Wall clock time and date at job start Wed Jan 15 2020 14:03:14 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 1.21284 * 1 3 3 C 1.50703 * 119.99597 * 2 1 4 Xx 1.80998 * 109.47335 * 359.97438 * 3 2 1 5 4 F 4.17173 * 69.38104 * 359.97438 * 2 1 3 6 5 F 1.60995 * 90.00172 * 135.00204 * 4 3 2 7 6 F 1.61000 * 90.00038 * 315.00408 * 4 3 2 8 7 F 1.61000 * 90.00138 * 225.00295 * 4 3 2 9 8 F 1.61006 * 90.00071 * 45.00093 * 4 3 2 10 9 N 1.34775 * 120.00192 * 179.71991 * 2 1 3 11 10 C 1.47420 * 125.64922 * 175.38346 * 10 2 1 12 11 C 1.54900 * 104.83734 * 155.83592 * 11 10 2 13 12 C 1.55164 * 101.57951 * 37.00715 * 12 11 10 14 13 C 1.47025 * 125.64947 * 355.07711 * 10 2 1 15 14 H 1.09007 * 110.15279 * 300.54174 * 14 10 2 16 15 C 1.53002 * 109.73275 * 61.62808 * 14 10 2 17 16 N 1.46496 * 109.47291 * 183.02703 * 16 14 10 18 17 C 1.34779 * 120.00183 * 185.00253 * 17 16 14 19 18 O 1.21589 * 119.99588 * 0.02562 * 18 17 16 20 19 C 1.47503 * 119.99789 * 180.02562 * 18 17 16 21 20 N 1.31175 * 122.58234 * 0.29032 * 20 18 17 22 21 S 1.56198 * 108.93612 * 179.97438 * 21 20 18 23 22 N 1.69349 * 97.39791 * 0.02562 * 22 21 20 24 23 C 1.30920 * 106.29930 * 359.74931 * 23 22 21 25 24 O 1.35794 * 123.73797 * 179.97438 * 24 23 22 26 25 H 1.08998 * 109.46880 * 120.00140 * 3 2 1 27 26 H 1.09001 * 109.46964 * 239.99675 * 3 2 1 28 27 H 1.09004 * 110.36607 * 274.67761 * 11 10 2 29 28 H 1.09007 * 110.36339 * 36.99512 * 11 10 2 30 29 H 1.08994 * 111.01211 * 155.08037 * 12 11 10 31 30 H 1.09004 * 111.00555 * 278.93788 * 12 11 10 32 31 H 1.08997 * 110.72001 * 82.86497 * 13 12 11 33 32 H 1.08996 * 110.72063 * 206.13578 * 13 12 11 34 33 H 1.08998 * 109.47228 * 303.03452 * 16 14 10 35 34 H 1.08999 * 109.46834 * 63.03013 * 16 14 10 36 35 H 0.96998 * 119.99650 * 5.01301 * 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 -0.2562 3.9045 -0.0017 5 9 1.6549 3.4210 1.1378 6 9 -0.0749 1.9408 -1.1393 7 9 1.6557 3.4204 -1.1391 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1672 0.0057 10 6 3.3504 -1.3146 -0.0900 11 6 3.6548 -2.6846 0.5658 12 6 2.4380 -3.5287 0.1028 13 6 1.2844 -2.5039 0.1148 14 1 0.7233 -2.5882 1.0455 15 6 0.3564 -2.7511 -1.0763 16 7 -0.2958 -4.0541 -0.9250 17 6 -1.0843 -4.5312 -1.9085 18 8 -1.2539 -3.8804 -2.9214 19 6 -1.7415 -5.8430 -1.7558 20 7 -1.5982 -6.5843 -0.6832 21 16 -2.4276 -7.8961 -0.8591 22 7 -3.0427 -7.5601 -2.4008 23 6 -2.5669 -6.3882 -2.7388 24 8 -2.8397 -5.7754 -3.9195 25 1 2.5929 1.3629 0.8900 26 1 2.5930 1.3629 -0.8900 27 1 3.6642 -1.3157 -1.1339 28 1 3.8489 -0.5136 0.4560 29 1 4.5871 -3.1016 0.1851 30 1 3.6812 -2.6004 1.6523 31 1 2.6001 -3.9206 -0.9013 32 1 2.2396 -4.3374 0.8062 33 1 -0.4008 -1.9680 -1.1156 34 1 0.9379 -2.7407 -1.9982 35 1 -0.1603 -4.5733 -0.1171 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 REAL300032369110.mol2 36 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 14:03:14 Heat of formation + Delta-G solvation = 284.618322 kcal Electronic energy + Delta-G solvation = -33347.968780 eV Core-core repulsion = 27518.742655 eV Total energy + Delta-G solvation = -5829.226126 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 30.52 seconds Orbital eigenvalues (eV) -43.34140 -43.08787 -42.86683 -42.69551 -42.57156 -41.22776 -39.40522 -38.38684 -37.38086 -34.63880 -33.00128 -32.46725 -30.94395 -29.94173 -29.45078 -26.50845 -24.81140 -23.40660 -21.85454 -20.51231 -19.99881 -18.92984 -18.30823 -17.60824 -17.54086 -16.74175 -16.50939 -15.58507 -15.19704 -15.14189 -14.54765 -14.41070 -14.18452 -13.98082 -13.80651 -13.62436 -13.52272 -13.43178 -13.31002 -13.17506 -13.07717 -12.92552 -12.90446 -12.68432 -12.62730 -12.53107 -12.44345 -12.31866 -12.20573 -12.09167 -11.44554 -11.41124 -11.33792 -11.21523 -10.82569 -10.68148 -10.40099 -10.34782 -10.14889 -9.64616 -9.34718 -8.97923 -8.69759 -8.42683 -7.42170 -6.35168 -4.07469 -3.56894 -2.61345 1.35352 1.44632 1.55646 2.68685 2.79537 3.05972 3.20174 3.37307 3.58816 3.59709 3.77235 3.90683 4.13835 4.33353 4.50006 4.63512 4.65087 4.84442 5.04374 5.07796 5.20538 5.40792 5.54329 5.66297 5.74142 6.00219 6.13855 6.30304 6.70765 6.78487 6.93295 7.91535 8.52041 8.91556 9.45324 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.015100 B = 0.002611 C = 0.002391 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1853.877133 B =10721.850623 C =11706.502063 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 0.384 3.616 4 F -0.128 7.128 5 F -0.217 7.217 6 F -0.104 7.104 7 F -0.212 7.212 8 F -0.120 7.120 9 N -0.603 5.603 10 C 0.076 3.924 11 C -0.129 4.129 12 C -0.130 4.130 13 C 0.136 3.864 14 H 0.096 0.904 15 C 0.109 3.891 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 0.390 5.610 22 N -0.598 5.598 23 C 0.384 3.616 24 O -0.657 6.657 25 H 0.185 0.815 26 H 0.185 0.815 27 H 0.090 0.910 28 H 0.082 0.918 29 H 0.095 0.905 30 H 0.084 0.916 31 H 0.091 0.909 32 H 0.096 0.904 33 H 0.081 0.919 34 H 0.071 0.929 35 H 0.403 0.597 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.416 9.053 14.196 28.841 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 -0.305 6.305 2 C 0.252 3.748 3 C 0.337 3.663 4 F -0.128 7.128 5 F -0.216 7.216 6 F -0.102 7.102 7 F -0.210 7.210 8 F -0.118 7.118 9 N -0.341 5.341 10 C -0.045 4.045 11 C -0.167 4.167 12 C -0.168 4.168 13 C 0.034 3.966 14 H 0.114 0.886 15 C -0.016 4.016 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 0.430 5.570 22 N -0.474 5.474 23 C 0.166 3.834 24 O -0.565 6.565 25 H 0.202 0.798 26 H 0.202 0.798 27 H 0.109 0.891 28 H 0.100 0.900 29 H 0.113 0.887 30 H 0.102 0.898 31 H 0.109 0.891 32 H 0.115 0.885 33 H 0.099 0.901 34 H 0.090 0.910 35 H 0.238 0.762 Dipole moment (debyes) X Y Z Total from point charges 22.132 8.292 14.039 27.490 hybrid contribution -0.006 1.791 -0.354 1.826 sum 22.126 10.083 13.685 27.902 Atomic orbital electron populations 1.91145 1.11442 1.84823 1.43067 1.19795 0.89687 0.83607 0.81718 1.31556 0.66340 0.57687 1.10732 2.00000 1.99973 1.99986 1.12865 1.99919 1.88866 1.97441 1.35333 1.99917 1.96582 1.93673 1.20033 1.99921 1.89125 1.97458 1.34493 1.99914 1.96615 1.93931 1.21350 1.48287 1.08389 1.03693 1.73728 1.22838 0.78700 1.00251 1.02730 1.22776 0.99332 0.93106 1.01446 1.22847 0.92640 0.96980 1.04348 1.21990 0.95318 0.79211 1.00099 0.88628 1.21584 0.96246 0.87050 0.96757 1.45629 1.50926 1.20227 1.21682 1.17003 0.77918 0.83660 0.82563 1.90827 1.60185 1.57610 1.28416 1.22849 1.08688 0.98936 0.93895 1.72070 1.23840 1.10407 1.28292 1.81466 1.35834 1.20526 1.19176 1.77554 1.38140 1.22595 1.09066 1.20861 0.84928 0.85770 0.91842 1.93951 1.74262 1.67735 1.20510 0.79807 0.79800 0.89142 0.89994 0.88689 0.89769 0.89088 0.88546 0.90069 0.91046 0.76247 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 663. 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 -5.80 11.27 5.55 0.06 -5.74 16 2 C 0.47 3.32 6.99 -10.98 -0.08 3.24 16 3 C 0.38 1.33 4.41 36.01 0.16 1.49 16 4 F -0.13 -2.36 16.66 2.25 0.04 -2.32 16 5 F -0.22 -2.73 15.88 2.25 0.04 -2.69 16 6 F -0.10 -1.64 13.71 2.25 0.03 -1.61 16 7 F -0.21 -2.75 15.87 2.25 0.04 -2.71 16 8 F -0.12 -1.79 13.71 2.25 0.03 -1.76 16 9 N -0.60 -2.85 3.06 -163.02 -0.50 -3.35 16 10 C 0.08 0.01 6.74 -2.54 -0.02 0.00 16 11 C -0.13 -0.13 7.08 -24.58 -0.17 -0.30 16 12 C -0.13 -0.60 6.13 -24.90 -0.15 -0.75 16 13 C 0.14 1.00 2.98 -66.96 -0.20 0.80 16 14 H 0.10 0.74 8.14 -51.93 -0.42 0.31 16 15 C 0.11 1.44 5.04 -4.04 -0.02 1.42 16 16 N -0.73 -12.07 5.33 -61.36 -0.33 -12.39 16 17 C 0.61 14.46 7.81 -12.48 -0.10 14.36 16 18 O -0.50 -14.04 15.72 -13.00 -0.20 -14.25 16 19 C -0.05 -1.33 6.69 -83.92 -0.56 -1.90 16 20 N -0.50 -11.08 10.83 24.03 0.26 -10.82 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 12.00 8.19 -17.49 -0.14 11.86 16 24 O -0.66 -24.07 17.64 -37.39 -0.66 -24.73 16 25 H 0.18 -0.40 7.45 -51.93 -0.39 -0.78 16 26 H 0.18 -0.29 7.65 -51.93 -0.40 -0.69 16 27 H 0.09 -0.06 8.14 -51.93 -0.42 -0.48 16 28 H 0.08 -0.30 7.46 -51.93 -0.39 -0.68 16 29 H 0.09 0.00 8.14 -51.93 -0.42 -0.43 16 30 H 0.08 0.04 8.14 -51.93 -0.42 -0.38 16 31 H 0.09 0.53 7.81 -51.93 -0.41 0.13 16 32 H 0.10 0.41 8.14 -51.93 -0.42 -0.01 16 33 H 0.08 1.33 6.59 -51.93 -0.34 0.99 16 34 H 0.07 0.96 8.07 -51.93 -0.42 0.54 16 35 H 0.40 5.70 7.84 -40.82 -0.32 5.38 16 LS Contribution 331.68 15.07 5.00 5.00 Total: -1.00 -49.67 331.68 -4.51 -54.18 By element: Atomic # 1 Polarization: 8.67 SS G_CDS: -4.77 Total: 3.89 kcal Atomic # 6 Polarization: 31.50 SS G_CDS: -1.28 Total: 30.22 kcal Atomic # 7 Polarization: -43.18 SS G_CDS: -0.22 Total: -43.40 kcal Atomic # 8 Polarization: -43.91 SS G_CDS: -0.80 Total: -44.71 kcal Atomic # 9 Polarization: -11.27 SS G_CDS: 0.17 Total: -11.10 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: -49.67 -4.51 -54.18 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. REAL300032369110.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 338.796 kcal (2) G-P(sol) polarization free energy of solvation -49.668 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 289.128 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.509 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.177 kcal (6) G-S(sol) free energy of system = (1) + (5) 284.618 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.53 seconds