Wall clock time and date at job start Wed Jan 15 2020 12:06:59 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 N 1.46506 * 1 3 3 C 1.34771 * 119.99594 * 2 1 4 4 O 1.21283 * 120.00089 * 179.97438 * 3 2 1 5 5 C 1.50702 * 120.00335 * 0.02562 * 3 2 1 6 Xx 1.81004 * 109.47123 * 179.97438 * 5 3 2 7 6 F 5.50587 * 112.90203 * 0.02562 * 2 1 3 8 7 F 1.60996 * 90.00009 * 314.99738 * 6 5 3 9 8 F 1.60996 * 89.99991 * 134.99738 * 6 5 3 10 9 F 1.60994 * 89.99976 * 44.99744 * 6 5 3 11 10 F 1.61006 * 89.99786 * 224.99801 * 6 5 3 12 11 C 1.46501 * 120.00098 * 179.97438 * 2 1 3 13 12 C 1.55151 * 110.71907 * 305.02571 * 12 2 1 14 13 C 1.54913 * 101.58010 * 153.86596 * 13 12 2 15 14 N 1.47425 * 104.83143 * 322.98863 * 14 13 12 16 15 C 1.34773 * 125.64954 * 204.16547 * 15 14 13 17 16 O 1.21589 * 120.00147 * 179.97438 * 16 15 14 18 17 C 1.47513 * 119.99622 * 359.97201 * 16 15 14 19 18 N 1.31170 * 122.58453 * 0.29511 * 18 16 15 20 19 S 1.56196 * 108.93694 * 179.97438 * 19 18 16 21 20 N 1.69334 * 97.40201 * 0.02562 * 20 19 18 22 21 C 1.30925 * 106.29909 * 359.74976 * 21 20 19 23 22 O 1.35789 * 123.74142 * 179.97438 * 22 21 20 24 23 C 1.47025 * 108.70153 * 24.12835 * 15 14 13 25 24 H 1.09001 * 109.47060 * 90.00388 * 1 2 3 26 25 H 1.09004 * 109.47073 * 209.99877 * 1 2 3 27 26 H 1.09000 * 109.47212 * 329.99960 * 1 2 3 28 27 H 1.09000 * 109.47188 * 299.99755 * 5 3 2 29 28 H 1.08996 * 109.47042 * 59.99980 * 5 3 2 30 29 H 1.08995 * 110.63969 * 181.69118 * 12 2 1 31 30 H 1.09001 * 111.00847 * 271.93818 * 13 12 2 32 31 H 1.09000 * 111.00929 * 35.79336 * 13 12 2 33 32 H 1.09004 * 110.36803 * 81.83158 * 14 13 12 34 33 H 1.09006 * 110.36471 * 204.15075 * 14 13 12 35 34 H 1.08995 * 109.88227 * 239.52141 * 24 15 14 36 35 H 1.08999 * 109.88068 * 118.35458 * 24 15 14 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 7 1.4651 0.0000 0.0000 3 6 2.1388 1.1672 0.0000 4 8 3.3517 1.1673 0.0005 5 6 1.3853 2.4723 0.0006 6 9 3.6077 5.0719 0.0023 7 9 3.4268 3.1079 1.1393 8 9 1.6962 4.5883 -1.1369 9 9 3.4268 3.1088 -1.1375 10 9 1.6961 4.5874 1.1400 11 6 2.1976 -1.2687 0.0006 12 6 1.7507 -2.1600 1.1893 13 6 2.0639 -3.5780 0.6498 14 7 1.7325 -3.5173 -0.7855 15 6 1.4044 -4.5696 -1.5611 16 8 1.1485 -4.4012 -2.7377 17 6 1.3559 -5.9255 -0.9823 18 7 1.6168 -6.1643 0.2808 19 16 1.4714 -7.6964 0.5477 20 7 1.0451 -8.1525 -1.0263 21 6 1.0241 -7.0518 -1.7349 22 8 0.7216 -7.0122 -3.0581 23 6 1.8183 -2.1186 -1.2304 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5138 26 1 -0.3634 0.8900 0.5138 27 1 0.7583 2.5303 -0.8892 28 1 0.7590 2.5298 0.8908 29 1 3.2726 -1.0916 0.0306 30 1 2.3373 -1.9434 2.0822 31 1 0.6850 -2.0435 1.3861 32 1 3.1200 -3.8110 0.7858 33 1 1.4431 -4.3204 1.1514 34 1 0.8542 -1.7944 -1.6220 35 1 2.5850 -2.0205 -1.9990 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 REAL300031684976.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 12:06:59 Heat of formation + Delta-G solvation = 301.259555 kcal Electronic energy + Delta-G solvation = -33352.270518 eV Core-core repulsion = 27523.766010 eV Total energy + Delta-G solvation = -5828.504508 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 31.15 seconds Orbital eigenvalues (eV) -43.32123 -43.14478 -42.84575 -42.74817 -42.51814 -41.29674 -39.82031 -38.30636 -37.10403 -35.82530 -32.79317 -31.78579 -30.16385 -30.03549 -28.85596 -27.85901 -25.63398 -23.25333 -21.96612 -20.27007 -19.88728 -18.70603 -18.57496 -17.87886 -17.27670 -17.20704 -16.43669 -15.65574 -15.18228 -15.00461 -14.68357 -14.36773 -14.13664 -14.01950 -13.76808 -13.68500 -13.53377 -13.41094 -13.30539 -13.21019 -13.10576 -13.05246 -12.92358 -12.66627 -12.65540 -12.55079 -12.42497 -12.33319 -12.28640 -12.09363 -12.01976 -11.49823 -11.39007 -11.15821 -10.83654 -10.69927 -10.44391 -10.33834 -10.08591 -9.72956 -9.37453 -9.07171 -8.54437 -8.43895 -7.51956 -6.44491 -4.09212 -3.55649 -2.66582 1.15453 1.37160 1.44175 2.55777 2.64959 2.98872 3.10496 3.18822 3.39837 3.44100 3.89145 4.08028 4.15483 4.45780 4.48921 4.59111 4.70679 4.88798 5.04809 5.21666 5.33621 5.43750 5.58180 5.68666 5.88288 5.89833 6.01434 6.10863 6.47525 6.68658 6.74773 7.68575 8.40325 8.74796 9.35771 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.025988 B = 0.002245 C = 0.002176 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1077.152336 B =12466.747136 C =12863.868425 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.043 3.957 2 N -0.586 5.586 3 C 0.466 3.534 4 O -0.450 6.450 5 C 0.387 3.613 6 F -0.141 7.141 7 F -0.126 7.126 8 F -0.210 7.210 9 F -0.120 7.120 10 F -0.216 7.216 11 C 0.130 3.870 12 C -0.144 4.144 13 C 0.109 3.891 14 N -0.619 5.619 15 C 0.622 3.378 16 O -0.498 6.498 17 C -0.049 4.049 18 N -0.494 5.494 19 S 0.390 5.610 20 N -0.596 5.596 21 C 0.384 3.616 22 O -0.658 6.658 23 C 0.104 3.896 24 H 0.084 0.916 25 H 0.104 0.896 26 H 0.075 0.925 27 H 0.190 0.810 28 H 0.189 0.811 29 H 0.127 0.873 30 H 0.092 0.908 31 H 0.084 0.916 32 H 0.069 0.931 33 H 0.109 0.891 34 H 0.073 0.927 35 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.153 17.242 12.286 21.575 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 -0.098 4.098 2 N -0.321 5.321 3 C 0.250 3.750 4 O -0.321 6.321 5 C 0.341 3.659 6 F -0.141 7.141 7 F -0.124 7.124 8 F -0.208 7.208 9 F -0.118 7.118 10 F -0.214 7.214 11 C 0.028 3.972 12 C -0.183 4.183 13 C -0.015 4.015 14 N -0.358 5.358 15 C 0.406 3.594 16 O -0.369 6.369 17 C -0.241 4.241 18 N -0.341 5.341 19 S 0.430 5.570 20 N -0.471 5.471 21 C 0.167 3.833 22 O -0.565 6.565 23 C -0.021 4.021 24 H 0.103 0.897 25 H 0.123 0.877 26 H 0.094 0.906 27 H 0.207 0.793 28 H 0.206 0.794 29 H 0.144 0.856 30 H 0.110 0.890 31 H 0.102 0.898 32 H 0.087 0.913 33 H 0.127 0.873 34 H 0.091 0.909 35 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges -3.575 16.086 12.563 20.721 hybrid contribution 0.276 1.718 -1.121 2.070 sum -3.299 17.804 11.441 21.419 Atomic orbital electron populations 1.22367 0.77829 1.05150 1.04493 1.47793 1.07703 1.03848 1.72756 1.20203 0.89827 0.84394 0.80621 1.91045 1.11967 1.84568 1.44518 1.31437 0.65143 0.58083 1.11240 1.99999 1.67699 1.46459 1.99975 1.99920 1.75471 1.41204 1.95834 1.99923 1.47649 1.78851 1.94381 1.99921 1.75021 1.40974 1.95892 1.99923 1.47668 1.79451 1.94343 1.22493 0.98536 0.80087 0.96097 1.23303 1.02795 0.94794 0.97407 1.22463 1.02098 0.95864 0.81052 1.48190 1.71188 1.05594 1.10790 1.16744 0.76590 0.81347 0.84676 1.90834 1.47422 1.83749 1.14923 1.22754 1.13867 0.97926 0.89566 1.72284 1.19046 1.22227 1.20581 1.81554 1.59221 0.94997 1.21223 1.77568 1.43259 1.25924 1.00385 1.20838 0.85032 0.84135 0.93326 1.93952 1.66437 1.91064 1.05029 1.22026 1.02537 0.81851 0.95662 0.89743 0.87740 0.90626 0.79306 0.79429 0.85556 0.88962 0.89779 0.91283 0.87315 0.90883 0.90529 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 661. 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 0.04 0.01 9.13 59.85 0.55 0.55 16 2 N -0.59 -2.39 2.88 -171.84 -0.50 -2.89 16 3 C 0.47 2.59 7.00 -10.99 -0.08 2.51 16 4 O -0.45 -4.94 11.83 5.55 0.07 -4.87 16 5 C 0.39 0.97 4.02 36.01 0.14 1.12 16 6 F -0.14 -2.47 16.66 2.25 0.04 -2.44 16 7 F -0.13 -1.72 13.71 2.25 0.03 -1.69 16 8 F -0.21 -2.57 15.88 2.25 0.04 -2.53 16 9 F -0.12 -1.69 13.71 2.25 0.03 -1.66 16 10 F -0.22 -2.58 15.87 2.25 0.04 -2.54 16 11 C 0.13 0.97 3.36 -66.10 -0.22 0.75 16 12 C -0.14 -1.01 6.61 -24.58 -0.16 -1.17 16 13 C 0.11 1.31 6.04 -2.53 -0.02 1.29 16 14 N -0.62 -9.71 3.33 -171.75 -0.57 -10.28 16 15 C 0.62 14.01 7.84 -12.48 -0.10 13.91 16 16 O -0.50 -13.22 16.05 -13.00 -0.21 -13.43 16 17 C -0.05 -1.22 6.62 -83.91 -0.56 -1.77 16 18 N -0.49 -10.20 8.03 24.03 0.19 -10.00 16 19 S 0.39 8.02 24.20 -107.50 -2.60 5.42 16 20 N -0.60 -16.39 12.18 28.50 0.35 -16.04 16 21 C 0.38 11.50 8.19 -17.48 -0.14 11.35 16 22 O -0.66 -23.20 17.64 -37.37 -0.66 -23.85 16 23 C 0.10 1.18 6.50 -3.06 -0.02 1.16 16 24 H 0.08 -0.02 7.89 -51.93 -0.41 -0.43 16 25 H 0.10 0.11 6.08 -51.93 -0.32 -0.21 16 26 H 0.08 -0.31 6.44 -51.93 -0.33 -0.65 16 27 H 0.19 -0.46 7.61 -51.93 -0.40 -0.86 16 28 H 0.19 -0.55 6.91 -51.93 -0.36 -0.91 16 29 H 0.13 1.11 6.99 -51.93 -0.36 0.75 16 30 H 0.09 0.52 8.14 -51.93 -0.42 0.10 16 31 H 0.08 0.45 6.09 -51.93 -0.32 0.13 16 32 H 0.07 0.84 8.14 -51.93 -0.42 0.41 16 33 H 0.11 1.47 6.02 -51.93 -0.31 1.16 16 34 H 0.07 0.76 6.94 -51.93 -0.36 0.39 16 35 H 0.08 0.97 8.14 -51.93 -0.42 0.55 16 LS Contribution 322.67 15.07 4.86 4.86 Total: -1.00 -47.86 322.67 -3.93 -51.80 By element: Atomic # 1 Polarization: 4.87 SS G_CDS: -4.43 Total: 0.44 kcal Atomic # 6 Polarization: 30.31 SS G_CDS: -0.60 Total: 29.71 kcal Atomic # 7 Polarization: -38.69 SS G_CDS: -0.53 Total: -39.21 kcal Atomic # 8 Polarization: -41.35 SS G_CDS: -0.80 Total: -42.15 kcal Atomic # 9 Polarization: -11.03 SS G_CDS: 0.17 Total: -10.86 kcal Atomic # 16 Polarization: 8.02 SS G_CDS: -2.60 Total: 5.42 kcal Total LS contribution 4.86 Total: 4.86 kcal Total: -47.86 -3.93 -51.80 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. REAL300031684976.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 353.057 kcal (2) G-P(sol) polarization free energy of solvation -47.863 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 305.193 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.934 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.797 kcal (6) G-S(sol) free energy of system = (1) + (5) 301.260 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.15 seconds