Wall clock time and date at job start Wed Jan 15 2020 14:08:36 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= 0 * 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 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.39192 * 120.00108 * 179.97438 * 2 1 3 17 16 C 1.39354 * 120.82944 * 180.28413 * 16 2 1 18 17 C 1.38366 * 119.27236 * 179.97438 * 17 16 2 19 18 N 1.31549 * 121.00906 * 0.02562 * 18 17 16 20 19 H 0.96997 * 119.09194 * 180.02562 * 19 18 17 21 20 C 1.32935 * 121.82291 * 359.97438 * 19 18 17 22 21 C 1.47963 * 119.69495 * 179.97438 * 21 19 18 23 22 O 1.22237 * 119.99855 * 0.02562 * 22 21 19 24 23 O 1.22245 * 119.99934 * 180.02562 * 22 21 19 25 24 C 1.39095 * 120.60802 * 359.74339 * 21 19 18 26 25 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 27 26 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 28 27 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 29 28 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 30 29 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 31 30 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 32 31 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 33 32 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 34 33 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 35 34 H 1.07994 * 120.36453 * 359.95447 * 17 16 2 36 35 H 1.07995 * 119.49290 * 179.97438 * 18 17 16 37 36 H 1.08003 * 120.52400 * 180.02562 * 25 21 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1610 -1.2054 0.0005 16 6 3.5544 -1.2256 0.0065 17 6 4.2135 -2.4422 0.0074 18 7 3.5449 -3.5751 0.0022 19 1 4.0351 -4.4121 0.0034 20 6 2.2159 -3.6047 -0.0036 21 6 1.5117 -4.9060 -0.0098 22 8 2.1519 -5.9474 -0.0092 23 8 0.2897 -4.9397 -0.0156 24 6 1.4811 -2.4237 0.0010 25 1 -0.3633 -0.0001 -1.0277 26 1 -0.3633 -0.8900 0.5139 27 1 -0.3634 0.8900 0.5138 28 1 3.1499 1.1384 -0.5139 29 1 1.6084 2.0284 -0.5139 30 1 0.6226 2.8057 1.5663 31 1 1.0328 3.5163 3.8882 32 1 3.0886 2.8126 5.0461 33 1 4.3222 0.6837 1.5625 34 1 4.1137 -0.3018 0.0100 35 1 5.2932 -2.4620 0.0116 36 1 0.4014 -2.4493 -0.0032 RHF calculation, no. of doubly occupied orbitals= 63 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=0 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 REAL300011261162.mol2 37 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 14:08:36 Heat of formation + Delta-G solvation = 405.092020 kcal Electronic energy + Delta-G solvation = -31845.584613 eV Core-core repulsion = 26422.931604 eV Total energy + Delta-G solvation = -5422.653009 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 336.099 amu Computer time = 18.83 seconds Orbital eigenvalues (eV) -44.50087 -44.40782 -43.80678 -43.50232 -43.46683 -43.42436 -41.93092 -39.74547 -38.87186 -35.34235 -34.49267 -33.93032 -33.07035 -32.87686 -29.77523 -27.94784 -26.18829 -24.65172 -24.47828 -23.25566 -22.09807 -19.98133 -19.16785 -18.90449 -18.71384 -17.58249 -17.53126 -17.18963 -16.83853 -16.75485 -16.13862 -16.11683 -15.45876 -15.32739 -15.17964 -15.11246 -15.04197 -14.88035 -14.83927 -14.57137 -14.36076 -14.34003 -14.24181 -14.08805 -14.00517 -13.93250 -13.58400 -13.52005 -13.35803 -13.24188 -13.21373 -13.08060 -12.96013 -12.31976 -12.02752 -11.33996 -11.27767 -11.17092 -10.95905 -9.96628 -9.95066 -9.83410 -9.74851 -5.06678 -4.74290 -3.44574 -1.29136 -1.19790 -1.14510 -0.96469 0.78168 1.05046 1.34580 1.37512 2.17334 2.33411 2.52581 2.56908 2.73306 2.77926 2.88123 2.90367 3.05220 3.15386 3.27307 3.47108 3.49366 3.49460 3.61632 3.64450 3.77698 3.84824 3.90270 4.00352 4.01946 4.12297 4.15508 4.31477 4.34411 4.86573 4.92451 4.96087 5.17119 8.15102 8.42264 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.068 3.932 2 N -0.591 5.591 3 C 0.152 3.848 4 C -0.075 4.075 5 C -0.084 4.084 6 C -0.061 4.061 7 C -0.101 4.101 8 C 0.363 3.637 9 F 0.014 6.986 10 F -0.228 7.228 11 F -0.240 7.240 12 F -0.114 7.114 13 F -0.181 7.181 14 C -0.104 4.104 15 C 0.297 3.703 16 C -0.230 4.230 17 C 0.163 3.837 18 N -0.459 5.459 19 H 0.450 0.550 20 C 0.145 3.855 21 C 0.518 3.482 22 O -0.641 6.641 23 O -0.619 6.619 24 C -0.169 4.169 25 H 0.077 0.923 26 H 0.089 0.911 27 H 0.085 0.915 28 H 0.108 0.892 29 H 0.124 0.876 30 H 0.165 0.835 31 H 0.180 0.820 32 H 0.180 0.820 33 H 0.174 0.826 34 H 0.166 0.834 35 H 0.200 0.800 36 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.018 16.868 -4.349 17.536 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 -0.073 4.073 2 N -0.294 5.294 3 C 0.029 3.971 4 C -0.076 4.076 5 C -0.102 4.102 6 C -0.079 4.079 7 C -0.119 4.119 8 C 0.355 3.645 9 F 0.014 6.986 10 F -0.225 7.225 11 F -0.236 7.236 12 F -0.114 7.114 13 F -0.180 7.180 14 C -0.122 4.122 15 C 0.180 3.820 16 C -0.254 4.254 17 C 0.019 3.981 18 N -0.050 5.050 19 H 0.293 0.707 20 C 0.020 3.980 21 C 0.346 3.654 22 O -0.554 6.554 23 O -0.529 6.529 24 C -0.193 4.193 25 H 0.095 0.905 26 H 0.107 0.893 27 H 0.104 0.896 28 H 0.126 0.874 29 H 0.142 0.858 30 H 0.183 0.817 31 H 0.197 0.803 32 H 0.197 0.803 33 H 0.191 0.809 34 H 0.183 0.817 35 H 0.217 0.783 36 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges -2.423 16.601 -4.389 17.342 hybrid contribution 1.678 -0.193 0.825 1.880 sum -0.745 16.409 -3.564 16.808 Atomic orbital electron populations 1.22213 0.76194 1.04976 1.03915 1.46908 1.06995 1.02027 1.73437 1.20748 1.00149 0.85839 0.90324 1.20416 0.91087 0.98469 0.97670 1.21722 0.99361 0.94526 0.94581 1.21516 0.93418 0.98777 0.94179 1.22003 0.89718 0.95415 1.04789 1.26568 0.55509 0.98610 0.83770 1.99970 1.84767 1.83981 1.29882 1.99927 1.86224 1.41450 1.94879 1.99924 1.91802 1.74053 1.57846 1.99957 1.98622 1.23636 1.89138 1.99915 1.85560 1.87488 1.45001 1.21663 0.98583 1.01521 0.90449 1.18550 0.91391 0.87083 0.84957 1.21341 0.92655 0.98945 1.12492 1.22609 1.00647 0.84980 0.89822 1.40604 1.08159 1.12072 1.44118 0.70697 1.25442 0.82509 1.04674 0.85357 1.16742 0.86765 0.82603 0.79319 1.90975 1.71477 1.32222 1.60702 1.90963 1.15204 1.87234 1.59458 1.21714 1.03704 0.87334 1.06528 0.90471 0.89282 0.89641 0.87425 0.85775 0.81729 0.80301 0.80286 0.80875 0.81667 0.78341 0.80091 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 381. 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 0.07 -0.64 10.22 59.85 0.61 -0.03 16 2 N -0.59 5.27 2.98 -180.82 -0.54 4.73 16 3 C 0.15 -1.71 5.36 -5.20 -0.03 -1.74 16 4 C -0.07 0.73 5.46 -104.62 -0.57 0.16 16 5 C -0.08 0.92 9.70 -39.58 -0.38 0.54 16 6 C -0.06 0.61 10.05 -39.59 -0.40 0.21 16 7 C -0.10 0.63 8.62 -39.59 -0.34 0.29 16 8 C 0.36 -1.24 4.82 -39.58 -0.19 -1.43 16 9 F 0.01 0.09 16.66 2.25 0.04 0.12 16 10 F -0.23 -0.97 15.31 2.25 0.03 -0.93 16 11 F -0.24 -0.80 15.31 2.25 0.03 -0.77 16 12 F -0.11 -0.41 15.32 2.25 0.03 -0.38 16 13 F -0.18 -0.58 15.31 2.25 0.03 -0.54 16 14 C -0.10 0.69 7.93 -39.58 -0.31 0.37 16 15 C 0.30 -1.87 6.57 -83.63 -0.55 -2.42 16 16 C -0.23 1.83 8.57 -39.12 -0.34 1.50 16 17 C 0.16 -1.24 11.12 -17.63 -0.20 -1.44 16 18 N -0.46 1.61 4.98 -9.91 -0.05 1.56 16 19 H 0.45 -1.69 8.08 -40.82 -0.33 -2.02 16 20 C 0.15 0.17 6.74 -83.09 -0.56 -0.39 16 21 C 0.52 5.20 8.04 34.72 0.28 5.48 16 22 O -0.64 -8.70 17.26 -20.49 -0.35 -9.05 16 23 O -0.62 -8.62 17.22 -20.50 -0.35 -8.97 16 24 C -0.17 0.37 8.79 -38.79 -0.34 0.03 16 25 H 0.08 -0.72 8.14 -51.93 -0.42 -1.15 16 26 H 0.09 -0.70 6.26 -51.93 -0.33 -1.02 16 27 H 0.08 -1.00 8.06 -51.93 -0.42 -1.42 16 28 H 0.11 -1.33 6.21 -51.93 -0.32 -1.65 16 29 H 0.12 -1.68 8.02 -51.93 -0.42 -2.09 16 30 H 0.17 -2.29 8.05 -52.49 -0.42 -2.71 16 31 H 0.18 -2.24 8.06 -52.48 -0.42 -2.67 16 32 H 0.18 -1.09 7.40 -52.48 -0.39 -1.48 16 33 H 0.17 -1.25 5.18 -52.48 -0.27 -1.52 16 34 H 0.17 -1.79 4.48 -52.49 -0.24 -2.02 16 35 H 0.20 -2.32 8.06 -52.49 -0.42 -2.74 16 36 H 0.18 -0.31 5.86 -52.48 -0.31 -0.61 16 LS Contribution 324.19 15.07 4.89 4.89 Total: 0.00 -27.08 324.19 -4.26 -31.34 By element: Atomic # 1 Polarization: -18.41 SS G_CDS: -4.71 Total: -23.12 kcal Atomic # 6 Polarization: 4.44 SS G_CDS: -3.32 Total: 1.12 kcal Atomic # 7 Polarization: 6.88 SS G_CDS: -0.59 Total: 6.29 kcal Atomic # 8 Polarization: -17.32 SS G_CDS: -0.71 Total: -18.03 kcal Atomic # 9 Polarization: -2.67 SS G_CDS: 0.18 Total: -2.50 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -27.08 -4.26 -31.34 kcal The number of atoms in the molecule is 36 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. REAL300011261162.mol2 37 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 436.427 kcal (2) G-P(sol) polarization free energy of solvation -27.077 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 409.350 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.258 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -31.335 kcal (6) G-S(sol) free energy of system = (1) + (5) 405.092 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.83 seconds