 Total: -11.64 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -41.71 -3.07 -44.79 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. REAL300013477268.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 245.976 kcal (2) G-P(sol) polarization free energy of solvation -41.714 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.261 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.074 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.788 kcal (6) G-S(sol) free energy of system = (1) + (5) 201.187 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.84 seconds