Wall clock time and date at job start Thu Jan 16 2020 19:42:54 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 C 1.52992 * 1 3 3 C 1.53372 * 109.61237 * 2 1 4 4 N 1.46964 * 108.63829 * 169.16383 * 3 2 1 5 5 C 1.34780 * 120.59238 * 124.74815 * 4 3 2 6 6 O 1.21592 * 119.99960 * 187.13443 * 5 4 3 7 7 C 1.47512 * 119.99892 * 7.13506 * 5 4 3 8 8 N 1.31176 * 122.57683 * 7.28006 * 7 5 4 9 9 S 1.56193 * 108.93124 * 179.97438 * 8 7 5 10 10 N 1.69341 * 97.40243 * 359.97438 * 9 8 7 11 11 C 1.30920 * 106.29646 * 359.75448 * 10 9 8 12 12 O 1.35793 * 123.73929 * 179.97438 * 11 10 9 13 13 C 1.46961 * 118.81419 * 304.77854 * 4 3 2 14 14 C 1.53370 * 108.63655 * 55.22321 * 13 4 3 15 15 N 1.46967 * 109.60862 * 119.14339 * 2 1 3 16 16 C 1.34777 * 120.59684 * 5.01326 * 15 2 1 17 17 O 1.21282 * 119.99619 * 354.97584 * 16 15 2 18 18 C 1.50697 * 120.00190 * 174.98280 * 16 15 2 19 Xx 1.81007 * 109.47006 * 179.97438 * 18 16 15 20 19 F 6.50862 * 67.76594 * 123.32962 * 2 1 3 21 20 F 1.61000 * 89.99953 * 134.99807 * 19 18 16 22 21 F 1.61000 * 90.00047 * 314.99807 * 19 18 16 23 22 F 1.60997 * 90.00162 * 224.99693 * 19 18 16 24 23 F 1.61006 * 89.99741 * 44.99793 * 19 18 16 25 24 H 1.09000 * 109.47635 * 296.28056 * 1 2 3 26 25 H 1.09002 * 109.47270 * 56.28465 * 1 2 3 27 26 H 1.09003 * 109.47089 * 176.28322 * 1 2 3 28 27 H 1.08995 * 109.61493 * 239.48275 * 2 1 3 29 28 H 1.08994 * 109.60560 * 288.91378 * 3 2 1 30 29 H 1.09007 * 109.60785 * 49.42314 * 3 2 1 31 30 H 1.09002 * 109.61222 * 174.97007 * 13 4 3 32 31 H 1.09000 * 109.61095 * 295.47868 * 13 4 3 33 32 H 1.08995 * 109.61666 * 70.32168 * 14 13 4 34 33 H 1.09000 * 109.61187 * 190.83587 * 14 13 4 35 34 H 1.08997 * 109.47232 * 299.99366 * 18 16 15 36 35 H 1.08998 * 109.47379 * 59.99575 * 18 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 6 1.5299 0.0000 0.0000 3 6 2.0447 1.4447 0.0000 4 7 3.4908 1.4281 0.2618 5 6 4.3493 2.0201 -0.5920 6 8 5.5482 1.8901 -0.4364 7 6 3.8344 2.8257 -1.7154 8 7 2.5624 3.1153 -1.8522 9 16 2.3746 3.9768 -3.1414 10 7 4.0008 4.0236 -3.6113 11 6 4.6634 3.3438 -2.7098 12 8 6.0078 3.1557 -2.7445 13 6 3.9840 0.7538 1.4709 14 6 3.4693 -0.6909 1.4709 15 7 2.0231 -0.6742 1.2092 16 6 1.1647 -1.2663 2.0630 17 8 -0.0311 -1.1682 1.8859 18 6 1.6906 -2.0502 3.2376 19 9 -0.9329 -3.3103 5.0338 20 9 1.0489 -4.1400 4.2814 21 9 -0.4446 -1.2933 4.0958 22 9 1.0157 -2.2532 5.5554 23 9 -0.4115 -3.1801 2.8218 24 1 -0.3634 0.4550 0.9214 25 1 -0.3634 0.5704 -0.8548 26 1 -0.3633 -1.0255 -0.0666 27 1 1.8958 -0.5214 -0.8845 28 1 1.8540 1.9010 -0.9713 29 1 1.5383 2.0135 0.7799 30 1 5.0740 0.7539 1.4710 31 1 3.6157 1.2734 2.3555 32 1 3.9756 -1.2597 0.6911 33 1 3.6599 -1.1472 2.4422 34 1 2.3121 -2.8703 2.8782 35 1 2.2856 -1.3955 3.8743 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 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 REAL300033371859.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 19:42:54 Heat of formation + Delta-G solvation = 321.780235 kcal Electronic energy + Delta-G solvation = -34383.924134 eV Core-core repulsion = 28556.309470 eV Total energy + Delta-G solvation = -5827.614664 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 40.05 seconds Orbital eigenvalues (eV) -43.23634 -43.05935 -42.73816 -42.64133 -42.39381 -41.49910 -39.89781 -38.11036 -37.08794 -34.75529 -33.68666 -32.71175 -30.72556 -29.99445 -28.66724 -26.65195 -25.70027 -23.44030 -22.66965 -20.74003 -19.77388 -18.70564 -18.17811 -17.73815 -17.16627 -16.81931 -16.25956 -15.71039 -15.50853 -15.13941 -15.03441 -14.36161 -14.13997 -13.94192 -13.69067 -13.54944 -13.43162 -13.23828 -13.12260 -13.05798 -13.00915 -12.88888 -12.83730 -12.75135 -12.57696 -12.55223 -12.36716 -12.25989 -12.18972 -12.15656 -11.78669 -11.58555 -11.34477 -11.16376 -10.60981 -10.58028 -10.31563 -10.15826 -9.85024 -9.70299 -9.29221 -9.11274 -8.65095 -8.51393 -7.61753 -6.54739 -3.99876 -3.46244 -2.54211 1.25536 1.30473 1.54477 2.41352 2.73597 3.02569 3.11574 3.22455 3.25873 3.28922 3.95139 4.20162 4.39886 4.50975 4.67570 4.77275 4.86399 4.97347 5.21087 5.37091 5.49490 5.57738 5.71059 5.81305 5.82135 6.08547 6.14966 6.34545 6.42759 6.68786 6.93873 7.43890 8.28849 8.58962 9.25810 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.022067 B = 0.002830 C = 0.002622 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1268.582471 B = 9892.906542 C =10677.412358 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C 0.134 3.866 3 C 0.070 3.930 4 N -0.616 5.616 5 C 0.609 3.391 6 O -0.496 6.496 7 C -0.052 4.052 8 N -0.496 5.496 9 S 0.396 5.604 10 N -0.590 5.590 11 C 0.385 3.615 12 O -0.656 6.656 13 C 0.099 3.901 14 C 0.077 3.923 15 N -0.588 5.588 16 C 0.465 3.535 17 O -0.444 6.444 18 C 0.381 3.619 19 F -0.149 7.149 20 F -0.216 7.216 21 F -0.121 7.121 22 F -0.213 7.213 23 F -0.124 7.124 24 H 0.078 0.922 25 H 0.063 0.937 26 H 0.073 0.927 27 H 0.091 0.909 28 H 0.166 0.834 29 H 0.069 0.931 30 H 0.115 0.885 31 H 0.075 0.925 32 H 0.102 0.898 33 H 0.086 0.914 34 H 0.187 0.813 35 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.668 -9.236 9.848 15.058 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 -0.200 4.200 2 C 0.032 3.968 3 C -0.056 4.056 4 N -0.353 5.353 5 C 0.394 3.606 6 O -0.367 6.367 7 C -0.243 4.243 8 N -0.343 5.343 9 S 0.439 5.561 10 N -0.466 5.466 11 C 0.168 3.832 12 O -0.563 6.563 13 C -0.025 4.025 14 C -0.045 4.045 15 N -0.324 5.324 16 C 0.248 3.752 17 O -0.316 6.316 18 C 0.334 3.666 19 F -0.148 7.148 20 F -0.214 7.214 21 F -0.120 7.120 22 F -0.211 7.211 23 F -0.122 7.122 24 H 0.097 0.903 25 H 0.082 0.918 26 H 0.092 0.908 27 H 0.109 0.891 28 H 0.181 0.819 29 H 0.088 0.912 30 H 0.133 0.867 31 H 0.093 0.907 32 H 0.120 0.880 33 H 0.104 0.896 34 H 0.204 0.796 35 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges -7.560 -8.433 8.838 14.366 hybrid contribution 0.604 -1.124 1.502 1.970 sum -6.956 -9.556 10.340 15.705 Atomic orbital electron populations 1.22252 0.91131 1.03642 1.03024 1.22210 0.96770 0.93576 0.84197 1.23410 0.79552 0.94031 1.08586 1.47841 1.07247 1.56863 1.23330 1.17170 0.85224 0.78133 0.80064 1.90816 1.14418 1.59775 1.71708 1.22816 0.88588 1.09743 1.03166 1.71927 1.22059 1.17509 1.22840 1.81694 1.18274 1.43685 1.12495 1.77585 0.99040 1.38666 1.31320 1.20801 0.93667 0.84535 0.84246 1.93961 1.03150 1.74092 1.85145 1.21852 1.02486 0.89761 0.88395 1.22625 0.79322 1.00348 1.02240 1.48386 1.06716 1.53704 1.23581 1.20285 0.88784 0.82205 0.83901 1.91095 1.13908 1.56819 1.69789 1.31671 0.53076 0.97784 0.84064 1.99998 1.83246 1.79173 1.52432 1.99923 1.59283 1.74363 1.87855 1.99920 1.86096 1.62796 1.63144 1.99924 1.59932 1.98390 1.62901 1.99919 1.86799 1.88479 1.37031 0.90289 0.91827 0.90842 0.89147 0.81874 0.91244 0.86709 0.90686 0.88018 0.89594 0.79621 0.79772 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 814. 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 -0.14 -1.39 7.58 37.15 0.28 -1.11 16 2 C 0.13 1.25 3.65 -67.49 -0.25 1.00 16 3 C 0.07 0.85 5.52 -3.60 -0.02 0.83 16 4 N -0.62 -8.57 2.95 -173.72 -0.51 -9.09 16 5 C 0.61 12.51 7.66 -12.48 -0.10 12.42 16 6 O -0.50 -11.92 15.17 -12.77 -0.19 -12.12 16 7 C -0.05 -1.20 6.51 -83.92 -0.55 -1.75 16 8 N -0.50 -9.65 7.45 24.02 0.18 -9.47 16 9 S 0.40 7.75 24.20 -107.50 -2.60 5.15 16 10 N -0.59 -15.59 12.18 28.49 0.35 -15.24 16 11 C 0.38 10.98 8.18 -17.49 -0.14 10.84 16 12 O -0.66 -22.24 17.66 -37.14 -0.66 -22.90 16 13 C 0.10 0.86 6.60 -3.60 -0.02 0.83 16 14 C 0.08 0.33 6.50 -3.59 -0.02 0.31 16 15 N -0.59 -3.81 2.95 -164.95 -0.49 -4.30 16 16 C 0.47 3.22 6.93 -10.99 -0.08 3.15 16 17 O -0.44 -4.96 7.85 5.56 0.04 -4.91 16 18 C 0.38 1.52 3.86 36.00 0.14 1.66 16 19 F -0.15 -2.71 16.66 2.25 0.04 -2.67 16 20 F -0.22 -2.84 15.87 2.25 0.04 -2.80 16 21 F -0.12 -1.76 13.71 2.25 0.03 -1.73 16 22 F -0.21 -2.81 15.88 2.25 0.04 -2.77 16 23 F -0.12 -1.79 13.71 2.25 0.03 -1.76 16 24 H 0.08 0.86 6.60 -51.93 -0.34 0.52 16 25 H 0.06 0.59 8.14 -51.93 -0.42 0.17 16 26 H 0.07 0.77 6.89 -51.93 -0.36 0.41 16 27 H 0.09 0.87 8.14 -51.93 -0.42 0.45 16 28 H 0.17 2.39 3.94 -80.39 -0.32 2.08 16 29 H 0.07 0.80 8.12 -51.93 -0.42 0.38 16 30 H 0.11 1.12 6.99 -51.93 -0.36 0.76 16 31 H 0.07 0.51 8.14 -51.93 -0.42 0.09 16 32 H 0.10 0.45 8.14 -51.93 -0.42 0.03 16 33 H 0.09 -0.10 5.94 -51.93 -0.31 -0.41 16 34 H 0.19 -0.18 7.59 -51.93 -0.39 -0.58 16 35 H 0.19 -0.16 7.01 -51.93 -0.36 -0.52 16 LS Contribution 314.86 15.07 4.74 4.74 Total: -1.00 -44.03 314.86 -4.28 -48.31 By element: Atomic # 1 Polarization: 7.93 SS G_CDS: -4.56 Total: 3.37 kcal Atomic # 6 Polarization: 28.94 SS G_CDS: -0.75 Total: 28.18 kcal Atomic # 7 Polarization: -37.62 SS G_CDS: -0.47 Total: -38.09 kcal Atomic # 8 Polarization: -39.12 SS G_CDS: -0.81 Total: -39.93 kcal Atomic # 9 Polarization: -11.90 SS G_CDS: 0.17 Total: -11.73 kcal Atomic # 16 Polarization: 7.75 SS G_CDS: -2.60 Total: 5.15 kcal Total LS contribution 4.74 Total: 4.74 kcal Total: -44.03 -4.28 -48.31 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. REAL300033371859.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 370.086 kcal (2) G-P(sol) polarization free energy of solvation -44.027 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 326.059 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.279 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.306 kcal (6) G-S(sol) free energy of system = (1) + (5) 321.780 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 40.05 seconds