Wall clock time and date at job start Wed Jan 15 2020 13:48:37 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.37821 * 120.00051 * 179.97438 * 2 1 3 17 16 N 1.32715 * 119.02082 * 180.27364 * 16 2 1 18 17 C 1.31914 * 120.91168 * 179.97438 * 17 16 2 19 18 C 1.40283 * 118.98762 * 359.97438 * 18 17 16 20 19 C 1.47182 * 120.87721 * 180.02562 * 19 18 17 21 20 O 1.22347 * 120.00092 * 0.02562 * 20 19 18 22 21 O 1.22335 * 120.00288 * 180.02562 * 20 19 18 23 22 C 1.40277 * 118.24303 * 0.02562 * 19 18 17 24 23 N 1.31914 * 118.99095 * 359.74708 * 23 19 18 25 24 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 26 25 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 27 26 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 28 27 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 29 28 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 30 29 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 31 30 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 32 31 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 33 32 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 34 33 H 1.07994 * 120.49934 * 179.97438 * 18 17 16 35 34 H 1.08003 * 120.50491 * 179.97438 * 23 19 18 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 2.1542 -1.1936 0.0005 16 7 3.4811 -1.1709 0.0061 17 6 4.1780 -2.2909 0.0073 18 6 3.4953 -3.5164 0.0032 19 6 4.2313 -4.7910 0.0049 20 8 5.4547 -4.7910 0.0105 21 8 3.6197 -5.8505 0.0008 22 6 2.0928 -3.4949 -0.0026 23 7 1.4711 -2.3314 0.0011 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5139 26 1 -0.3634 0.8900 0.5138 27 1 3.1499 1.1384 -0.5139 28 1 1.6084 2.0284 -0.5139 29 1 0.6226 2.8057 1.5663 30 1 1.0328 3.5163 3.8882 31 1 3.0886 2.8126 5.0461 32 1 4.3222 0.6837 1.5625 33 1 5.2577 -2.2647 0.0114 34 1 1.5303 -4.4169 -0.0063 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011261148.mol2 35 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 13:48:37 Heat of formation + Delta-G solvation = 328.949601 kcal Electronic energy + Delta-G solvation = -31636.539442 eV Core-core repulsion = 26158.814478 eV Total energy + Delta-G solvation = -5477.724963 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 336.086 amu Computer time = 21.97 seconds Orbital eigenvalues (eV) -44.20825 -41.71346 -41.61323 -40.51950 -40.20220 -40.13517 -40.11167 -39.97785 -39.60211 -36.75197 -35.59167 -34.50545 -33.43911 -32.01691 -30.09939 -28.78209 -26.82491 -25.36278 -23.74448 -22.99088 -22.05101 -20.84408 -20.23455 -18.84180 -18.20483 -18.16994 -17.65055 -16.88857 -16.74172 -16.54615 -16.06877 -16.03013 -15.68741 -15.30364 -14.77247 -14.73294 -14.35955 -14.26396 -14.00341 -13.66212 -13.31005 -12.74370 -12.11210 -12.06015 -11.93455 -11.90097 -11.12890 -11.03528 -11.02021 -11.00340 -10.80097 -10.73545 -10.70454 -10.63418 -10.46654 -10.28995 -10.12028 -9.98722 -9.73664 -9.62321 -9.28534 -8.66948 -8.55308 -5.62374 -2.83173 -1.72188 -1.44259 -1.24872 -0.92139 -0.37001 -0.04067 0.99186 1.10204 1.21713 1.86019 2.14300 2.25222 2.41605 2.55667 2.67020 2.70532 2.80690 3.26531 3.41220 3.58530 3.60859 3.74464 3.85106 3.92924 3.97393 4.03166 4.14347 4.15982 4.22168 4.33745 4.57197 4.67461 5.01858 5.03690 5.45565 5.51537 7.24367 7.43678 Molecular weight = 336.09amu Principal moments of inertia in cm(-1) A = 0.010711 B = 0.005061 C = 0.003767 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2613.531242 B = 5530.755919 C = 7430.361775 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.023 4.023 2 N 0.002 4.998 3 C 0.067 3.933 4 C -0.103 4.103 5 C -0.039 4.039 6 C -0.065 4.065 7 C -0.143 4.143 8 C 0.401 3.599 9 F -0.291 7.291 10 F -0.601 7.601 11 F -0.589 7.589 12 F -0.614 7.614 13 F -0.573 7.573 14 C -0.134 4.134 15 C 0.354 3.646 16 N -0.413 5.413 17 C 0.194 3.806 18 C 0.008 3.992 19 C 0.496 3.504 20 O -0.674 6.674 21 O -0.652 6.652 22 C 0.225 3.775 23 N -0.359 5.359 24 H 0.366 0.634 25 H 0.201 0.799 26 H 0.280 0.720 27 H 0.163 0.837 28 H 0.318 0.682 29 H 0.290 0.710 30 H 0.218 0.782 31 H 0.102 0.898 32 H 0.127 0.873 33 H 0.197 0.803 34 H 0.265 0.735 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -53.233 9.133 -38.493 66.324 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 -0.168 4.168 2 N 0.324 4.676 3 C -0.050 4.050 4 C -0.107 4.107 5 C -0.056 4.056 6 C -0.082 4.082 7 C -0.162 4.162 8 C 0.391 3.609 9 F -0.291 7.291 10 F -0.597 7.597 11 F -0.586 7.586 12 F -0.612 7.612 13 F -0.571 7.571 14 C -0.153 4.153 15 C 0.001 3.999 16 N -0.133 5.133 17 C 0.019 3.981 18 C -0.012 4.012 19 C 0.329 3.671 20 O -0.588 6.588 21 O -0.566 6.566 22 C 0.048 3.952 23 N -0.079 5.079 24 H 0.375 0.625 25 H 0.218 0.782 26 H 0.294 0.706 27 H 0.181 0.819 28 H 0.333 0.667 29 H 0.305 0.695 30 H 0.235 0.765 31 H 0.120 0.880 32 H 0.145 0.855 33 H 0.214 0.786 34 H 0.281 0.719 Dipole moment (debyes) X Y Z Total from point charges -53.637 10.089 -38.488 66.783 hybrid contribution 4.562 -1.748 2.447 5.464 sum -49.075 8.341 -36.041 61.457 Atomic orbital electron populations 1.27856 0.63983 1.18817 1.06126 1.52760 1.18572 1.08033 0.88256 1.24498 1.07612 0.79612 0.93280 1.19270 0.92697 1.05417 0.93282 1.22503 1.00320 0.91530 0.91243 1.22062 0.90999 0.98722 0.96433 1.22339 0.94164 0.96256 1.03408 1.25070 0.58255 0.93211 0.84362 1.99923 1.55591 1.98259 1.75299 1.99886 1.94722 1.73989 1.91135 1.99871 1.88849 1.84051 1.85873 1.99901 1.79031 1.89198 1.93029 1.99888 1.94380 1.99467 1.63335 1.21730 1.00772 1.02059 0.90720 1.20580 0.87435 0.88677 1.03254 1.67879 1.07030 1.33880 1.04529 1.24145 1.03637 0.84328 0.86038 1.26206 1.00427 1.01603 0.72935 1.16906 0.86243 0.85310 0.78641 1.91040 1.18547 1.89637 1.59548 1.90931 1.73260 1.32566 1.59837 1.24884 0.88903 0.97021 0.84343 1.68257 1.37903 0.96301 1.05478 0.62465 0.78250 0.70574 0.81937 0.66717 0.69503 0.76506 0.88005 0.85492 0.78612 0.71892 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 491. 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 -0.02 1.13 10.43 127.77 1.33 2.46 16 2 N 0.00 -0.06 2.94 -740.44 -2.18 -2.24 16 3 C 0.07 -1.49 5.52 85.63 0.47 -1.02 16 4 C -0.10 -0.17 5.46 -19.87 -0.11 -0.27 16 5 C -0.04 0.33 9.70 22.27 0.22 0.54 16 6 C -0.06 -0.81 10.05 22.27 0.22 -0.58 16 7 C -0.14 -6.66 8.62 22.27 0.19 -6.47 16 8 C 0.40 25.26 4.82 22.27 0.11 25.36 16 9 F -0.29 -34.23 16.66 44.97 0.75 -33.48 16 10 F -0.60 -64.38 15.31 44.97 0.69 -63.69 16 11 F -0.59 -59.89 15.31 44.97 0.69 -59.21 16 12 F -0.61 -65.41 15.32 44.97 0.69 -64.72 16 13 F -0.57 -58.86 15.31 44.97 0.69 -58.18 16 14 C -0.13 -5.08 8.22 22.27 0.18 -4.89 16 15 C 0.35 -2.71 8.16 261.58 2.14 -0.58 16 16 N -0.41 -4.16 8.23 -197.03 -1.62 -5.78 16 17 C 0.19 4.17 10.88 85.18 0.93 5.09 16 18 C 0.01 0.16 5.90 -19.94 -0.12 0.04 16 19 C 0.50 20.17 8.01 70.17 0.56 20.73 16 20 O -0.67 -36.01 17.33 17.62 0.31 -35.70 16 21 O -0.65 -28.76 17.33 17.66 0.31 -28.45 16 22 C 0.22 0.75 10.88 85.18 0.93 1.68 16 23 N -0.36 3.38 9.06 -197.03 -1.78 1.60 16 24 H 0.37 -22.58 8.14 -2.39 -0.02 -22.60 16 25 H 0.20 -8.95 7.31 -2.38 -0.02 -8.97 16 26 H 0.28 -16.59 8.06 -2.39 -0.02 -16.61 16 27 H 0.16 -2.37 7.26 -2.39 -0.02 -2.39 16 28 H 0.32 -14.63 8.02 -2.39 -0.02 -14.65 16 29 H 0.29 -10.24 8.05 -2.91 -0.02 -10.26 16 30 H 0.22 0.12 8.06 -2.91 -0.02 0.10 16 31 H 0.10 6.16 7.40 -2.91 -0.02 6.13 16 32 H 0.13 6.02 6.61 -2.91 -0.02 6.00 16 33 H 0.20 5.85 7.73 -2.91 -0.02 5.82 16 34 H 0.27 -0.37 7.73 -2.91 -0.02 -0.39 16 Total: -1.00 -370.93 323.82 5.36 -365.58 By element: Atomic # 1 Polarization: -57.59 SS G_CDS: -0.23 Total: -57.81 kcal Atomic # 6 Polarization: 35.04 SS G_CDS: 7.05 Total: 42.09 kcal Atomic # 7 Polarization: -0.84 SS G_CDS: -5.58 Total: -6.42 kcal Atomic # 8 Polarization: -64.77 SS G_CDS: 0.61 Total: -64.16 kcal Atomic # 9 Polarization: -282.78 SS G_CDS: 3.50 Total: -279.28 kcal Total: -370.93 5.36 -365.58 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. REAL300011261148.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 694.526 kcal (2) G-P(sol) polarization free energy of solvation -370.934 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 323.592 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.358 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -365.576 kcal (6) G-S(sol) free energy of system = (1) + (5) 328.950 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.97 seconds