Wall clock time and date at job start Mon Jan 13 2020 18:31:50 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 1.21546 * 1 3 3 C 1.47844 * 120.00072 * 2 1 4 4 C 1.39579 * 120.14572 * 220.96416 * 3 2 1 5 5 C 1.37963 * 119.85278 * 180.02562 * 4 3 2 6 6 C 1.38360 * 120.14238 * 0.02562 * 5 4 3 7 Xx 1.81002 * 119.84953 * 179.97438 * 6 5 4 8 7 F 7.66765 * 120.00412 * 0.02562 * 2 1 3 9 8 F 1.61004 * 89.99667 * 134.99701 * 7 6 5 10 9 F 1.60993 * 90.00141 * 314.99952 * 7 6 5 11 10 F 1.60996 * 89.99868 * 224.99736 * 7 6 5 12 11 F 1.61003 * 89.99940 * 45.00128 * 7 6 5 13 12 C 1.38351 * 120.29481 * 359.97438 * 6 5 4 14 13 C 1.37962 * 120.14537 * 359.72540 * 13 6 5 15 14 N 1.34781 * 119.99788 * 179.72748 * 2 1 3 16 15 C 1.46928 * 120.62934 * 186.09583 * 15 2 1 17 16 C 1.53188 * 108.77566 * 126.39266 * 16 15 2 18 17 C 1.53039 * 109.31039 * 54.63840 * 17 16 15 19 18 C 1.50705 * 109.45954 * 178.61204 * 18 17 16 20 19 N 1.32101 * 126.53318 * 60.31500 * 19 18 17 21 20 N 1.28938 * 107.63966 * 179.97438 * 20 19 18 22 21 N 1.28786 * 108.89554 * 359.97438 * 21 20 19 23 22 N 1.28939 * 108.88995 * 359.75044 * 22 21 20 24 23 C 1.53045 * 109.53680 * 298.63054 * 18 17 16 25 24 C 1.46920 * 120.63326 * 5.82075 * 15 2 1 26 25 H 1.07998 * 120.07414 * 359.97438 * 4 3 2 27 26 H 1.07995 * 119.92272 * 179.97438 * 5 4 3 28 27 H 1.08003 * 119.92845 * 179.97438 * 13 6 5 29 28 H 1.08000 * 120.07370 * 179.97438 * 14 13 6 30 29 H 1.09005 * 109.58613 * 246.18600 * 16 15 2 31 30 H 1.09005 * 109.58353 * 6.60264 * 16 15 2 32 31 H 1.09007 * 109.49593 * 174.58334 * 17 16 15 33 32 H 1.08993 * 109.50012 * 294.68503 * 17 16 15 34 33 H 1.09003 * 109.46491 * 58.63716 * 18 17 16 35 34 H 1.08999 * 109.49971 * 181.31378 * 24 18 17 36 35 H 1.08994 * 109.49635 * 301.41938 * 24 18 17 37 36 H 1.09001 * 109.65722 * 353.53991 * 25 15 2 38 37 H 1.08997 * 109.26354 * 113.80325 * 25 15 2 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 1.2155 0.0000 0.0000 3 6 1.9547 1.2804 0.0000 4 6 3.0945 1.4317 -0.7913 5 6 3.7800 2.6289 -0.7863 6 6 3.3402 3.6781 0.0013 7 9 5.0498 6.6401 0.0030 8 9 2.8555 6.0489 -0.1103 9 9 5.6364 4.4414 0.1149 10 9 4.1480 5.3007 1.6083 11 9 4.3439 5.1896 -1.6038 12 6 2.2112 3.5347 0.7879 13 6 1.5129 2.3448 0.7874 14 7 1.8893 -1.1672 0.0056 15 6 3.3523 -1.1864 0.1399 16 6 3.7286 -2.1087 1.3037 17 6 3.0998 -3.4861 1.0815 18 6 3.4958 -4.4064 2.2073 19 7 3.2360 -4.2353 3.4912 20 7 3.7396 -5.2367 4.1285 21 7 4.3048 -6.0273 3.2835 22 7 4.1631 -5.5412 2.0977 23 6 1.5756 -3.3530 1.0440 24 6 1.1744 -2.4450 -0.1166 25 1 3.4395 0.6131 -1.4055 26 1 4.6623 2.7471 -1.3978 27 1 1.8733 4.3573 1.4007 28 1 0.6320 2.2339 1.4022 29 1 3.7990 -1.5598 -0.7816 30 1 3.7140 -0.1779 0.3411 31 1 4.8130 -2.2076 1.3536 32 1 3.3580 -1.6860 2.2374 33 1 3.4514 -3.8976 0.1353 34 1 1.1275 -4.3374 0.9091 35 1 1.2253 -2.9184 1.9802 36 1 0.0993 -2.2678 -0.0872 37 1 1.4431 -2.9185 -1.0608 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). 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 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 REAL300020183346.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:31:50 Heat of formation + Delta-G solvation = 426.188687 kcal Electronic energy + Delta-G solvation = -32953.592118 eV Core-core repulsion = 27356.838890 eV Total energy + Delta-G solvation = -5596.753228 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 350.109 amu Computer time = 11.23 seconds Orbital eigenvalues (eV) -43.57085 -43.52865 -42.93266 -42.66824 -42.61447 -41.45858 -41.10963 -39.52316 -37.60781 -33.91753 -32.51592 -32.27191 -30.88558 -30.60411 -29.13496 -25.89526 -24.23481 -23.90756 -23.07776 -21.60727 -20.72182 -20.06852 -19.15168 -17.96252 -17.08190 -16.39137 -16.08828 -15.61783 -15.42491 -14.92075 -14.67892 -14.47795 -14.37380 -14.33871 -14.13051 -13.96850 -13.76833 -13.55063 -13.43774 -13.36663 -13.29056 -13.10151 -13.01617 -12.70583 -12.63031 -12.50942 -12.40106 -12.33390 -12.25098 -12.18018 -11.47554 -11.26777 -11.16818 -11.13187 -10.79240 -10.59798 -10.51542 -10.39295 -10.14407 -10.05441 -9.91866 -9.07310 -8.84172 -8.39855 -8.38943 -7.70861 -4.22265 -3.87409 -2.56013 -0.51274 -0.09967 1.85404 2.32632 2.63270 3.17680 3.42458 3.60467 3.79821 3.83054 4.20616 4.38941 4.49778 4.58691 4.66821 4.75739 4.82057 4.88907 5.00969 5.07478 5.11742 5.21088 5.23395 5.41415 5.49195 5.63136 5.84615 5.89571 6.04049 6.10474 6.28477 6.52990 6.58128 6.94510 7.45570 7.59448 7.95418 8.04334 8.55701 11.31675 Molecular weight = 350.11amu Principal moments of inertia in cm(-1) A = 0.016527 B = 0.002658 C = 0.002474 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1693.819479 B =10532.146249 C =11315.111632 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.522 6.522 2 C 0.560 3.440 3 C -0.104 4.104 4 C -0.042 4.042 5 C -0.113 4.113 6 C 0.379 3.621 7 F -0.010 7.010 8 F -0.227 7.227 9 F -0.232 7.232 10 F -0.177 7.177 11 F -0.124 7.124 12 C -0.111 4.111 13 C -0.017 4.017 14 N -0.593 5.593 15 C 0.093 3.907 16 C -0.122 4.122 17 C 0.032 3.968 18 C 0.057 3.943 19 N -0.385 5.385 20 N -0.199 5.199 21 N -0.199 5.199 22 N -0.391 5.391 23 C -0.121 4.121 24 C 0.114 3.886 25 H 0.183 0.817 26 H 0.184 0.816 27 H 0.185 0.815 28 H 0.183 0.817 29 H 0.081 0.919 30 H 0.086 0.914 31 H 0.077 0.923 32 H 0.076 0.924 33 H 0.077 0.923 34 H 0.076 0.924 35 H 0.075 0.925 36 H 0.095 0.905 37 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.601 17.700 -13.068 22.478 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 -0.398 6.398 2 C 0.346 3.654 3 C -0.107 4.107 4 C -0.060 4.060 5 C -0.131 4.131 6 C 0.372 3.628 7 F -0.009 7.009 8 F -0.224 7.224 9 F -0.229 7.229 10 F -0.175 7.175 11 F -0.123 7.123 12 C -0.129 4.129 13 C -0.035 4.035 14 N -0.325 5.325 15 C -0.029 4.029 16 C -0.161 4.161 17 C 0.010 3.990 18 C -0.226 4.226 19 N -0.250 5.250 20 N -0.190 5.190 21 N -0.190 5.190 22 N -0.255 5.255 23 C -0.161 4.161 24 C -0.007 4.007 25 H 0.200 0.800 26 H 0.201 0.799 27 H 0.202 0.798 28 H 0.201 0.799 29 H 0.099 0.901 30 H 0.104 0.896 31 H 0.096 0.904 32 H 0.095 0.905 33 H 0.095 0.905 34 H 0.094 0.906 35 H 0.093 0.907 36 H 0.114 0.886 37 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -4.958 16.950 -12.223 21.477 hybrid contribution 0.701 1.644 -0.526 1.863 sum -4.257 18.593 -12.749 22.943 Atomic orbital electron populations 1.90857 1.12601 1.86642 1.49747 1.17777 0.86965 0.82809 0.77819 1.20616 0.95732 0.96332 0.98034 1.21741 0.92212 0.93682 0.98354 1.21733 1.04310 0.86974 1.00046 1.26937 0.82164 0.52555 1.01182 1.99967 1.82310 1.48718 1.69948 1.99927 1.67279 1.83739 1.71457 1.99926 1.67479 1.86595 1.68855 1.99916 1.86188 1.59007 1.72420 1.99956 1.37111 1.76616 1.98614 1.21742 0.91711 0.99897 0.99517 1.21448 0.98496 0.86450 0.97127 1.48117 1.08180 1.05922 1.70308 1.22292 0.78883 1.01368 1.00379 1.21907 1.01528 0.94859 0.97776 1.18886 0.93795 0.91606 0.94732 1.25048 1.06676 0.97328 0.93500 1.74573 1.24163 1.22147 1.04091 1.77957 1.13738 1.00358 1.26966 1.77953 1.21490 1.25276 0.94299 1.74624 1.20798 1.10193 1.19908 1.21824 0.96272 0.99523 0.98438 1.21746 0.98062 0.81766 0.99144 0.80004 0.79901 0.79792 0.79947 0.90085 0.89590 0.90442 0.90532 0.90501 0.90564 0.90654 0.88618 0.90734 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 204. 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 -0.52 -6.56 16.36 5.33 0.09 -6.47 16 2 C 0.56 5.22 7.31 -12.33 -0.09 5.13 16 3 C -0.10 -0.63 5.09 -104.97 -0.53 -1.17 16 4 C -0.04 -0.17 7.40 -39.18 -0.29 -0.46 16 5 C -0.11 -0.58 8.60 -39.64 -0.34 -0.92 16 6 C 0.38 2.98 4.83 -39.49 -0.19 2.79 16 7 F -0.01 -0.15 16.66 2.25 0.04 -0.11 16 8 F -0.23 -3.10 15.29 2.25 0.03 -3.07 16 9 F -0.23 -3.24 15.30 2.25 0.03 -3.21 16 10 F -0.18 -2.49 15.30 2.25 0.03 -2.46 16 11 F -0.12 -1.56 15.30 2.25 0.03 -1.52 16 12 C -0.11 -0.65 8.60 -39.64 -0.34 -0.99 16 13 C -0.02 -0.09 9.65 -39.18 -0.38 -0.47 16 14 N -0.59 -5.62 2.98 -174.17 -0.52 -6.14 16 15 C 0.09 0.77 4.92 -3.71 -0.02 0.75 16 16 C -0.12 -1.67 5.34 -26.61 -0.14 -1.81 16 17 C 0.03 0.55 2.62 -91.73 -0.24 0.31 16 18 C 0.06 1.42 6.87 -156.72 -1.08 0.34 16 19 N -0.39 -10.74 12.43 32.44 0.40 -10.34 16 20 N -0.20 -6.05 13.47 60.35 0.81 -5.24 16 21 N -0.20 -6.08 13.47 60.35 0.81 -5.26 16 22 N -0.39 -11.10 12.43 32.44 0.40 -10.69 16 23 C -0.12 -1.81 5.33 -26.85 -0.14 -1.96 16 24 C 0.11 1.23 6.41 -3.96 -0.03 1.21 16 25 H 0.18 0.28 6.69 -52.49 -0.35 -0.07 16 26 H 0.18 0.73 7.38 -52.49 -0.39 0.35 16 27 H 0.19 0.94 7.38 -52.48 -0.39 0.55 16 28 H 0.18 0.70 8.06 -52.49 -0.42 0.27 16 29 H 0.08 0.49 8.13 -51.93 -0.42 0.07 16 30 H 0.09 0.50 4.80 -51.93 -0.25 0.25 16 31 H 0.08 1.10 8.14 -51.93 -0.42 0.68 16 32 H 0.08 1.19 8.14 -51.93 -0.42 0.77 16 33 H 0.08 1.23 8.14 -51.93 -0.42 0.81 16 34 H 0.08 1.20 8.14 -51.93 -0.42 0.78 16 35 H 0.07 1.28 8.14 -51.93 -0.42 0.86 16 36 H 0.10 1.07 7.00 -51.93 -0.36 0.71 16 37 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 LS Contribution 330.22 15.07 4.98 4.98 Total: -1.00 -38.72 330.22 -1.78 -40.50 By element: Atomic # 1 Polarization: 11.40 SS G_CDS: -5.12 Total: 6.28 kcal Atomic # 6 Polarization: 6.57 SS G_CDS: -3.81 Total: 2.76 kcal Atomic # 7 Polarization: -39.59 SS G_CDS: 1.91 Total: -37.68 kcal Atomic # 8 Polarization: -6.56 SS G_CDS: 0.09 Total: -6.47 kcal Atomic # 9 Polarization: -10.54 SS G_CDS: 0.18 Total: -10.37 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -38.72 -1.78 -40.50 kcal The number of atoms in the molecule is 37 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. REAL300020183346.mol2 38 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 466.686 kcal (2) G-P(sol) polarization free energy of solvation -38.719 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 427.967 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.778 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.498 kcal (6) G-S(sol) free energy of system = (1) + (5) 426.189 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.23 seconds