Wall clock time and date at job start Wed Jan 15 2020 14:02:37 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 1.38261 * 120.00172 * 179.97438 * 2 1 3 17 16 C 1.39986 * 119.99129 * 5.28010 * 16 2 1 18 17 N 1.31377 * 120.02851 * 179.97438 * 17 16 2 19 18 C 1.33373 * 120.00430 * 0.02562 * 18 17 16 20 19 C 1.47505 * 120.00754 * 180.02562 * 19 18 17 21 20 O 1.22303 * 120.00311 * 359.97438 * 20 19 18 22 21 O 1.22308 * 119.99843 * 179.97438 * 20 19 18 23 22 C 1.39575 * 119.97979 * 359.97438 * 19 18 17 24 23 N 1.31994 * 119.97625 * 359.75120 * 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 1.08004 * 119.98524 * 359.95443 * 17 16 2 35 34 H 1.08006 * 120.00903 * 180.02562 * 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 2.1564 -1.1974 0.0005 16 6 1.4608 -2.4071 -0.1105 17 7 2.1170 -3.5452 -0.1106 18 6 3.4465 -3.5485 -0.0043 19 6 4.1834 -4.8263 -0.0050 20 8 3.5753 -5.8829 -0.1025 21 8 5.4026 -4.8291 0.0920 22 6 4.1403 -2.3425 0.1064 23 7 3.4807 -1.1992 0.1009 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 0.3841 -2.4047 -0.1958 34 1 5.2170 -2.3447 0.1920 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011261158.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 14:02:37 Heat of formation + Delta-G solvation = 301.820732 kcal Electronic energy + Delta-G solvation = -31621.762426 eV Core-core repulsion = 26142.861066 eV Total energy + Delta-G solvation = -5478.901359 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 336.086 amu Computer time = 8.81 seconds Orbital eigenvalues (eV) -44.65962 -44.35544 -43.99536 -43.75919 -43.53678 -42.10406 -41.10127 -39.46321 -37.89732 -35.35021 -34.67812 -33.70266 -32.40417 -31.27435 -28.84554 -27.11257 -25.22438 -24.18639 -23.74142 -22.36701 -21.06603 -18.70056 -18.55986 -18.11300 -17.50823 -16.94313 -16.71915 -16.05309 -15.99015 -15.81760 -15.51950 -15.38355 -15.30054 -15.17062 -14.95388 -14.83048 -14.72338 -14.52968 -14.34904 -14.21423 -14.07937 -14.02926 -13.98841 -13.56745 -13.44052 -13.25759 -13.21023 -13.08678 -12.84242 -12.74626 -12.56248 -12.35441 -12.26589 -12.12081 -11.15674 -11.02517 -10.72585 -10.68555 -10.51675 -10.47490 -10.38481 -9.61516 -8.74647 -5.32667 -4.88206 -2.92515 -0.62984 -0.44735 -0.19910 0.23728 1.65506 2.12873 2.49909 2.73622 3.03610 3.23244 3.37704 3.45547 3.50703 3.53386 3.58844 3.72773 3.92222 4.09974 4.22689 4.30117 4.43720 4.47813 4.53195 4.65907 4.72226 4.78372 4.89743 4.97213 5.09923 5.19338 5.24585 5.77326 6.00297 6.50846 6.92121 7.74486 8.18963 Molecular weight = 336.09amu Principal moments of inertia in cm(-1) A = 0.010796 B = 0.005014 C = 0.003735 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2592.894511 B = 5583.302294 C = 7495.359842 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.074 3.926 2 N -0.581 5.581 3 C 0.159 3.841 4 C -0.051 4.051 5 C -0.056 4.056 6 C -0.036 4.036 7 C -0.116 4.116 8 C 0.333 3.667 9 F -0.084 7.084 10 F -0.198 7.198 11 F -0.266 7.266 12 F -0.220 7.220 13 F -0.117 7.117 14 C -0.121 4.121 15 C 0.356 3.644 16 C 0.000 4.000 17 N -0.402 5.402 18 C -0.084 4.084 19 C 0.522 3.478 20 O -0.712 6.712 21 O -0.720 6.720 22 C 0.139 3.861 23 N -0.511 5.511 24 H 0.080 0.920 25 H 0.069 0.931 26 H 0.126 0.874 27 H 0.082 0.918 28 H 0.172 0.828 29 H 0.230 0.770 30 H 0.234 0.766 31 H 0.182 0.818 32 H 0.150 0.850 33 H 0.209 0.791 34 H 0.156 0.844 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.885 34.417 1.720 40.294 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 -0.066 4.066 2 N -0.294 5.294 3 C 0.037 3.963 4 C -0.052 4.052 5 C -0.073 4.073 6 C -0.052 4.052 7 C -0.134 4.134 8 C 0.329 3.671 9 F -0.084 7.084 10 F -0.197 7.197 11 F -0.265 7.265 12 F -0.219 7.219 13 F -0.117 7.117 14 C -0.139 4.139 15 C 0.114 3.886 16 C -0.174 4.174 17 N -0.118 5.118 18 C -0.221 4.221 19 C 0.360 3.640 20 O -0.628 6.628 21 O -0.637 6.637 22 C -0.018 4.018 23 N -0.235 5.235 24 H 0.099 0.901 25 H 0.088 0.912 26 H 0.145 0.855 27 H 0.100 0.900 28 H 0.190 0.810 29 H 0.246 0.754 30 H 0.250 0.750 31 H 0.199 0.801 32 H 0.168 0.832 33 H 0.225 0.775 34 H 0.173 0.827 Dipole moment (debyes) X Y Z Total from point charges -20.731 34.111 1.661 39.951 hybrid contribution 2.534 -1.480 0.969 3.090 sum -18.197 32.631 2.630 37.455 Atomic orbital electron populations 1.22352 0.74183 1.05792 1.04316 1.46487 1.06909 1.00110 1.75879 1.20858 1.00385 0.85748 0.89313 1.20976 0.88276 0.97349 0.98643 1.22450 0.99596 0.91375 0.93890 1.22246 0.90710 0.98024 0.94249 1.22415 0.89400 0.96465 1.05078 1.27733 0.56087 1.00495 0.82766 1.99963 1.09522 1.99258 1.99626 1.99931 1.84767 1.84589 1.50370 1.99931 1.64169 1.63704 1.98680 1.99912 1.27270 1.99488 1.95235 1.99950 1.97672 1.30385 1.83662 1.22130 1.00155 1.01346 0.90301 1.19931 0.89370 0.89252 0.90067 1.24143 1.02823 0.86197 1.04240 1.68258 1.08260 1.30404 1.04884 1.23575 0.91587 0.98881 1.08033 1.16887 0.85298 0.85879 0.75984 1.90652 1.74351 1.35947 1.61842 1.90687 1.18671 1.90856 1.63514 1.23203 1.00901 0.86903 0.90799 1.67942 1.07441 1.28013 1.20069 0.90104 0.91207 0.85533 0.89979 0.81048 0.75358 0.74964 0.80123 0.83240 0.77462 0.82668 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 189. 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 0.13 10.04 127.77 1.28 1.41 16 2 N -0.58 -7.21 2.95 -732.72 -2.16 -9.38 16 3 C 0.16 1.02 5.51 85.63 0.47 1.49 16 4 C -0.05 -0.36 5.46 -19.87 -0.11 -0.47 16 5 C -0.06 0.25 9.70 22.27 0.22 0.46 16 6 C -0.04 0.11 10.05 22.27 0.22 0.33 16 7 C -0.12 -1.18 8.62 22.27 0.19 -0.99 16 8 C 0.33 7.55 4.82 22.27 0.11 7.65 16 9 F -0.08 -3.84 16.66 44.97 0.75 -3.09 16 10 F -0.20 -6.79 15.31 44.97 0.69 -6.10 16 11 F -0.27 -12.68 15.31 44.97 0.69 -11.99 16 12 F -0.22 -8.62 15.32 44.97 0.69 -7.93 16 13 F -0.12 -4.57 15.31 44.97 0.69 -3.88 16 14 C -0.12 -2.44 8.12 22.27 0.18 -2.26 16 15 C 0.36 10.16 7.36 133.40 0.98 11.15 16 16 C 0.00 0.00 10.33 85.18 0.88 0.88 16 17 N -0.40 -20.30 10.23 -183.86 -1.88 -22.18 16 18 C -0.08 -4.91 6.74 41.68 0.28 -4.63 16 19 C 0.52 38.51 8.03 70.27 0.56 39.07 16 20 O -0.71 -56.61 17.79 17.77 0.32 -56.29 16 21 O -0.72 -55.99 17.23 17.75 0.31 -55.68 16 22 C 0.14 6.92 10.76 84.99 0.91 7.83 16 23 N -0.51 -18.93 8.24 -191.64 -1.58 -20.51 16 24 H 0.08 -0.03 8.14 -2.39 -0.02 -0.05 16 25 H 0.07 0.31 6.40 -2.38 -0.02 0.30 16 26 H 0.13 -1.04 8.06 -2.39 -0.02 -1.06 16 27 H 0.08 1.07 7.40 -2.39 -0.02 1.05 16 28 H 0.17 -1.02 8.02 -2.39 -0.02 -1.04 16 29 H 0.23 -3.76 8.05 -2.91 -0.02 -3.79 16 30 H 0.23 -3.16 8.06 -2.91 -0.02 -3.18 16 31 H 0.18 1.78 7.40 -2.91 -0.02 1.76 16 32 H 0.15 4.39 6.48 -2.91 -0.02 4.37 16 33 H 0.21 4.56 6.27 -2.91 -0.02 4.54 16 34 H 0.16 8.10 7.63 -2.91 -0.02 8.08 16 Total: -1.00 -128.59 321.82 4.47 -124.12 By element: Atomic # 1 Polarization: 11.21 SS G_CDS: -0.22 Total: 10.99 kcal Atomic # 6 Polarization: 55.73 SS G_CDS: 6.19 Total: 61.92 kcal Atomic # 7 Polarization: -46.44 SS G_CDS: -5.62 Total: -52.06 kcal Atomic # 8 Polarization: -112.60 SS G_CDS: 0.62 Total: -111.98 kcal Atomic # 9 Polarization: -36.50 SS G_CDS: 3.50 Total: -32.99 kcal Total: -128.59 4.47 -124.12 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. REAL300011261158.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 425.941 kcal (2) G-P(sol) polarization free energy of solvation -128.593 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 297.348 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.473 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.120 kcal (6) G-S(sol) free energy of system = (1) + (5) 301.821 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.81 seconds