Wall clock time and date at job start Wed Jan 15 2020 09:15:15 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 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 O 1.21286 * 120.00196 * 0.02562 * 4 3 2 6 6 N 1.34777 * 120.00346 * 179.97438 * 4 3 2 7 7 C 1.46502 * 120.00439 * 179.97438 * 6 4 3 8 8 C 1.50696 * 109.47409 * 180.02562 * 7 6 4 9 9 O 1.21924 * 119.99937 * 0.02562 * 8 7 6 10 10 O 1.21914 * 120.00204 * 180.02562 * 8 7 6 11 11 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 12 12 C 1.50695 * 109.46944 * 66.04457 * 11 2 1 13 13 C 1.38211 * 120.00463 * 270.27282 * 12 11 2 14 14 C 1.38253 * 120.00479 * 180.02562 * 13 12 11 15 15 C 1.38222 * 119.99520 * 359.97295 * 14 13 12 16 16 C 1.38250 * 120.00414 * 359.97438 * 15 14 13 17 Xx 1.80997 * 120.00205 * 179.97438 * 16 15 14 18 17 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 19 18 F 1.61001 * 89.99860 * 314.99951 * 17 16 15 20 19 F 1.61002 * 90.00359 * 135.00229 * 17 16 15 21 20 F 1.60994 * 90.00195 * 44.99978 * 17 16 15 22 21 F 1.61004 * 89.99985 * 225.00284 * 17 16 15 23 22 C 1.38213 * 119.99638 * 359.81510 * 16 15 14 24 23 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 25 24 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 26 25 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 27 26 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 28 27 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 29 28 H 0.96996 * 119.99759 * 0.02562 * 6 4 3 30 29 H 1.08997 * 109.47382 * 300.00838 * 7 6 4 31 30 H 1.09001 * 109.46569 * 60.00199 * 7 6 4 32 31 H 1.09002 * 109.46783 * 186.04686 * 11 2 1 33 32 H 1.09005 * 109.46676 * 306.04728 * 11 2 1 34 33 H 1.08005 * 119.99440 * 359.97438 * 13 12 11 35 34 H 1.07997 * 120.00444 * 179.97438 * 14 13 12 36 35 H 1.08001 * 119.99552 * 179.97438 * 15 14 13 37 36 H 1.08010 * 119.99989 * 179.97438 * 23 16 15 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 7 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 8 1.0047 1.4457 -2.1407 6 7 2.0179 3.3202 -1.5232 7 6 1.6699 3.9769 -2.7857 8 6 2.2098 5.3839 -2.7857 9 8 2.8284 5.7994 -1.8207 10 8 2.0280 6.1066 -3.7505 11 6 1.9955 -0.7660 1.1376 12 6 1.6370 -2.2204 0.9729 13 6 0.4487 -2.7021 1.4889 14 6 0.1200 -4.0365 1.3382 15 6 0.9795 -4.8888 0.6709 16 6 2.1676 -4.4068 0.1537 17 9 4.2939 -6.5156 -1.4979 18 9 3.0969 -6.6258 0.4369 19 9 3.4900 -4.4203 -1.8760 20 9 2.0482 -6.1476 -1.5266 21 9 4.5387 -4.8986 0.0876 22 6 2.4941 -3.0719 0.3006 23 1 -0.3634 0.5138 -0.8899 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.5611 1.9274 0.8310 27 1 3.0797 1.3444 0.1083 28 1 2.5233 3.8014 -0.8495 29 1 2.1049 3.4212 -3.6164 30 1 0.5857 4.0034 -2.8945 31 1 3.0798 -0.6611 1.1756 32 1 1.5611 -0.3872 2.0628 33 1 -0.2226 -2.0361 2.0107 34 1 -0.8083 -4.4129 1.7419 35 1 0.7230 -5.9313 0.5535 36 1 3.4225 -2.6954 -0.1031 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 REAL300010106955.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 09:15:15 Heat of formation + Delta-G solvation = 251.784050 kcal Electronic energy + Delta-G solvation = -30144.064297 eV Core-core repulsion = 24638.877705 eV Total energy + Delta-G solvation = -5505.186591 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 7.14 seconds Orbital eigenvalues (eV) -43.96605 -43.71526 -42.67759 -42.56793 -41.93154 -40.83571 -39.44093 -37.49247 -36.77774 -33.69591 -32.86319 -32.37292 -31.93897 -28.92301 -27.84809 -26.11263 -23.78381 -23.13963 -21.52867 -19.87413 -18.38048 -17.77044 -16.82758 -16.74141 -16.24699 -15.79476 -15.39090 -14.99957 -14.75604 -14.64821 -14.58938 -14.37149 -14.10988 -13.94305 -13.84001 -13.66926 -13.60641 -13.33320 -13.28153 -13.00818 -12.89420 -12.69911 -12.64373 -12.55148 -12.46407 -12.27757 -12.20466 -12.08579 -11.90741 -11.87990 -11.80748 -11.57267 -11.19973 -10.59873 -10.24052 -10.11933 -9.90601 -9.50160 -8.67896 -8.35835 -7.91665 -7.78022 -7.36682 -4.42812 -3.49806 -2.44598 -0.14309 0.00156 2.32219 3.03401 3.23827 3.39669 3.53474 3.82924 3.95722 3.98383 4.03136 4.30893 4.67001 4.71459 4.88956 4.98327 5.02451 5.07936 5.11811 5.25574 5.28660 5.30370 5.33445 5.35085 5.44699 5.93260 6.22260 6.51004 6.59263 6.63304 6.69839 7.06621 8.18624 8.74881 10.27769 10.64065 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.018110 B = 0.002704 C = 0.002519 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1545.774923 B =10350.792749 C =11114.443718 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.010 3.990 2 N -0.520 5.520 3 C 0.037 3.963 4 C 0.502 3.498 5 O -0.542 6.542 6 N -0.699 5.699 7 C 0.052 3.948 8 C 0.490 3.510 9 O -0.693 6.693 10 O -0.688 6.688 11 C 0.088 3.912 12 C -0.022 4.022 13 C -0.092 4.092 14 C -0.072 4.072 15 C -0.104 4.104 16 C 0.322 3.678 17 F -0.118 7.118 18 F -0.308 7.308 19 F -0.067 7.067 20 F -0.049 7.049 21 F -0.199 7.199 22 C -0.085 4.085 23 H 0.098 0.902 24 H 0.066 0.934 25 H 0.026 0.974 26 H 0.068 0.932 27 H 0.106 0.894 28 H 0.407 0.593 29 H 0.066 0.934 30 H 0.065 0.935 31 H 0.100 0.900 32 H 0.068 0.932 33 H 0.161 0.839 34 H 0.173 0.827 35 H 0.176 0.824 36 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.533 -22.795 16.348 29.045 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 -0.138 4.138 2 N -0.244 5.244 3 C -0.094 4.094 4 C 0.286 3.714 5 O -0.421 6.421 6 N -0.354 5.354 7 C -0.074 4.074 8 C 0.325 3.675 9 O -0.609 6.609 10 O -0.602 6.602 11 C -0.040 4.040 12 C -0.023 4.023 13 C -0.110 4.110 14 C -0.090 4.090 15 C -0.122 4.122 16 C 0.313 3.687 17 F -0.118 7.118 18 F -0.303 7.303 19 F -0.065 7.065 20 F -0.048 7.048 21 F -0.197 7.197 22 C -0.103 4.103 23 H 0.116 0.884 24 H 0.085 0.915 25 H 0.044 0.956 26 H 0.086 0.914 27 H 0.125 0.875 28 H 0.245 0.755 29 H 0.085 0.915 30 H 0.084 0.916 31 H 0.119 0.881 32 H 0.086 0.914 33 H 0.179 0.821 34 H 0.191 0.809 35 H 0.193 0.807 36 H 0.195 0.805 Dipole moment (debyes) X Y Z Total from point charges -7.659 -22.995 15.294 28.659 hybrid contribution 0.700 -0.662 0.394 1.041 sum -6.959 -23.658 15.688 29.227 Atomic orbital electron populations 1.22740 0.86056 1.02269 1.02701 1.61624 1.09386 1.12835 1.40518 1.22011 1.02243 0.88526 0.96605 1.20296 0.80455 0.82103 0.88540 1.90629 1.40446 1.64396 1.46594 1.45917 1.56018 1.12477 1.20942 1.22597 1.00651 0.99462 0.84675 1.18268 0.79271 0.85016 0.84978 1.90600 1.51233 1.77458 1.41627 1.90687 1.68445 1.59311 1.41781 1.21230 1.02408 0.86877 0.93438 1.19900 0.92517 0.95262 0.94590 1.21768 0.95785 0.95953 0.97536 1.21393 0.98759 0.91721 0.97084 1.21854 0.89411 1.04957 0.95979 1.27094 0.73245 0.72718 0.95627 1.99973 1.88809 1.84302 1.38719 1.99935 1.99114 1.42973 1.88291 1.99941 1.52515 1.59505 1.94582 1.99933 1.39585 1.66796 1.98508 1.99914 1.76330 1.53717 1.89735 1.21569 1.03768 0.87121 0.97862 0.88379 0.91503 0.95577 0.91408 0.87547 0.75526 0.91539 0.91645 0.88141 0.91441 0.82140 0.80938 0.80721 0.80504 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 0.01 0.09 8.85 60.07 0.53 0.62 16 2 N -0.52 -4.92 4.49 -245.82 -1.10 -6.03 16 3 C 0.04 0.40 5.45 -4.98 -0.03 0.38 16 4 C 0.50 8.61 7.55 -10.99 -0.08 8.52 16 5 O -0.54 -10.96 14.31 5.55 0.08 -10.88 16 6 N -0.70 -14.11 5.53 -61.47 -0.34 -14.45 16 7 C 0.05 1.30 6.23 -5.19 -0.03 1.27 16 8 C 0.49 15.30 8.12 36.00 0.29 15.59 16 9 O -0.69 -22.56 16.56 -20.23 -0.34 -22.90 16 10 O -0.69 -24.05 18.00 -20.22 -0.36 -24.41 16 11 C 0.09 0.47 5.12 -4.98 -0.03 0.44 16 12 C -0.02 -0.11 4.90 -104.63 -0.51 -0.62 16 13 C -0.09 -0.22 7.89 -39.59 -0.31 -0.53 16 14 C -0.07 -0.14 10.05 -39.58 -0.40 -0.53 16 15 C -0.10 -0.54 8.62 -39.58 -0.34 -0.88 16 16 C 0.32 2.79 4.82 -39.59 -0.19 2.60 16 17 F -0.12 -2.13 16.66 2.25 0.04 -2.10 16 18 F -0.31 -4.97 15.32 2.25 0.03 -4.93 16 19 F -0.07 -0.97 15.30 2.25 0.03 -0.94 16 20 F -0.05 -0.66 15.31 2.25 0.03 -0.62 16 21 F -0.20 -3.17 15.32 2.25 0.03 -3.14 16 22 C -0.09 -0.61 8.28 -39.58 -0.33 -0.94 16 23 H 0.10 1.27 5.88 -51.93 -0.31 0.97 16 24 H 0.07 0.45 5.87 -51.93 -0.30 0.15 16 25 H 0.03 0.19 8.14 -51.93 -0.42 -0.24 16 26 H 0.07 0.61 8.12 -51.92 -0.42 0.18 16 27 H 0.11 0.97 7.93 -51.93 -0.41 0.56 16 28 H 0.41 7.97 7.43 -40.82 -0.30 7.67 16 29 H 0.07 1.64 8.14 -51.93 -0.42 1.22 16 30 H 0.07 1.59 8.14 -51.93 -0.42 1.16 16 31 H 0.10 0.45 7.88 -51.93 -0.41 0.04 16 32 H 0.07 0.22 8.07 -51.93 -0.42 -0.20 16 33 H 0.16 0.00 7.96 -52.48 -0.42 -0.42 16 34 H 0.17 -0.26 8.06 -52.49 -0.42 -0.69 16 35 H 0.18 0.80 7.40 -52.49 -0.39 0.41 16 36 H 0.18 1.35 7.40 -52.48 -0.39 0.96 16 LS Contribution 329.10 15.07 4.96 4.96 Total: -1.00 -43.94 329.10 -3.82 -47.75 By element: Atomic # 1 Polarization: 17.24 SS G_CDS: -5.46 Total: 11.77 kcal Atomic # 6 Polarization: 27.34 SS G_CDS: -1.43 Total: 25.91 kcal Atomic # 7 Polarization: -19.04 SS G_CDS: -1.44 Total: -20.48 kcal Atomic # 8 Polarization: -57.57 SS G_CDS: -0.62 Total: -58.19 kcal Atomic # 9 Polarization: -11.90 SS G_CDS: 0.18 Total: -11.72 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -43.94 -3.82 -47.75 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. REAL300010106955.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 299.535 kcal (2) G-P(sol) polarization free energy of solvation -43.936 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 255.599 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.815 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.751 kcal (6) G-S(sol) free energy of system = (1) + (5) 251.784 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.14 seconds