Wall clock time and date at job start Wed Jan 15 2020 14:54:42 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 O 2 2 C 1.21282 * 1 3 3 C 1.50705 * 120.00054 * 2 1 4 Xx 1.80997 * 109.46818 * 359.97438 * 3 2 1 5 4 F 4.17168 * 69.38415 * 359.97438 * 2 1 3 6 5 F 1.60999 * 90.00233 * 45.00445 * 4 3 2 7 6 F 1.61005 * 90.00009 * 225.00065 * 4 3 2 8 7 F 1.61000 * 89.99663 * 135.00279 * 4 3 2 9 8 F 1.61000 * 90.00337 * 315.00279 * 4 3 2 10 9 N 1.34775 * 120.00066 * 179.72079 * 2 1 3 11 10 C 1.46506 * 119.99908 * 354.99745 * 10 2 1 12 11 C 1.53007 * 115.54951 * 89.73212 * 11 10 2 13 12 N 1.46503 * 109.46965 * 35.21567 * 12 11 10 14 13 C 1.34776 * 119.99830 * 175.10862 * 13 12 11 15 14 O 1.21593 * 120.00018 * 0.02562 * 14 13 12 16 15 C 1.47507 * 119.99725 * 179.97438 * 14 13 12 17 16 N 1.31178 * 122.58298 * 0.29116 * 16 14 13 18 17 S 1.56193 * 108.93522 * 179.97438 * 17 16 14 19 18 N 1.69340 * 97.40259 * 0.02562 * 18 17 16 20 19 C 1.30925 * 106.29480 * 359.74832 * 19 18 17 21 20 O 1.35794 * 123.73484 * 179.97438 * 20 19 18 22 21 C 1.52994 * 117.49697 * 235.44118 * 11 10 2 23 22 C 1.52994 * 60.00037 * 107.49165 * 22 11 10 24 23 H 1.08998 * 109.47058 * 119.99979 * 3 2 1 25 24 H 1.09005 * 109.46742 * 239.99977 * 3 2 1 26 25 H 0.97005 * 120.00194 * 174.99344 * 10 2 1 27 26 H 1.08997 * 109.46776 * 155.21035 * 12 11 10 28 27 H 1.08993 * 109.46996 * 275.22040 * 12 11 10 29 28 H 0.97006 * 120.00258 * 355.11050 * 13 12 11 30 29 H 1.09010 * 117.49670 * 214.97722 * 22 11 10 31 30 H 1.09000 * 117.50485 * 359.97438 * 22 11 10 32 31 H 1.09000 * 117.49908 * 252.51122 * 23 22 11 33 32 H 1.09003 * 117.50056 * 107.48907 * 23 22 11 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 1.9664 1.3051 0.0000 4 9 -0.2560 3.9045 -0.0017 5 9 -0.0756 1.9413 1.1376 6 9 1.6559 3.4204 -1.1391 7 9 1.6551 3.4209 1.1378 8 9 -0.0748 1.9408 -1.1393 9 7 1.8867 -1.1672 0.0057 10 6 1.1584 -2.4330 0.1225 11 6 0.7205 -3.0668 -1.1995 12 7 1.7363 -2.8112 -2.2237 13 6 1.6120 -3.3607 -3.4480 14 8 0.6564 -4.0682 -3.7027 15 6 2.6345 -3.1029 -4.4794 16 7 3.6872 -2.3521 -4.2584 17 16 4.5520 -2.2965 -5.5578 18 7 3.5667 -3.2838 -6.5180 19 6 2.5592 -3.6427 -5.7630 20 8 1.5480 -4.4445 -6.1857 21 6 1.5570 -3.3749 1.2603 22 6 0.2350 -2.6079 1.3298 23 1 2.5930 1.3629 0.8900 24 1 2.5930 1.3628 -0.8900 25 1 2.8540 -1.1691 -0.0676 26 1 0.6023 -4.1420 -1.0653 27 1 -0.2290 -2.6332 -1.5134 28 1 2.4985 -2.2465 -2.0206 29 1 1.5075 -4.4466 1.0671 30 1 2.3614 -3.0532 1.9217 31 1 0.1694 -1.7812 2.0372 32 1 -0.6842 -3.1749 1.1825 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). 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 REAL300032639544.mol2 33 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 14:54:42 Heat of formation + Delta-G solvation = 310.635808 kcal Electronic energy + Delta-G solvation = -31442.969909 eV Core-core repulsion = 25770.409605 eV Total energy + Delta-G solvation = -5672.560304 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 23.86 seconds Orbital eigenvalues (eV) -43.53650 -43.43733 -42.77544 -42.60404 -42.16963 -40.99629 -39.45592 -38.19627 -37.26926 -34.16510 -33.96613 -32.44926 -30.10626 -29.98102 -27.61781 -24.82718 -23.26094 -22.22033 -20.68642 -20.35652 -19.06889 -18.31909 -17.69513 -17.40918 -16.76341 -16.42009 -15.46522 -15.18687 -14.90188 -14.79978 -14.30779 -14.16266 -13.90920 -13.83337 -13.78656 -13.59246 -13.22357 -13.07458 -12.95699 -12.94018 -12.75172 -12.60377 -12.51220 -12.32782 -12.00172 -11.99325 -11.95056 -11.61180 -11.44619 -11.21290 -10.94349 -10.79080 -10.56707 -10.47652 -10.41235 -10.05461 -9.94213 -9.42272 -9.04328 -8.77442 -8.49052 -7.47960 -6.41173 -3.97256 -3.73867 -2.34340 1.40774 1.47859 1.65434 2.62427 3.03470 3.17476 3.30957 3.36310 3.46606 3.51968 3.54663 4.17528 4.31994 4.37085 4.58614 4.89016 5.15086 5.32716 5.45128 5.58814 5.62317 5.69570 5.86670 6.06162 6.28926 6.62724 6.71043 7.04167 7.82272 8.45588 8.83145 9.39547 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.011741 B = 0.003661 C = 0.003120 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2384.175473 B = 7645.455870 C = 8971.623922 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.439 6.439 2 C 0.468 3.532 3 C 0.354 3.646 4 F -0.002 7.002 5 F -0.081 7.081 6 F -0.192 7.192 7 F -0.297 7.297 8 F -0.181 7.181 9 N -0.680 5.680 10 C 0.083 3.917 11 C 0.153 3.847 12 N -0.729 5.729 13 C 0.605 3.395 14 O -0.499 6.499 15 C -0.052 4.052 16 N -0.503 5.503 17 S 0.392 5.608 18 N -0.596 5.596 19 C 0.383 3.617 20 O -0.657 6.657 21 C -0.159 4.159 22 C -0.145 4.145 23 H 0.184 0.816 24 H 0.177 0.823 25 H 0.412 0.588 26 H 0.086 0.914 27 H 0.077 0.923 28 H 0.397 0.603 29 H 0.115 0.885 30 H 0.105 0.895 31 H 0.105 0.895 32 H 0.113 0.887 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.045 7.255 21.475 23.459 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 -0.309 6.309 2 C 0.250 3.750 3 C 0.306 3.694 4 F -0.002 7.002 5 F -0.080 7.080 6 F -0.190 7.190 7 F -0.294 7.294 8 F -0.177 7.177 9 N -0.335 5.335 10 C -0.003 4.003 11 C 0.028 3.972 12 N -0.385 5.385 13 C 0.387 3.613 14 O -0.370 6.370 15 C -0.244 4.244 16 N -0.350 5.350 17 S 0.432 5.568 18 N -0.472 5.472 19 C 0.166 3.834 20 O -0.564 6.564 21 C -0.197 4.197 22 C -0.183 4.183 23 H 0.201 0.799 24 H 0.194 0.806 25 H 0.249 0.751 26 H 0.104 0.896 27 H 0.095 0.905 28 H 0.232 0.768 29 H 0.133 0.867 30 H 0.123 0.877 31 H 0.124 0.876 32 H 0.131 0.869 Dipole moment (debyes) X Y Z Total from point charges 5.641 7.246 20.638 22.589 hybrid contribution -0.781 0.386 0.513 1.011 sum 4.860 7.632 21.151 23.005 Atomic orbital electron populations 1.91053 1.12121 1.84719 1.43020 1.20351 0.90156 0.84573 0.79932 1.30940 0.69483 0.58668 1.10329 1.99968 1.25308 1.87498 1.87402 1.99948 1.81722 1.73569 1.52805 1.99917 1.45398 1.87642 1.86073 1.99926 1.60585 1.71017 1.97871 1.99919 1.95695 1.99543 1.22580 1.44897 1.10712 1.02603 1.75302 1.21053 1.02900 0.84249 0.92124 1.21039 0.92316 1.00206 0.83645 1.45660 1.27052 1.53884 1.11899 1.17032 0.84497 0.79473 0.80266 1.90830 1.30645 1.36354 1.79127 1.22845 0.96538 1.05780 0.99234 1.72020 1.09923 1.20339 1.32757 1.81478 1.33357 1.46893 0.95073 1.77571 1.14464 1.29224 1.25909 1.20861 0.89223 0.87808 0.85530 1.93954 1.34783 1.45934 1.81697 1.23606 0.99155 0.98640 0.98276 1.23311 0.95230 1.02659 0.97142 0.79898 0.80567 0.75086 0.89599 0.90468 0.76799 0.86687 0.87661 0.87648 0.86877 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 622. 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 -0.44 -5.43 11.85 5.56 0.07 -5.36 16 2 C 0.47 3.36 6.99 -10.98 -0.08 3.28 16 3 C 0.35 1.59 5.47 36.01 0.20 1.78 16 4 F 0.00 -0.03 16.66 2.25 0.04 0.01 16 5 F -0.08 -1.11 13.71 2.25 0.03 -1.08 16 6 F -0.19 -2.69 15.87 2.25 0.04 -2.65 16 7 F -0.30 -3.96 15.88 2.25 0.04 -3.93 16 8 F -0.18 -2.93 13.71 2.25 0.03 -2.90 16 9 N -0.68 -3.37 4.39 -47.60 -0.21 -3.58 16 10 C 0.08 0.62 2.18 -131.82 -0.29 0.33 16 11 C 0.15 1.89 5.90 -4.04 -0.02 1.87 16 12 N -0.73 -11.23 5.46 -61.36 -0.33 -11.57 16 13 C 0.61 13.79 7.81 -12.48 -0.10 13.69 16 14 O -0.50 -13.46 15.72 -13.01 -0.20 -13.66 16 15 C -0.05 -1.29 6.69 -83.92 -0.56 -1.85 16 16 N -0.50 -10.48 10.83 24.02 0.26 -10.22 16 17 S 0.39 8.18 24.20 -107.50 -2.60 5.58 16 18 N -0.60 -16.67 12.18 28.49 0.35 -16.33 16 19 C 0.38 11.68 8.19 -17.49 -0.14 11.54 16 20 O -0.66 -23.56 17.64 -37.39 -0.66 -24.22 16 21 C -0.16 -0.79 10.10 -26.74 -0.27 -1.06 16 22 C -0.15 -0.95 9.22 -26.74 -0.25 -1.20 16 23 H 0.18 -0.20 7.65 -51.93 -0.40 -0.60 16 24 H 0.18 0.14 7.65 -51.93 -0.40 -0.26 16 25 H 0.41 0.43 8.66 -40.82 -0.35 0.08 16 26 H 0.09 1.06 7.90 -51.93 -0.41 0.65 16 27 H 0.08 1.13 8.14 -51.93 -0.42 0.71 16 28 H 0.40 4.98 6.97 -40.82 -0.28 4.70 16 29 H 0.11 0.58 8.06 -51.92 -0.42 0.16 16 30 H 0.11 0.32 8.14 -51.93 -0.42 -0.10 16 31 H 0.11 0.69 8.14 -51.93 -0.42 0.26 16 32 H 0.11 0.76 8.14 -51.93 -0.42 0.33 16 LS Contribution 320.10 15.07 4.82 4.82 Total: -1.00 -46.97 320.10 -3.80 -50.78 By element: Atomic # 1 Polarization: 9.87 SS G_CDS: -3.95 Total: 5.92 kcal Atomic # 6 Polarization: 29.90 SS G_CDS: -1.51 Total: 28.39 kcal Atomic # 7 Polarization: -41.76 SS G_CDS: 0.06 Total: -41.69 kcal Atomic # 8 Polarization: -42.45 SS G_CDS: -0.80 Total: -43.25 kcal Atomic # 9 Polarization: -10.72 SS G_CDS: 0.17 Total: -10.55 kcal Atomic # 16 Polarization: 8.18 SS G_CDS: -2.60 Total: 5.58 kcal Total LS contribution 4.82 Total: 4.82 kcal Total: -46.97 -3.80 -50.78 kcal The number of atoms in the molecule is 32 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. REAL300032639544.mol2 33 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 361.413 kcal (2) G-P(sol) polarization free energy of solvation -46.973 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 314.440 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.805 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.778 kcal (6) G-S(sol) free energy of system = (1) + (5) 310.636 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.86 seconds