Wall clock time and date at job start Fri Jan 17 2020 00:50:45 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 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.38211 * 120.00406 * 270.27308 * 4 3 2 6 6 C 1.38248 * 120.00629 * 179.97438 * 5 4 3 7 7 C 1.38220 * 119.99964 * 359.97438 * 6 5 4 8 8 C 1.38256 * 119.99613 * 359.97438 * 7 6 5 9 Xx 1.81004 * 119.99582 * 179.97438 * 8 7 6 10 9 F 7.25788 * 53.94038 * 330.78339 * 2 1 3 11 10 F 1.61000 * 90.00107 * 314.99612 * 9 8 7 12 11 F 1.61000 * 89.99892 * 134.99612 * 9 8 7 13 12 F 1.60997 * 90.00162 * 44.99808 * 9 8 7 14 13 F 1.61002 * 89.99725 * 224.99531 * 9 8 7 15 14 C 1.38215 * 120.00270 * 359.81000 * 8 7 6 16 15 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 17 16 C 1.50695 * 109.46944 * 66.04457 * 16 2 1 18 17 C 1.38335 * 119.44072 * 95.27599 * 17 16 2 19 18 C 1.38364 * 119.32010 * 179.97438 * 18 17 16 20 19 C 1.40127 * 118.27532 * 0.02562 * 19 18 17 21 20 C 1.47532 * 120.57685 * 180.02562 * 20 19 18 22 21 O 1.22290 * 119.99719 * 359.97438 * 21 20 19 23 22 O 1.22295 * 120.00110 * 180.02562 * 21 20 19 24 23 C 1.39706 * 118.85251 * 359.97438 * 20 19 18 25 24 N 1.31645 * 120.54577 * 359.74996 * 24 20 19 26 25 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 27 26 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 29 28 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 30 29 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 31 30 H 1.08004 * 119.99569 * 359.97438 * 5 4 3 32 31 H 1.08000 * 120.00268 * 179.97438 * 6 5 4 33 32 H 1.07994 * 119.99846 * 179.97438 * 7 6 5 34 33 H 1.08000 * 120.00117 * 180.02562 * 15 8 7 35 34 H 1.09002 * 109.46783 * 186.04686 * 16 2 1 36 35 H 1.09005 * 109.46676 * 306.04728 * 16 2 1 37 36 H 1.08004 * 120.34113 * 359.95586 * 18 17 16 38 37 H 1.08000 * 120.86417 * 179.97438 * 19 18 17 39 38 H 1.08003 * 119.72993 * 180.02562 * 24 20 19 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 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 2.4910 1.9603 -2.3815 6 6 2.1619 2.5798 -3.5728 7 6 0.9784 3.2855 -3.6809 8 6 0.1235 3.3715 -2.5978 9 9 -2.8031 5.1209 -2.8639 10 9 -0.6433 5.4954 -3.4748 11 9 -2.2088 3.0970 -2.0033 12 9 -1.7084 3.6053 -4.1656 13 9 -1.1437 4.9872 -1.3125 14 6 0.4504 2.7484 -1.4081 15 6 1.9955 -0.7660 1.1376 16 6 1.6370 -2.2204 0.9729 17 6 2.5501 -3.0847 0.3959 18 6 2.2184 -4.4196 0.2463 19 6 0.9588 -4.8444 0.6894 20 6 0.5529 -6.2564 0.5553 21 8 1.3181 -7.0675 0.0534 22 8 -0.5492 -6.6155 0.9452 23 6 0.0943 -3.9078 1.2615 24 7 0.4593 -2.6491 1.3863 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.5611 1.9274 0.8310 29 1 3.0797 1.3444 0.1083 30 1 3.4156 1.4085 -2.2972 31 1 2.8295 2.5123 -4.4191 32 1 0.7215 3.7697 -4.6114 33 1 -0.2176 2.8152 -0.5621 34 1 3.0798 -0.6611 1.1756 35 1 1.5611 -0.3872 2.0628 36 1 3.5118 -2.7211 0.0652 37 1 2.9121 -5.1160 -0.2012 38 1 -0.8798 -4.2198 1.6083 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 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 REAL300018534626.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:50:45 Heat of formation + Delta-G solvation = 315.409496 kcal Electronic energy + Delta-G solvation = -32271.211571 eV Core-core repulsion = 26702.787756 eV Total energy + Delta-G solvation = -5568.423814 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 349.107 amu Computer time = 44.50 seconds Orbital eigenvalues (eV) -43.19446 -43.02572 -42.99629 -42.88180 -42.57354 -40.91215 -39.74246 -37.68315 -36.69231 -33.19708 -32.56640 -32.06121 -31.59992 -30.93120 -27.86195 -27.19392 -23.98358 -23.59339 -22.83708 -21.87072 -21.19704 -18.70132 -17.83989 -16.82099 -16.40950 -16.27374 -15.88378 -15.50606 -15.16965 -14.90745 -14.46447 -14.37118 -14.27931 -13.90798 -13.69833 -13.55343 -13.51735 -13.27559 -13.14860 -13.06559 -13.02331 -12.96192 -12.93574 -12.73565 -12.72450 -12.64050 -12.52527 -12.48922 -12.40845 -12.28649 -12.19921 -11.84742 -11.76703 -11.34723 -11.20734 -10.79687 -10.30767 -10.18648 -10.18069 -9.17269 -9.12323 -8.75747 -8.24136 -7.84977 -7.70288 -7.44178 -4.11191 -3.60623 -2.58197 -0.21695 -0.11359 1.52148 1.88850 2.28166 3.18072 3.35812 3.63164 3.76328 3.87188 3.95549 4.27701 4.34166 4.52628 4.62750 4.69135 4.82958 4.91200 4.91640 5.07126 5.21536 5.26919 5.32467 5.36628 5.44221 5.47835 5.74413 5.82179 5.84151 5.90267 6.01666 6.31499 6.32329 6.57118 6.62349 6.76121 7.07012 7.36590 8.48736 10.28378 10.68925 Molecular weight = 349.11amu Principal moments of inertia in cm(-1) A = 0.016086 B = 0.002451 C = 0.002345 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1740.268382 B =11419.174879 C =11936.824880 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.014 3.986 2 N -0.531 5.531 3 C 0.089 3.911 4 C -0.017 4.017 5 C -0.080 4.080 6 C -0.061 4.061 7 C -0.112 4.112 8 C 0.370 3.630 9 F -0.140 7.140 10 F -0.176 7.176 11 F -0.155 7.155 12 F -0.164 7.164 13 F -0.173 7.173 14 C -0.109 4.109 15 C 0.115 3.885 16 C 0.106 3.894 17 C -0.167 4.167 18 C -0.048 4.048 19 C -0.176 4.176 20 C 0.523 3.477 21 O -0.684 6.684 22 O -0.681 6.681 23 C 0.127 3.873 24 N -0.494 5.494 25 H 0.062 0.938 26 H 0.091 0.909 27 H 0.033 0.967 28 H 0.060 0.940 29 H 0.107 0.893 30 H 0.169 0.831 31 H 0.178 0.822 32 H 0.178 0.822 33 H 0.176 0.824 34 H 0.090 0.910 35 H 0.055 0.945 36 H 0.126 0.874 37 H 0.137 0.863 38 H 0.161 0.839 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.901 25.663 -5.842 28.885 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 -0.134 4.134 2 N -0.255 5.255 3 C -0.038 4.038 4 C -0.018 4.018 5 C -0.098 4.098 6 C -0.078 4.078 7 C -0.130 4.130 8 C 0.364 3.636 9 F -0.139 7.139 10 F -0.174 7.174 11 F -0.153 7.153 12 F -0.163 7.163 13 F -0.171 7.171 14 C -0.127 4.127 15 C -0.013 4.013 16 C -0.032 4.032 17 C -0.187 4.187 18 C -0.074 4.074 19 C -0.180 4.180 20 C 0.358 3.642 21 O -0.599 6.599 22 O -0.597 6.597 23 C -0.030 4.030 24 N -0.204 5.204 25 H 0.081 0.919 26 H 0.109 0.891 27 H 0.051 0.949 28 H 0.078 0.922 29 H 0.125 0.875 30 H 0.186 0.814 31 H 0.195 0.805 32 H 0.195 0.805 33 H 0.194 0.806 34 H 0.108 0.892 35 H 0.073 0.927 36 H 0.144 0.856 37 H 0.154 0.846 38 H 0.178 0.822 Dipole moment (debyes) X Y Z Total from point charges 11.391 25.599 -5.895 28.632 hybrid contribution -1.017 0.829 0.168 1.323 sum 10.374 26.428 -5.727 28.963 Atomic orbital electron populations 1.22625 0.85989 1.04738 1.00069 1.62044 1.09399 1.10379 1.43700 1.21221 1.02045 0.89345 0.91222 1.19988 0.88887 0.94680 0.98219 1.21747 1.00856 0.96107 0.91044 1.21453 0.92007 0.94498 0.99882 1.21819 0.90417 1.00807 0.99968 1.26741 0.52345 0.88733 0.95775 2.00000 1.94521 1.96267 1.23158 1.99919 1.77960 1.89278 1.50244 1.99922 1.94801 1.76974 1.43583 1.99920 1.92906 1.98817 1.24628 1.99920 1.98484 1.98035 1.20639 1.21742 0.97293 0.95943 0.97682 1.20883 0.99768 0.88989 0.91629 1.20718 0.90841 0.94726 0.96868 1.21723 1.00625 0.94206 1.02168 1.21890 0.96234 0.94744 0.94531 1.23861 0.94413 1.03049 0.96716 1.16570 0.85098 0.83629 0.78930 1.90728 1.59404 1.54764 1.55036 1.90742 1.27482 1.81513 1.59977 1.23035 0.99634 0.86768 0.93595 1.67367 1.17131 1.17945 1.17923 0.91925 0.89077 0.94869 0.92156 0.87477 0.81378 0.80457 0.80499 0.80644 0.89192 0.92726 0.85645 0.84552 0.82163 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 831. 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 0.01 0.15 8.89 60.07 0.53 0.68 16 2 N -0.53 -4.64 4.74 -245.82 -1.17 -5.80 16 3 C 0.09 0.40 5.12 -4.98 -0.03 0.38 16 4 C -0.02 -0.07 4.88 -104.63 -0.51 -0.58 16 5 C -0.08 -0.15 9.70 -39.59 -0.38 -0.53 16 6 C -0.06 -0.08 10.05 -39.58 -0.40 -0.48 16 7 C -0.11 -0.52 8.62 -39.58 -0.34 -0.86 16 8 C 0.37 3.04 4.82 -39.58 -0.19 2.84 16 9 F -0.14 -2.60 16.66 2.25 0.04 -2.56 16 10 F -0.18 -2.52 15.31 2.25 0.03 -2.48 16 11 F -0.15 -2.42 15.31 2.25 0.03 -2.38 16 12 F -0.16 -2.46 15.32 2.25 0.03 -2.43 16 13 F -0.17 -2.56 15.31 2.25 0.03 -2.53 16 14 C -0.11 -0.70 6.54 -39.58 -0.26 -0.96 16 15 C 0.11 1.16 5.27 -4.98 -0.03 1.13 16 16 C 0.11 1.64 5.71 -82.50 -0.47 1.17 16 17 C -0.17 -2.66 9.70 -39.50 -0.38 -3.04 16 18 C -0.05 -1.00 9.72 -38.83 -0.38 -1.38 16 19 C -0.18 -4.43 5.89 -104.85 -0.62 -5.04 16 20 C 0.52 16.78 8.01 34.52 0.28 17.06 16 21 O -0.68 -23.59 17.32 -20.53 -0.36 -23.95 16 22 O -0.68 -23.60 17.27 -20.54 -0.35 -23.95 16 23 C 0.13 2.82 10.77 -17.08 -0.18 2.64 16 24 N -0.49 -9.19 8.72 -9.10 -0.08 -9.27 16 25 H 0.06 0.62 6.16 -51.93 -0.32 0.30 16 26 H 0.09 1.32 6.12 -51.93 -0.32 1.00 16 27 H 0.03 0.34 8.14 -51.93 -0.42 -0.09 16 28 H 0.06 0.25 8.07 -51.92 -0.42 -0.17 16 29 H 0.11 0.22 7.88 -51.93 -0.41 -0.19 16 30 H 0.17 -0.07 8.06 -52.48 -0.42 -0.49 16 31 H 0.18 -0.36 8.06 -52.49 -0.42 -0.78 16 32 H 0.18 0.72 7.40 -52.49 -0.39 0.33 16 33 H 0.18 1.22 7.38 -52.49 -0.39 0.84 16 34 H 0.09 0.64 7.82 -51.93 -0.41 0.24 16 35 H 0.05 0.56 8.12 -51.93 -0.42 0.13 16 36 H 0.13 1.49 8.06 -52.48 -0.42 1.07 16 37 H 0.14 2.83 7.73 -52.49 -0.41 2.42 16 38 H 0.16 3.62 7.66 -52.48 -0.40 3.22 16 LS Contribution 346.30 15.07 5.22 5.22 Total: -1.00 -43.82 346.30 -5.49 -49.31 By element: Atomic # 1 Polarization: 13.39 SS G_CDS: -5.57 Total: 7.82 kcal Atomic # 6 Polarization: 16.37 SS G_CDS: -3.36 Total: 13.02 kcal Atomic # 7 Polarization: -13.83 SS G_CDS: -1.25 Total: -15.07 kcal Atomic # 8 Polarization: -47.19 SS G_CDS: -0.71 Total: -47.90 kcal Atomic # 9 Polarization: -12.56 SS G_CDS: 0.18 Total: -12.39 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -43.82 -5.49 -49.31 kcal The number of atoms in the molecule is 38 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. REAL300018534626.mol2 39 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 364.715 kcal (2) G-P(sol) polarization free energy of solvation -43.817 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 320.898 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.488 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.305 kcal (6) G-S(sol) free energy of system = (1) + (5) 315.409 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 44.50 seconds