Wall clock time and date at job start Thu Jan 16 2020 19:35:52 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 1.21277 * 1 3 3 C 1.50707 * 119.99901 * 2 1 4 Xx 1.80998 * 109.46824 * 359.97438 * 3 2 1 5 4 F 4.17174 * 69.38036 * 359.97438 * 2 1 3 6 5 F 1.60992 * 90.00176 * 134.99924 * 4 3 2 7 6 F 1.61004 * 90.00081 * 314.99850 * 4 3 2 8 7 F 1.61001 * 90.00171 * 225.00154 * 4 3 2 9 8 F 1.60994 * 90.00342 * 44.99911 * 4 3 2 10 9 N 1.34775 * 120.00584 * 179.72406 * 2 1 3 11 10 C 1.47428 * 125.65198 * 175.26067 * 10 2 1 12 11 C 1.54907 * 104.82849 * 204.09059 * 11 10 2 13 12 C 1.55156 * 101.58536 * 322.98386 * 12 11 10 14 13 C 1.47026 * 125.64784 * 354.94530 * 10 2 1 15 14 H 1.09006 * 109.60266 * 59.58888 * 14 10 2 16 15 C 1.53001 * 110.28801 * 298.50140 * 14 10 2 17 16 N 1.46505 * 109.46807 * 176.95772 * 16 14 10 18 17 C 1.34780 * 119.99955 * 184.88692 * 17 16 14 19 18 O 1.21598 * 119.99857 * 359.97438 * 18 17 16 20 19 C 1.47507 * 119.99958 * 180.02562 * 18 17 16 21 20 N 1.31172 * 122.58227 * 0.28058 * 20 18 17 22 21 S 1.56191 * 108.93887 * 179.97438 * 21 20 18 23 22 N 1.69339 * 97.39851 * 0.02562 * 22 21 20 24 23 C 1.30928 * 106.29806 * 359.74486 * 23 22 21 25 24 O 1.35790 * 123.73321 * 180.02562 * 24 23 22 26 25 H 1.08994 * 109.47214 * 119.99382 * 3 2 1 27 26 H 1.09004 * 109.47137 * 239.99973 * 3 2 1 28 27 H 1.08996 * 110.36007 * 322.92554 * 11 10 2 29 28 H 1.08990 * 110.36628 * 85.24854 * 11 10 2 30 29 H 1.08995 * 111.01021 * 81.06508 * 12 11 10 31 30 H 1.09003 * 111.00232 * 204.91535 * 12 11 10 32 31 H 1.08996 * 110.72094 * 153.86221 * 13 12 11 33 32 H 1.08997 * 110.72151 * 277.14432 * 13 12 11 34 33 H 1.09003 * 109.47286 * 296.94931 * 16 14 10 35 34 H 1.08994 * 109.47784 * 56.95668 * 16 14 10 36 35 H 0.97001 * 120.00147 * 4.87307 * 17 16 14 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 1.3052 0.0000 4 9 -0.2564 3.9045 -0.0017 5 9 1.6547 3.4209 1.1378 6 9 -0.0748 1.9407 -1.1394 7 9 1.6557 3.4204 -1.1391 8 9 -0.0757 1.9413 1.1374 9 7 1.8868 -1.1671 0.0056 10 6 3.3503 -1.3147 -0.0926 11 6 3.5680 -2.7413 -0.6557 12 6 2.4343 -3.5312 0.0500 13 6 1.2847 -2.5038 0.1173 14 1 0.5948 -2.6645 -0.7112 15 6 0.5411 -2.6412 1.4474 16 7 -0.1119 -3.9513 1.5087 17 6 -0.9101 -4.2584 2.5504 18 8 -1.0878 -3.4482 3.4396 19 6 -1.5670 -5.5776 2.6124 20 7 -1.4057 -6.4913 1.6851 21 16 -2.2399 -7.7550 2.0682 22 7 -2.8829 -7.1607 3.5176 23 6 -2.4033 -5.9513 3.6638 24 8 -2.6944 -5.1470 4.7184 25 1 2.5928 1.3630 0.8900 26 1 2.5930 1.3629 -0.8900 27 1 3.7615 -0.5707 -0.7749 28 1 3.8079 -1.2216 0.8921 29 1 3.4406 -2.7579 -1.7381 30 1 4.5475 -3.1275 -0.3733 31 1 2.1441 -4.3999 -0.5408 32 1 2.7390 -3.8298 1.0530 33 1 1.2494 -2.5495 2.2709 34 1 -0.2111 -1.8564 1.5261 35 1 0.0301 -4.5976 0.7994 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300033281317.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:35:52 Heat of formation + Delta-G solvation = 284.291008 kcal Electronic energy + Delta-G solvation = -33368.730459 eV Core-core repulsion = 27539.490140 eV Total energy + Delta-G solvation = -5829.240319 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 32.67 seconds Orbital eigenvalues (eV) -43.33027 -43.06654 -42.85813 -42.67311 -42.55734 -41.21686 -39.41633 -38.39205 -37.38815 -34.64895 -33.00370 -32.47394 -30.93316 -29.94607 -29.46195 -26.52401 -24.82505 -23.42392 -21.86742 -20.49030 -19.99079 -18.92936 -18.31918 -17.63304 -17.56127 -16.71540 -16.52470 -15.62593 -15.18549 -15.15625 -14.48774 -14.40208 -14.17693 -13.96898 -13.81338 -13.62314 -13.54852 -13.46511 -13.31544 -13.17126 -13.07189 -12.92935 -12.86913 -12.68641 -12.61832 -12.52174 -12.42591 -12.31403 -12.22090 -12.09408 -11.43688 -11.41445 -11.31938 -11.20723 -10.84840 -10.66694 -10.40741 -10.35111 -10.12929 -9.64583 -9.35549 -8.98499 -8.73234 -8.43240 -7.42459 -6.35478 -4.05881 -3.55333 -2.59831 1.34356 1.47206 1.55014 2.67967 2.79598 3.07287 3.21619 3.36858 3.57884 3.58648 3.76201 3.89989 4.14267 4.32407 4.48547 4.63607 4.65020 4.83495 5.03812 5.07444 5.19888 5.39173 5.52295 5.64962 5.69186 5.96618 6.12932 6.30172 6.69888 6.76836 6.93461 7.89944 8.51580 8.90290 9.45091 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.014691 B = 0.002666 C = 0.002402 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1905.502831 B =10501.748208 C =11653.250797 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.437 6.437 2 C 0.470 3.530 3 C 0.383 3.617 4 F -0.128 7.128 5 F -0.209 7.209 6 F -0.122 7.122 7 F -0.220 7.220 8 F -0.102 7.102 9 N -0.602 5.602 10 C 0.075 3.925 11 C -0.127 4.127 12 C -0.131 4.131 13 C 0.135 3.865 14 H 0.096 0.904 15 C 0.111 3.889 16 N -0.728 5.728 17 C 0.607 3.393 18 O -0.499 6.499 19 C -0.051 4.051 20 N -0.499 5.499 21 S 0.391 5.609 22 N -0.598 5.598 23 C 0.384 3.616 24 O -0.657 6.657 25 H 0.186 0.814 26 H 0.183 0.817 27 H 0.084 0.916 28 H 0.089 0.911 29 H 0.084 0.916 30 H 0.095 0.905 31 H 0.097 0.903 32 H 0.090 0.910 33 H 0.067 0.933 34 H 0.081 0.919 35 H 0.403 0.597 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.989 6.715 -16.397 29.025 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 -0.304 6.304 2 C 0.252 3.748 3 C 0.336 3.664 4 F -0.128 7.128 5 F -0.207 7.207 6 F -0.120 7.120 7 F -0.218 7.218 8 F -0.100 7.100 9 N -0.341 5.341 10 C -0.047 4.047 11 C -0.165 4.165 12 C -0.169 4.169 13 C 0.033 3.967 14 H 0.114 0.886 15 C -0.015 4.015 16 N -0.385 5.385 17 C 0.389 3.611 18 O -0.370 6.370 19 C -0.244 4.244 20 N -0.346 5.346 21 S 0.431 5.569 22 N -0.474 5.474 23 C 0.166 3.834 24 O -0.564 6.564 25 H 0.203 0.797 26 H 0.200 0.800 27 H 0.102 0.898 28 H 0.107 0.893 29 H 0.103 0.897 30 H 0.113 0.887 31 H 0.115 0.885 32 H 0.109 0.891 33 H 0.086 0.914 34 H 0.099 0.901 35 H 0.238 0.762 Dipole moment (debyes) X Y Z Total from point charges 21.702 5.989 -16.118 27.688 hybrid contribution -0.002 1.838 0.180 1.847 sum 21.700 7.826 -15.939 28.039 Atomic orbital electron populations 1.91148 1.11459 1.84856 1.42973 1.19800 0.89691 0.83611 0.81692 1.31575 0.66469 0.57618 1.10736 2.00000 1.99779 1.99621 1.13385 1.99920 1.88086 1.97461 1.35242 1.99914 1.96446 1.95129 1.20485 1.99920 1.90045 1.97416 1.34453 1.99917 1.96730 1.92485 1.20899 1.48301 1.08467 1.03726 1.73582 1.22844 0.79070 1.00290 1.02457 1.22759 1.00046 0.92579 1.01145 1.22858 0.93589 0.97325 1.03153 1.21974 0.96222 0.79294 0.99225 0.88567 1.21516 0.97323 0.87387 0.95246 1.45619 1.50471 1.16377 1.25984 1.17016 0.77834 0.85043 0.81254 1.90833 1.60346 1.48418 1.37362 1.22834 1.08567 0.96201 0.96770 1.72061 1.24215 1.07771 1.30590 1.81460 1.34696 1.21694 1.19061 1.77557 1.37339 1.17213 1.15246 1.20859 0.84982 0.87101 0.90459 1.93951 1.74001 1.55634 1.32836 0.79658 0.79967 0.89776 0.89313 0.89741 0.88685 0.88478 0.89135 0.91433 0.90058 0.76195 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 690. 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 -5.89 11.67 5.56 0.06 -5.82 16 2 C 0.47 3.40 6.92 -10.98 -0.08 3.33 16 3 C 0.38 1.41 4.56 36.01 0.16 1.58 16 4 F -0.13 -2.38 16.66 2.25 0.04 -2.34 16 5 F -0.21 -2.77 15.88 2.25 0.04 -2.73 16 6 F -0.12 -1.84 13.71 2.25 0.03 -1.81 16 7 F -0.22 -2.81 15.87 2.25 0.04 -2.77 16 8 F -0.10 -1.65 13.71 2.25 0.03 -1.62 16 9 N -0.60 -2.88 3.08 -163.01 -0.50 -3.38 16 10 C 0.08 0.01 6.65 -2.53 -0.02 -0.01 16 11 C -0.13 -0.12 7.09 -24.58 -0.17 -0.29 16 12 C -0.13 -0.57 5.98 -24.89 -0.15 -0.72 16 13 C 0.13 1.00 2.93 -66.95 -0.20 0.81 16 14 H 0.10 0.80 8.14 -51.93 -0.42 0.37 16 15 C 0.11 1.44 5.07 -4.04 -0.02 1.42 16 16 N -0.73 -11.99 5.39 -61.35 -0.33 -12.32 16 17 C 0.61 14.46 7.81 -12.48 -0.10 14.36 16 18 O -0.50 -14.04 15.72 -13.01 -0.20 -14.25 16 19 C -0.05 -1.34 6.69 -83.92 -0.56 -1.90 16 20 N -0.50 -11.06 10.83 24.02 0.26 -10.80 16 21 S 0.39 8.53 24.20 -107.50 -2.60 5.93 16 22 N -0.60 -17.18 12.18 28.50 0.35 -16.83 16 23 C 0.38 12.01 8.19 -17.49 -0.14 11.86 16 24 O -0.66 -24.09 17.64 -37.37 -0.66 -24.75 16 25 H 0.19 -0.24 7.65 -51.93 -0.40 -0.64 16 26 H 0.18 -0.37 7.28 -51.93 -0.38 -0.75 16 27 H 0.08 -0.29 7.52 -51.93 -0.39 -0.68 16 28 H 0.09 -0.10 8.14 -51.93 -0.42 -0.52 16 29 H 0.08 0.06 8.14 -51.93 -0.42 -0.37 16 30 H 0.09 -0.02 8.14 -51.93 -0.42 -0.45 16 31 H 0.10 0.39 8.14 -51.93 -0.42 -0.03 16 32 H 0.09 0.47 7.79 -51.93 -0.40 0.07 16 33 H 0.07 0.85 8.07 -51.93 -0.42 0.43 16 34 H 0.08 1.34 6.96 -51.93 -0.36 0.98 16 35 H 0.40 5.64 7.67 -40.82 -0.31 5.33 16 LS Contribution 332.05 15.07 5.00 5.00 Total: -1.00 -49.81 332.05 -4.50 -54.31 By element: Atomic # 1 Polarization: 8.53 SS G_CDS: -4.78 Total: 3.75 kcal Atomic # 6 Polarization: 31.70 SS G_CDS: -1.27 Total: 30.43 kcal Atomic # 7 Polarization: -43.11 SS G_CDS: -0.22 Total: -43.33 kcal Atomic # 8 Polarization: -44.02 SS G_CDS: -0.80 Total: -44.82 kcal Atomic # 9 Polarization: -11.44 SS G_CDS: 0.17 Total: -11.27 kcal Atomic # 16 Polarization: 8.53 SS G_CDS: -2.60 Total: 5.93 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -49.81 -4.50 -54.31 kcal The number of atoms in the molecule is 35 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. REAL300033281317.mol2 36 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 338.600 kcal (2) G-P(sol) polarization free energy of solvation -49.810 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 288.790 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.499 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.309 kcal (6) G-S(sol) free energy of system = (1) + (5) 284.291 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.68 seconds