Wall clock time and date at job start Tue Jan 14 2020 13:47:42 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 1.46503 * 1 3 3 C 1.46494 * 120.00193 * 2 1 4 4 C 1.52992 * 109.47219 * 90.00021 * 3 2 1 5 5 C 1.53001 * 109.47382 * 180.02562 * 4 3 2 6 6 C 1.50700 * 109.47520 * 179.97438 * 5 4 3 7 7 O 1.21922 * 119.99779 * 0.02562 * 6 5 4 8 8 O 1.21922 * 120.00211 * 179.97438 * 6 5 4 9 9 C 1.34781 * 119.99812 * 180.02562 * 2 1 3 10 10 O 1.21588 * 119.99626 * 179.97438 * 9 2 1 11 11 N 1.34773 * 119.99824 * 359.97438 * 9 2 1 12 12 C 1.39943 * 119.99774 * 175.39779 * 11 9 2 13 13 C 1.38848 * 120.07043 * 35.34079 * 12 11 9 14 14 C 1.38141 * 119.93206 * 179.97438 * 13 12 11 15 15 C 1.38255 * 120.06868 * 0.02595 * 14 13 12 16 16 C 1.38309 * 120.13887 * 359.97438 * 15 14 13 17 Xx 1.81008 * 119.96245 * 179.97438 * 16 15 14 18 17 F 8.83860 * 86.65589 * 197.29197 * 2 1 3 19 18 F 1.61000 * 90.00145 * 315.00368 * 17 16 15 20 19 F 1.61005 * 89.99680 * 135.00105 * 17 16 15 21 20 F 1.61003 * 89.99777 * 45.00164 * 17 16 15 22 21 F 1.60993 * 89.99902 * 225.00312 * 17 16 15 23 22 C 1.38090 * 120.07081 * 359.70774 * 16 15 14 24 23 H 1.08995 * 109.47217 * 90.00298 * 1 2 3 25 24 H 1.08999 * 109.47050 * 209.99981 * 1 2 3 26 25 H 1.09001 * 109.46896 * 329.99749 * 1 2 3 27 26 H 1.09002 * 109.47163 * 210.00527 * 3 2 1 28 27 H 1.09005 * 109.46946 * 329.99974 * 3 2 1 29 28 H 1.09003 * 109.47606 * 299.99788 * 4 3 2 30 29 H 1.08998 * 109.47493 * 60.00359 * 4 3 2 31 30 H 1.09002 * 109.46950 * 300.00475 * 5 4 3 32 31 H 1.09005 * 109.46997 * 59.99822 * 5 4 3 33 32 H 0.96995 * 120.00769 * 355.39604 * 11 9 2 34 33 H 1.08002 * 120.03287 * 359.95972 * 13 12 11 35 34 H 1.07992 * 119.96215 * 179.97438 * 14 13 12 36 35 H 1.07998 * 119.92923 * 179.97438 * 15 14 13 37 36 H 1.07996 * 120.03676 * 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 1.4650 0.0000 0.0000 3 6 2.1975 1.2686 0.0000 4 6 2.4526 1.7103 1.4424 5 6 3.2171 3.0356 1.4425 6 6 3.4677 3.4710 2.8633 7 8 3.0720 2.7846 3.7900 8 8 4.0670 4.5091 3.0860 9 6 2.1389 -1.1673 -0.0005 10 8 3.3548 -1.1672 -0.0010 11 7 1.4650 -2.3344 -0.0005 12 6 2.1612 -3.5444 -0.0983 13 6 3.4034 -3.6831 0.5063 14 6 4.0880 -4.8789 0.4084 15 6 3.5377 -5.9369 -0.2911 16 6 2.3005 -5.8019 -0.8946 17 9 0.9495 -8.4247 -2.6227 18 9 3.0053 -7.4537 -2.5204 19 9 0.1645 -6.9260 -1.0993 20 9 1.9964 -8.1890 -0.6164 21 9 1.1735 -6.1906 -3.0033 22 6 1.6083 -4.6112 -0.7948 23 1 -0.3633 -0.0001 -1.0276 24 1 -0.3633 -0.8900 0.5138 25 1 -0.3633 0.8900 0.5139 26 1 3.1499 1.1383 -0.5139 27 1 1.6084 2.0283 -0.5139 28 1 1.5002 1.8407 1.9563 29 1 3.0417 0.9507 1.9563 30 1 4.1694 2.9057 0.9284 31 1 2.6276 3.7951 0.9287 32 1 0.4974 -2.3358 0.0673 33 1 3.8341 -2.8568 1.0524 34 1 5.0544 -4.9872 0.8782 35 1 4.0751 -6.8706 -0.3666 36 1 0.6425 -4.5062 -1.2665 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300013493719.mol2 37 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 13:47:42 Heat of formation + Delta-G solvation = 250.965214 kcal Electronic energy + Delta-G solvation = -30162.248310 eV Core-core repulsion = 24657.026211 eV Total energy + Delta-G solvation = -5505.222099 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 34.48 seconds Orbital eigenvalues (eV) -43.15770 -43.03502 -42.92419 -42.85957 -42.58261 -41.59821 -39.83579 -37.26515 -36.25519 -35.61187 -32.75451 -32.07459 -31.94747 -30.42742 -27.60589 -26.16028 -23.74644 -23.51354 -21.56626 -20.33430 -19.00650 -17.86716 -17.64784 -17.30435 -16.56424 -15.99330 -15.49712 -14.96559 -14.86987 -14.56677 -14.20493 -14.12076 -13.95088 -13.83868 -13.57492 -13.51892 -13.29472 -13.21110 -13.16084 -13.02686 -12.98475 -12.92720 -12.89904 -12.63421 -12.58892 -12.49858 -12.45467 -12.37436 -11.74745 -11.36609 -11.16073 -11.10937 -10.77907 -10.69289 -10.49385 -10.29553 -10.13635 -9.95713 -9.35285 -8.86204 -7.62094 -7.51708 -7.04551 -4.09389 -3.59836 -2.59953 -0.11020 -0.03059 1.87499 2.30682 2.75607 3.18365 3.36016 3.66663 3.81910 4.14217 4.15032 4.57365 4.65800 4.90569 4.98663 5.09053 5.17029 5.22944 5.33091 5.41646 5.48860 5.53494 5.75635 5.81478 5.87313 6.08988 6.36421 6.50437 6.53030 6.97569 7.05131 7.09770 7.27538 7.96081 10.57314 10.94836 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.025818 B = 0.002550 C = 0.002441 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1084.275292 B =10979.742897 C =11468.385646 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.071 3.929 2 N -0.614 5.614 3 C 0.125 3.875 4 C -0.106 4.106 5 C -0.181 4.181 6 C 0.490 3.510 7 O -0.699 6.699 8 O -0.706 6.706 9 C 0.706 3.294 10 O -0.559 6.559 11 N -0.681 5.681 12 C 0.233 3.767 13 C -0.102 4.102 14 C -0.040 4.040 15 C -0.130 4.130 16 C 0.395 3.605 17 F -0.141 7.141 18 F -0.164 7.164 19 F -0.176 7.176 20 F -0.170 7.170 21 F -0.168 7.168 22 C -0.158 4.158 23 H 0.062 0.938 24 H 0.064 0.936 25 H 0.087 0.913 26 H 0.085 0.915 27 H 0.079 0.921 28 H 0.060 0.940 29 H 0.065 0.935 30 H 0.059 0.941 31 H 0.057 0.943 32 H 0.417 0.583 33 H 0.185 0.815 34 H 0.186 0.814 35 H 0.183 0.817 36 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.613 -19.073 -10.677 22.568 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 -0.072 4.072 2 N -0.349 5.349 3 C 0.004 3.996 4 C -0.145 4.145 5 C -0.222 4.222 6 C 0.326 3.674 7 O -0.616 6.616 8 O -0.623 6.623 9 C 0.408 3.592 10 O -0.434 6.434 11 N -0.330 5.330 12 C 0.135 3.865 13 C -0.122 4.122 14 C -0.058 4.058 15 C -0.148 4.148 16 C 0.388 3.612 17 F -0.141 7.141 18 F -0.162 7.162 19 F -0.174 7.174 20 F -0.168 7.168 21 F -0.166 7.166 22 C -0.179 4.179 23 H 0.080 0.920 24 H 0.083 0.917 25 H 0.105 0.895 26 H 0.104 0.896 27 H 0.097 0.903 28 H 0.079 0.921 29 H 0.084 0.916 30 H 0.078 0.922 31 H 0.076 0.924 32 H 0.256 0.744 33 H 0.202 0.798 34 H 0.203 0.797 35 H 0.200 0.800 36 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges -4.711 -18.730 -10.288 21.883 hybrid contribution -1.475 -1.194 -1.182 2.236 sum -6.186 -19.924 -11.471 23.808 Atomic orbital electron populations 1.21874 0.79414 1.03835 1.02073 1.47197 1.06862 1.05068 1.75726 1.21854 0.96887 0.81259 0.99622 1.21569 1.01250 0.98420 0.93248 1.22536 0.99242 0.95591 1.04822 1.18265 0.78810 0.83694 0.86674 1.90597 1.62124 1.61767 1.47082 1.90623 1.52375 1.31741 1.87553 1.15753 0.85380 0.79950 0.78122 1.90963 1.10953 1.85307 1.56220 1.42886 1.11183 1.02542 1.76389 1.16888 0.92697 0.83788 0.93147 1.22184 0.93445 0.99313 0.97264 1.21379 1.00353 0.88222 0.95814 1.21951 0.92232 1.03907 0.96757 1.26234 0.86144 0.59007 0.89770 2.00000 1.82943 1.90847 1.40260 1.99923 1.57059 1.90110 1.69147 1.99919 1.73001 1.99393 1.45129 1.99920 1.99019 1.90175 1.27685 1.99921 1.93015 1.68130 1.55525 1.21301 1.06515 0.87440 1.02627 0.91976 0.91721 0.89470 0.89632 0.90276 0.92099 0.91614 0.92187 0.92418 0.74384 0.79825 0.79716 0.79999 0.79879 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 799. 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 0.07 0.46 10.24 59.85 0.61 1.08 16 2 N -0.61 -6.62 2.87 -187.36 -0.54 -7.16 16 3 C 0.13 1.71 5.41 -4.05 -0.02 1.69 16 4 C -0.11 -2.06 4.83 -26.73 -0.13 -2.18 16 5 C -0.18 -4.31 5.78 -27.88 -0.16 -4.47 16 6 C 0.49 15.91 8.05 36.01 0.29 16.20 16 7 O -0.70 -24.36 16.88 -20.23 -0.34 -24.70 16 8 O -0.71 -25.57 18.00 -20.23 -0.36 -25.93 16 9 C 0.71 7.83 8.12 -86.92 -0.71 7.12 16 10 O -0.56 -7.98 13.37 5.29 0.07 -7.90 16 11 N -0.68 -4.77 5.22 -14.22 -0.07 -4.84 16 12 C 0.23 1.55 6.29 -83.69 -0.53 1.03 16 13 C -0.10 -0.64 8.70 -39.39 -0.34 -0.98 16 14 C -0.04 -0.15 10.04 -39.61 -0.40 -0.55 16 15 C -0.13 -0.71 8.62 -39.55 -0.34 -1.05 16 16 C 0.40 3.32 4.82 -39.61 -0.19 3.13 16 17 F -0.14 -2.54 16.65 2.25 0.04 -2.50 16 18 F -0.16 -2.36 15.31 2.25 0.03 -2.33 16 19 F -0.18 -2.54 15.30 2.25 0.03 -2.50 16 20 F -0.17 -2.41 15.30 2.25 0.03 -2.38 16 21 F -0.17 -2.47 15.32 2.25 0.03 -2.43 16 22 C -0.16 -1.05 8.54 -39.40 -0.34 -1.39 16 23 H 0.06 0.30 8.14 -51.93 -0.42 -0.13 16 24 H 0.06 0.26 6.30 -51.93 -0.33 -0.06 16 25 H 0.09 0.61 8.07 -51.93 -0.42 0.19 16 26 H 0.09 1.24 7.42 -51.93 -0.39 0.86 16 27 H 0.08 0.91 8.07 -51.93 -0.42 0.49 16 28 H 0.06 1.21 8.10 -51.93 -0.42 0.79 16 29 H 0.07 1.43 8.10 -51.93 -0.42 1.01 16 30 H 0.06 1.35 8.14 -51.93 -0.42 0.93 16 31 H 0.06 1.24 8.14 -51.93 -0.42 0.82 16 32 H 0.42 1.69 6.52 -40.82 -0.27 1.42 16 33 H 0.18 1.47 6.24 -52.49 -0.33 1.15 16 34 H 0.19 0.09 8.06 -52.49 -0.42 -0.34 16 35 H 0.18 0.80 7.39 -52.49 -0.39 0.41 16 36 H 0.18 1.05 7.39 -52.49 -0.39 0.67 16 LS Contribution 329.74 15.07 4.97 4.97 Total: -1.00 -46.07 329.74 -3.81 -49.88 By element: Atomic # 1 Polarization: 13.65 SS G_CDS: -5.45 Total: 8.20 kcal Atomic # 6 Polarization: 21.88 SS G_CDS: -2.25 Total: 19.63 kcal Atomic # 7 Polarization: -11.39 SS G_CDS: -0.61 Total: -12.00 kcal Atomic # 8 Polarization: -57.90 SS G_CDS: -0.63 Total: -58.54 kcal Atomic # 9 Polarization: -12.31 SS G_CDS: 0.18 Total: -12.14 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -46.07 -3.81 -49.88 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. REAL300013493719.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 300.845 kcal (2) G-P(sol) polarization free energy of solvation -46.074 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 254.771 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.806 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.880 kcal (6) G-S(sol) free energy of system = (1) + (5) 250.965 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.48 seconds