Wall clock time and date at job start Wed Jan 15 2020 13:48:11 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.47861 * 126.94661 * 180.31185 * 10 2 1 12 11 C 1.56017 * 105.10382 * 182.00542 * 11 10 2 13 12 H 1.09001 * 116.24682 * 158.83944 * 12 11 10 14 13 C 1.57082 * 99.60600 * 32.80837 * 12 11 10 15 14 C 1.49293 * 126.94099 * 0.02562 * 10 2 1 16 15 H 1.08997 * 116.69402 * 16.45510 * 15 10 2 17 16 C 1.56019 * 104.37322 * 246.66757 * 15 10 2 18 17 N 1.49284 * 104.09378 * 287.92050 * 12 11 10 19 18 C 1.34781 * 127.71401 * 246.71016 * 18 12 11 20 19 O 1.21589 * 119.99876 * 0.74802 * 19 18 12 21 20 C 1.47509 * 120.00241 * 180.74929 * 19 18 12 22 21 N 1.31173 * 122.57882 * 0.29462 * 21 19 18 23 22 S 1.56199 * 108.93842 * 179.97438 * 22 21 19 24 23 N 1.69342 * 97.39647 * 359.97438 * 23 22 21 25 24 C 1.30924 * 106.29803 * 359.75045 * 24 23 22 26 25 O 1.35794 * 123.73760 * 179.97438 * 25 24 23 27 26 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 28 27 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 29 28 H 1.08997 * 110.31898 * 300.91243 * 11 10 2 30 29 H 1.09003 * 110.31478 * 63.10257 * 11 10 2 31 30 H 1.09002 * 112.36638 * 64.27876 * 14 12 11 32 31 H 1.09003 * 112.36293 * 191.71309 * 14 12 11 33 32 H 1.08997 * 110.31512 * 47.79069 * 17 15 10 34 33 H 1.08999 * 110.31582 * 169.98244 * 17 15 10 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 3.3546 -1.3458 0.0130 11 6 3.5764 -2.8894 -0.0354 12 1 4.5505 -3.2255 -0.3907 13 6 2.3328 -3.3060 -0.8998 14 6 1.3022 -2.5408 0.0118 15 1 0.2512 -2.6269 -0.2640 16 6 1.7008 -3.1251 1.4025 17 7 3.1748 -3.3571 1.3242 18 6 3.9630 -3.8900 2.2790 19 8 5.1550 -4.0226 2.0792 20 6 3.3794 -4.3123 3.5662 21 7 2.1003 -4.1978 3.8333 22 16 1.8328 -4.7385 5.2741 23 7 3.4281 -5.1691 5.6450 24 6 4.1439 -4.8703 4.5902 25 8 5.4842 -5.0722 4.5065 26 1 2.5930 1.3630 0.8901 27 1 2.5930 1.3630 -0.8899 28 1 3.7979 -0.8722 -0.8629 29 1 3.7818 -0.9305 0.9258 30 1 2.3765 -2.9020 -1.9112 31 1 2.1677 -4.3835 -0.8967 32 1 1.4802 -2.4069 2.1921 33 1 1.1744 -4.0621 1.5842 RHF calculation, no. of doubly occupied orbitals= 65 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300032247265.mol2 34 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 13:48:11 Heat of formation + Delta-G solvation = 328.079855 kcal Electronic energy + Delta-G solvation = -33460.164795 eV Core-core repulsion = 27660.134781 eV Total energy + Delta-G solvation = -5800.030014 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 361.053 amu Computer time = 31.65 seconds Orbital eigenvalues (eV) -43.29067 -43.02805 -42.88937 -42.67271 -42.53386 -41.66115 -39.63076 -38.70637 -37.16193 -34.42436 -32.72588 -31.48369 -30.49760 -29.87938 -29.35831 -26.24290 -25.47094 -22.74722 -21.90127 -20.42126 -19.51188 -18.73027 -18.22160 -17.73376 -17.15681 -16.82453 -16.33740 -15.59087 -15.38943 -14.69987 -14.28820 -14.19845 -13.97350 -13.81729 -13.57606 -13.51012 -13.27675 -13.18367 -13.14030 -13.01320 -12.99094 -12.85067 -12.70108 -12.58777 -12.48445 -12.41619 -12.32723 -12.26421 -12.06034 -11.83766 -11.77923 -11.44466 -11.21384 -10.83302 -10.66324 -10.46810 -10.44603 -10.10847 -9.68523 -9.33220 -9.09933 -8.61770 -8.54932 -7.54868 -6.47802 -4.04674 -3.54485 -2.53784 1.41525 1.42691 1.55581 2.50406 2.87669 2.93344 3.18586 3.29473 3.31170 3.31971 3.83171 3.90143 4.12811 4.39820 4.50646 4.60155 4.80393 4.84383 5.09697 5.18261 5.29251 5.44908 5.49730 5.70999 5.76003 5.95573 6.25972 6.44507 6.63559 6.97120 7.58269 8.37104 8.66235 9.32796 Molecular weight = 361.05amu Principal moments of inertia in cm(-1) A = 0.015109 B = 0.003100 C = 0.002926 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1852.754995 B = 9029.050134 C = 9568.684965 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.453 6.453 2 C 0.479 3.521 3 C 0.382 3.618 4 F -0.134 7.134 5 F -0.199 7.199 6 F -0.125 7.125 7 F -0.216 7.216 8 F -0.113 7.113 9 N -0.609 5.609 10 C 0.062 3.938 11 C 0.134 3.866 12 H 0.144 0.856 13 C -0.146 4.146 14 C 0.129 3.871 15 H 0.146 0.854 16 C 0.110 3.890 17 N -0.627 5.627 18 C 0.628 3.372 19 O -0.497 6.497 20 C -0.055 4.055 21 N -0.495 5.495 22 S 0.398 5.602 23 N -0.597 5.597 24 C 0.385 3.615 25 O -0.659 6.659 26 H 0.185 0.815 27 H 0.185 0.815 28 H 0.092 0.908 29 H 0.090 0.910 30 H 0.097 0.903 31 H 0.104 0.896 32 H 0.082 0.918 33 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.690 7.175 -15.304 17.835 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 -0.323 6.323 2 C 0.262 3.738 3 C 0.335 3.665 4 F -0.134 7.134 5 F -0.198 7.198 6 F -0.123 7.123 7 F -0.214 7.214 8 F -0.112 7.112 9 N -0.347 5.347 10 C -0.061 4.061 11 C 0.030 3.970 12 H 0.162 0.838 13 C -0.185 4.185 14 C 0.029 3.971 15 H 0.164 0.836 16 C -0.014 4.014 17 N -0.367 5.367 18 C 0.414 3.586 19 O -0.368 6.368 20 C -0.246 4.246 21 N -0.342 5.342 22 S 0.438 5.562 23 N -0.473 5.473 24 C 0.167 3.833 25 O -0.566 6.566 26 H 0.202 0.798 27 H 0.202 0.798 28 H 0.110 0.890 29 H 0.109 0.891 30 H 0.115 0.885 31 H 0.122 0.878 32 H 0.100 0.900 33 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges -6.692 6.847 -14.211 17.136 hybrid contribution 0.738 0.962 -0.841 1.476 sum -5.954 7.809 -15.053 17.973 Atomic orbital electron populations 1.91081 1.11411 1.84953 1.44821 1.19696 0.89505 0.83377 0.81227 1.31693 0.66596 0.57295 1.10866 1.99999 1.98743 1.98402 1.16241 1.99921 1.87128 1.97490 1.35226 1.99914 1.96409 1.96013 1.19925 1.99922 1.91615 1.97445 1.32441 1.99914 1.97028 1.91319 1.22891 1.49193 1.08538 1.03816 1.73144 1.23490 0.78825 1.00453 1.03310 1.23699 1.00122 0.89646 0.83561 0.83836 1.24332 0.93846 1.02064 0.98244 1.24396 0.99849 0.76557 0.96334 0.83649 1.23076 0.81054 1.02027 0.95195 1.49513 1.08753 1.64451 1.13956 1.16714 0.84785 0.76218 0.80906 1.90838 1.13939 1.53393 1.78641 1.22738 0.88914 1.12877 1.00112 1.72234 1.20784 1.20237 1.20936 1.81593 1.19961 1.50713 1.03979 1.77568 0.99279 1.42313 1.28090 1.20838 0.93557 0.84727 0.84173 1.93951 1.03390 1.71249 1.88006 0.79816 0.79816 0.89010 0.89141 0.88462 0.87768 0.90011 0.88887 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 714. 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 -0.45 -5.54 12.83 5.55 0.07 -5.47 16 2 C 0.48 3.59 7.22 -10.98 -0.08 3.51 16 3 C 0.38 1.84 4.75 36.01 0.17 2.01 16 4 F -0.13 -2.44 16.66 2.25 0.04 -2.40 16 5 F -0.20 -2.77 15.87 2.25 0.04 -2.73 16 6 F -0.12 -1.82 13.72 2.25 0.03 -1.79 16 7 F -0.22 -2.85 15.88 2.25 0.04 -2.81 16 8 F -0.11 -1.75 13.70 2.25 0.03 -1.72 16 9 N -0.61 -3.76 2.96 -156.57 -0.46 -4.23 16 10 C 0.06 0.30 6.00 -1.68 -0.01 0.29 16 11 C 0.13 1.09 5.23 -62.56 -0.33 0.76 16 12 H 0.14 1.14 8.09 -51.93 -0.42 0.72 16 13 C -0.15 -0.82 6.84 -22.10 -0.15 -0.97 16 14 C 0.13 0.93 5.23 -62.35 -0.33 0.60 16 15 H 0.15 0.94 8.08 -51.93 -0.42 0.52 16 16 C 0.11 1.25 4.91 -0.80 0.00 1.24 16 17 N -0.63 -8.65 3.00 -156.74 -0.47 -9.12 16 18 C 0.63 13.16 7.90 -12.48 -0.10 13.07 16 19 O -0.50 -12.22 16.13 -13.00 -0.21 -12.43 16 20 C -0.05 -1.32 6.64 -83.92 -0.56 -1.87 16 21 N -0.49 -10.14 8.61 24.03 0.21 -9.94 16 22 S 0.40 8.24 24.20 -107.50 -2.60 5.64 16 23 N -0.60 -16.33 12.18 28.50 0.35 -15.98 16 24 C 0.38 11.31 8.19 -17.49 -0.14 11.17 16 25 O -0.66 -22.80 17.64 -37.39 -0.66 -23.46 16 26 H 0.18 0.18 7.65 -51.92 -0.40 -0.22 16 27 H 0.18 -0.11 7.65 -51.93 -0.40 -0.51 16 28 H 0.09 0.05 8.14 -51.93 -0.42 -0.37 16 29 H 0.09 0.50 8.14 -51.93 -0.42 0.07 16 30 H 0.10 0.33 8.14 -51.93 -0.42 -0.10 16 31 H 0.10 0.64 8.14 -51.93 -0.42 0.22 16 32 H 0.08 1.07 7.82 -51.93 -0.41 0.67 16 33 H 0.09 1.14 7.60 -51.93 -0.39 0.74 16 LS Contribution 315.73 15.07 4.76 4.76 Total: -1.00 -45.64 315.73 -4.50 -50.14 By element: Atomic # 1 Polarization: 5.88 SS G_CDS: -4.13 Total: 1.75 kcal Atomic # 6 Polarization: 31.33 SS G_CDS: -1.53 Total: 29.81 kcal Atomic # 7 Polarization: -38.89 SS G_CDS: -0.38 Total: -39.27 kcal Atomic # 8 Polarization: -40.57 SS G_CDS: -0.80 Total: -41.36 kcal Atomic # 9 Polarization: -11.63 SS G_CDS: 0.17 Total: -11.46 kcal Atomic # 16 Polarization: 8.24 SS G_CDS: -2.60 Total: 5.64 kcal Total LS contribution 4.76 Total: 4.76 kcal Total: -45.64 -4.50 -50.14 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. REAL300032247265.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 378.216 kcal (2) G-P(sol) polarization free energy of solvation -45.635 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 332.581 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.502 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.137 kcal (6) G-S(sol) free energy of system = (1) + (5) 328.080 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.65 seconds