Wall clock time and date at job start Mon Jan 13 2020 19:37:33 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 1.21569 * 1 3 3 C 1.47716 * 119.99426 * 2 1 4 4 C 1.39282 * 120.10571 * 145.09302 * 3 2 1 5 5 C 1.39154 * 119.75625 * 179.97438 * 4 3 2 6 Xx 1.56995 * 120.01210 * 180.02562 * 5 4 3 7 6 O 1.42008 * 120.00363 * 359.97438 * 6 5 4 8 7 O 1.42003 * 120.00331 * 179.97438 * 6 5 4 9 8 C 1.39613 * 119.97209 * 0.27267 * 5 4 3 10 9 C 1.37898 * 120.21440 * 359.42428 * 9 5 4 11 10 C 1.38484 * 120.24513 * 0.60037 * 10 9 5 12 11 F 1.35096 * 119.98586 * 179.69755 * 11 10 9 13 12 N 1.34773 * 120.00040 * 180.02562 * 2 1 3 14 13 C 1.47158 * 120.97823 * 185.35320 * 13 2 1 15 14 C 1.53293 * 108.38201 * 230.51426 * 14 13 2 16 15 O 1.42966 * 109.22078 * 307.69520 * 15 14 13 17 16 C 1.42953 * 114.16579 * 62.58610 * 16 15 14 18 17 C 1.47147 * 120.98650 * 5.07245 * 13 2 1 19 18 C 1.50704 * 109.67941 * 9.76197 * 18 13 2 20 19 N 1.32103 * 126.53460 * 61.70737 * 19 18 13 21 20 N 1.28943 * 107.64552 * 179.86901 * 20 19 18 22 21 N 1.28791 * 108.88720 * 0.39911 * 21 20 19 23 22 N 1.28937 * 108.89365 * 359.74537 * 22 21 20 24 23 H 1.08001 * 120.12105 * 0.02562 * 4 3 2 25 24 H 0.96692 * 114.00255 * 179.97438 * 7 6 5 26 25 H 0.96709 * 113.99250 * 0.02562 * 8 6 5 27 26 H 1.08000 * 119.89162 * 179.70815 * 9 5 4 28 27 H 1.08000 * 119.87763 * 180.30061 * 10 9 5 29 28 H 1.09003 * 109.68007 * 350.23720 * 14 13 2 30 29 H 1.08993 * 109.67800 * 110.78780 * 14 13 2 31 30 H 1.08999 * 109.51828 * 67.62562 * 15 14 13 32 31 H 1.09008 * 109.51024 * 187.77465 * 15 14 13 33 32 H 1.09011 * 109.51354 * 57.33852 * 17 16 15 34 33 H 1.09000 * 109.51807 * 177.44128 * 17 16 15 35 34 H 1.08997 * 109.68211 * 249.21292 * 18 13 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 1.2157 0.0000 0.0000 3 6 1.9541 1.2793 0.0000 4 6 3.1592 1.3904 0.6895 5 6 3.8491 2.5989 0.6842 6 8 5.7336 1.6166 2.1657 7 8 5.9123 3.9638 1.4529 8 6 3.3295 3.6956 -0.0060 9 6 2.1394 3.5826 -0.6934 10 6 1.4452 2.3843 -0.6938 11 9 0.2767 2.2812 -1.3639 12 7 1.8896 -1.1672 -0.0005 13 6 3.3562 -1.1951 0.1172 14 6 3.9147 -2.0752 -1.0068 15 8 3.2518 -3.3418 -0.9863 16 6 1.8452 -3.2702 -1.2307 17 6 1.1802 -2.4515 -0.1126 18 6 -0.2666 -2.2040 -0.4543 19 7 -0.7279 -1.6148 -1.5430 20 7 -2.0147 -1.5978 -1.4628 21 7 -2.3708 -2.1500 -0.3551 22 7 -1.3151 -2.5297 0.2803 23 1 3.5571 0.5415 1.2256 24 1 6.5736 1.7937 2.6106 25 1 5.4768 4.6628 0.9460 26 1 3.8636 4.6343 -0.0053 27 1 1.7449 4.4331 -1.2296 28 1 3.7514 -0.1837 0.0223 29 1 3.6389 -1.6110 1.0841 30 1 3.7439 -1.5904 -1.9680 31 1 4.9844 -2.2217 -0.8571 32 1 1.6668 -2.7896 -2.1928 33 1 1.4260 -4.2763 -1.2431 34 1 1.2476 -2.9917 0.8316 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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. 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 REAL300019847499.mol2 35 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 19:37:33 Heat of formation + Delta-G solvation = 133.068496 kcal Electronic energy + Delta-G solvation = -28550.900067 eV Core-core repulsion = 24059.710357 eV Total energy + Delta-G solvation = -4491.189710 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.106 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -49.28067 -41.21104 -40.51438 -39.11649 -37.87583 -34.83788 -33.18770 -32.44032 -32.19288 -31.39702 -30.67316 -30.33666 -28.92490 -27.38211 -24.70525 -24.53926 -22.98652 -21.96092 -20.57385 -20.32652 -18.99728 -18.02327 -17.42396 -17.12195 -16.24269 -16.12557 -15.66245 -15.46882 -15.28020 -15.20501 -14.82410 -14.57386 -14.46867 -14.22493 -14.07668 -13.82533 -13.54069 -13.42268 -12.83769 -12.68226 -12.15452 -12.09986 -11.50396 -11.27260 -10.79446 -10.74938 -10.52856 -10.18258 -10.11304 -9.93185 -9.72380 -9.57513 -9.21328 -8.71363 -8.41128 -8.15289 -8.02772 -7.24179 -5.76262 -2.25254 -0.08812 0.11202 2.29015 2.69604 3.12139 3.41884 3.65982 3.75583 3.86601 4.02161 4.18117 4.51908 4.55708 4.68609 4.80126 4.86912 4.95244 5.02432 5.06133 5.12942 5.23657 5.40279 5.41068 5.46711 5.60058 5.65450 5.71211 5.94887 6.15004 6.55215 6.93309 7.17243 7.24686 7.40578 7.61986 8.22662 8.23938 8.34042 8.81687 11.56039 Molecular weight = 309.11amu Principal moments of inertia in cm(-1) A = 0.015305 B = 0.006105 C = 0.004785 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1828.987114 B = 4585.037499 C = 5850.165712 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.442 6.442 2 C 0.553 3.447 3 C -0.118 4.118 4 C -0.071 4.071 5 C 0.223 3.777 6 O -0.555 6.555 7 O -0.641 6.641 8 C -0.077 4.077 9 C -0.126 4.126 10 C 0.168 3.832 11 F -0.089 7.089 12 N -0.603 5.603 13 C 0.043 3.957 14 C 0.048 3.952 15 O -0.380 6.380 16 C 0.062 3.938 17 C 0.235 3.765 18 C 0.066 3.934 19 N -0.366 5.366 20 N -0.191 5.191 21 N -0.198 5.198 22 N -0.381 5.381 23 H 0.191 0.809 24 H 0.354 0.646 25 H 0.317 0.683 26 H 0.174 0.826 27 H 0.179 0.821 28 H 0.106 0.894 29 H 0.086 0.914 30 H 0.057 0.943 31 H 0.106 0.894 32 H 0.068 0.932 33 H 0.107 0.893 34 H 0.091 0.909 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.827 9.307 -0.974 17.533 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 -0.310 6.310 2 C 0.336 3.664 3 C -0.123 4.123 4 C -0.089 4.089 5 C 0.207 3.793 6 O -0.388 6.388 7 O -0.460 6.460 8 C -0.095 4.095 9 C -0.144 4.144 10 C 0.147 3.853 11 F -0.067 7.067 12 N -0.340 5.340 13 C -0.079 4.079 14 C -0.029 4.029 15 O -0.298 6.298 16 C -0.016 4.016 17 C 0.130 3.870 18 C -0.215 4.215 19 N -0.232 5.232 20 N -0.182 5.182 21 N -0.189 5.189 22 N -0.247 5.247 23 H 0.208 0.792 24 H 0.190 0.810 25 H 0.150 0.850 26 H 0.191 0.809 27 H 0.196 0.804 28 H 0.124 0.876 29 H 0.104 0.896 30 H 0.076 0.924 31 H 0.124 0.876 32 H 0.086 0.914 33 H 0.125 0.875 34 H 0.109 0.891 Dipole moment (debyes) X Y Z Total from point charges 12.858 8.657 -1.119 15.541 hybrid contribution 1.653 0.847 0.573 1.944 sum 14.511 9.504 -0.545 17.355 Atomic orbital electron populations 1.91113 1.11576 1.84364 1.43973 1.17512 0.87176 0.82061 0.79639 1.20467 0.93503 0.97007 1.01303 1.21842 0.90257 0.98094 0.98687 1.29249 0.65814 0.93100 0.91147 1.93431 1.43484 1.27333 1.74512 1.93991 1.46043 1.31123 1.74830 1.21653 0.94005 0.99540 0.94346 1.21197 0.93307 0.98082 1.01843 1.17986 0.83238 0.92709 0.91330 1.91754 1.42774 1.96232 1.75929 1.48001 1.06303 1.05858 1.73836 1.23300 0.80720 1.02784 1.01137 1.22945 0.97401 0.85185 0.97408 1.87941 1.20917 1.28272 1.92699 1.23099 0.79557 1.01423 0.97526 1.19615 0.86390 0.81949 0.99028 1.24212 0.94409 1.07941 0.94947 1.74467 1.04705 1.20208 1.23845 1.77841 1.04486 1.19890 1.16020 1.77871 1.21891 1.16048 1.03088 1.74529 0.95956 1.25076 1.29123 0.79194 0.80960 0.84997 0.80882 0.80402 0.87623 0.89550 0.92430 0.87602 0.91392 0.87470 0.89095 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -11.30 11.99 5.31 0.06 -11.24 16 2 C 0.55 10.72 7.12 -12.39 -0.09 10.63 16 3 C -0.12 -1.64 5.53 -104.96 -0.58 -2.22 16 4 C -0.07 -0.78 7.15 -38.85 -0.28 -1.06 16 5 C 0.22 2.21 9.79 -38.73 -0.38 1.83 16 6 O -0.56 -8.12 17.23 -57.73 -0.99 -9.11 16 7 O -0.64 -9.50 17.83 -57.73 -1.03 -10.53 16 8 C -0.08 -0.50 9.62 -39.19 -0.38 -0.88 16 9 C -0.13 -0.90 10.00 -39.62 -0.40 -1.30 16 10 C 0.17 2.10 7.25 -38.81 -0.28 1.82 16 11 F -0.09 -1.49 16.09 2.25 0.04 -1.45 16 12 N -0.60 -10.61 3.01 -166.96 -0.50 -11.12 16 13 C 0.04 0.53 5.14 -3.53 -0.02 0.51 16 14 C 0.05 0.58 6.98 37.31 0.26 0.84 16 15 O -0.38 -5.75 10.74 -35.23 -0.38 -6.13 16 16 C 0.06 1.10 6.29 37.53 0.24 1.33 16 17 C 0.24 4.85 3.64 -68.36 -0.25 4.60 16 18 C 0.07 1.79 4.51 -156.72 -0.71 1.08 16 19 N -0.37 -10.73 10.64 32.44 0.35 -10.39 16 20 N -0.19 -6.10 13.47 60.35 0.81 -5.29 16 21 N -0.20 -6.38 13.47 60.35 0.81 -5.57 16 22 N -0.38 -11.59 12.43 32.44 0.40 -11.18 16 23 H 0.19 2.05 5.07 -52.49 -0.27 1.78 16 24 H 0.35 4.39 9.20 45.56 0.42 4.81 16 25 H 0.32 3.13 7.10 45.56 0.32 3.45 16 26 H 0.17 0.52 6.47 -52.49 -0.34 0.18 16 27 H 0.18 0.69 8.06 -52.49 -0.42 0.26 16 28 H 0.11 1.09 3.65 -52.03 -0.19 0.90 16 29 H 0.09 0.96 8.14 -51.93 -0.42 0.53 16 30 H 0.06 0.68 8.14 -51.93 -0.42 0.26 16 31 H 0.11 0.93 8.14 -51.92 -0.42 0.51 16 32 H 0.07 1.29 8.13 -51.92 -0.42 0.87 16 33 H 0.11 1.83 8.14 -51.93 -0.42 1.41 16 34 H 0.09 1.82 8.14 -51.93 -0.42 1.40 16 LS Contribution 298.32 15.07 4.50 4.50 Total: -1.00 -42.16 298.32 -1.80 -43.96 By element: Atomic # 1 Polarization: 19.38 SS G_CDS: -3.01 Total: 16.37 kcal Atomic # 6 Polarization: 20.04 SS G_CDS: -2.86 Total: 17.19 kcal Atomic # 7 Polarization: -45.42 SS G_CDS: 1.87 Total: -43.55 kcal Atomic # 8 Polarization: -34.67 SS G_CDS: -2.34 Total: -37.01 kcal Atomic # 9 Polarization: -1.49 SS G_CDS: 0.04 Total: -1.45 kcal Total LS contribution 4.50 Total: 4.50 kcal Total: -42.16 -1.80 -43.96 kcal The number of atoms in the molecule is 34 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. REAL300019847499.mol2 35 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 177.031 kcal (2) G-P(sol) polarization free energy of solvation -42.158 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 134.873 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.805 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.963 kcal (6) G-S(sol) free energy of system = (1) + (5) 133.068 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds