Wall clock time and date at job start Tue Jan 14 2020 13:08:25 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 C 1.52993 * 1 3 3 O 1.42901 * 109.47473 * 2 1 4 4 C 1.53002 * 109.47038 * 120.00321 * 2 1 3 5 5 N 1.46504 * 109.46955 * 304.99517 * 4 2 1 6 6 C 1.34774 * 120.00081 * 179.97438 * 5 4 2 7 7 O 1.21585 * 120.00010 * 0.02562 * 6 5 4 8 8 N 1.34777 * 120.00091 * 180.02562 * 6 5 4 9 9 C 1.39936 * 119.99841 * 175.36895 * 8 6 5 10 10 C 1.38839 * 120.07502 * 35.33920 * 9 8 6 11 11 C 1.38138 * 119.93252 * 179.97438 * 10 9 8 12 12 C 1.38256 * 120.07149 * 0.02562 * 11 10 9 13 13 C 1.38311 * 120.13851 * 359.97438 * 12 11 10 14 Xx 1.80998 * 119.96514 * 179.97438 * 13 12 11 15 14 F 8.83835 * 128.01746 * 184.71431 * 5 1 2 16 15 F 1.60994 * 90.00073 * 315.00360 * 14 13 12 17 16 F 1.61007 * 89.99846 * 135.00301 * 14 13 12 18 17 F 1.61000 * 90.00033 * 45.00398 * 14 13 12 19 18 F 1.60993 * 90.00100 * 225.00145 * 14 13 12 20 19 C 1.38096 * 120.07002 * 359.70091 * 13 12 11 21 20 C 1.50707 * 109.47448 * 239.99908 * 2 1 3 22 21 O 1.21923 * 120.00187 * 119.99922 * 21 2 1 23 22 O 1.21923 * 119.99638 * 300.00242 * 21 2 1 24 23 H 1.08999 * 109.47107 * 59.99815 * 1 2 3 25 24 H 1.08998 * 109.47079 * 179.97438 * 1 2 3 26 25 H 1.08996 * 109.47264 * 300.00026 * 1 2 3 27 26 H 0.96698 * 113.99927 * 179.97438 * 3 2 1 28 27 H 1.08997 * 109.47611 * 65.00210 * 4 2 1 29 28 H 1.09000 * 109.46890 * 185.00051 * 4 2 1 30 29 H 0.97001 * 120.00069 * 0.02562 * 5 4 2 31 30 H 0.96998 * 119.99358 * 355.35936 * 8 6 5 32 31 H 1.07999 * 120.03355 * 359.95734 * 10 9 8 33 32 H 1.08003 * 119.96362 * 180.02562 * 11 10 9 34 33 H 1.07998 * 119.93316 * 179.97438 * 12 11 10 35 34 H 1.07995 * 120.03856 * 179.97438 * 20 13 12 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 6 1.5299 0.0000 0.0000 3 8 2.0063 1.3473 0.0000 4 6 2.0399 -0.7213 1.2492 5 7 1.4558 -0.1037 2.4424 6 6 1.7639 -0.5775 3.6659 7 8 2.5269 -1.5173 3.7795 8 7 1.2261 -0.0096 4.7636 9 6 1.4685 -0.5610 6.0267 10 6 2.7012 -1.1328 6.3113 11 6 2.9375 -1.6758 7.5594 12 6 1.9478 -1.6508 8.5244 13 6 0.7186 -1.0819 8.2440 14 9 -1.7213 -1.0244 10.6384 15 9 -0.2574 -2.5895 9.8695 16 9 -0.8905 0.4849 9.1517 17 9 0.5077 -0.5745 10.6032 18 9 -1.6555 -1.5302 8.4180 19 6 0.4785 -0.5314 7.0005 20 6 2.0324 -0.7104 -1.2305 21 8 2.7333 -0.1179 -2.0330 22 8 1.7378 -1.8777 -1.4234 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 2.9703 1.4235 0.0004 27 1 1.7516 -1.7716 1.2056 28 1 3.1262 -0.6444 1.2951 29 1 0.8468 0.6458 2.3518 30 1 0.6712 0.7814 4.6779 31 1 3.4746 -1.1532 5.5577 32 1 3.8964 -2.1203 7.7815 33 1 2.1348 -2.0763 9.4992 34 1 -0.4816 -0.0878 6.7819 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 REAL300013493690.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:08:25 Heat of formation + Delta-G solvation = 164.026642 kcal Electronic energy + Delta-G solvation = -30555.224129 eV Core-core repulsion = 24883.087518 eV Total energy + Delta-G solvation = -5672.136611 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 331.090 amu Computer time = 6.24 seconds Orbital eigenvalues (eV) -44.55823 -44.32222 -43.78630 -43.68673 -43.55864 -42.22245 -40.78646 -40.06522 -37.75860 -36.25745 -35.71940 -34.88081 -32.51462 -32.18563 -30.88653 -27.81114 -24.78224 -24.21449 -23.37013 -22.00121 -20.58416 -19.74301 -18.97221 -18.08359 -17.71482 -17.23040 -16.75096 -16.45725 -16.27234 -15.98228 -15.39826 -15.33004 -15.27625 -15.17486 -15.04254 -14.90492 -14.84922 -14.76096 -14.27036 -14.24632 -14.02299 -13.97633 -13.60537 -13.46139 -13.43108 -13.41807 -13.37658 -13.26135 -13.20213 -13.05000 -12.65080 -12.46717 -12.09369 -11.98742 -11.58776 -11.51223 -11.07202 -10.74082 -10.48407 -10.39139 -10.32606 -9.76160 -9.39757 -5.21822 -4.81188 -3.07181 -0.64662 -0.49425 1.12051 1.67610 2.09385 2.65411 2.84038 2.95427 3.20919 3.31949 3.35053 3.65184 3.67746 3.75998 3.90191 4.07375 4.18150 4.45173 4.59914 4.60907 4.71130 4.77327 4.80917 4.86922 4.92522 5.14717 5.21163 5.25371 5.59682 6.64593 6.70969 7.17766 7.90332 8.20569 Molecular weight = 331.09amu Principal moments of inertia in cm(-1) A = 0.025074 B = 0.002581 C = 0.002495 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1116.419142 B =10844.863786 C =11220.518126 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.116 4.116 2 C 0.066 3.934 3 O -0.549 6.549 4 C 0.146 3.854 5 N -0.707 5.707 6 C 0.708 3.292 7 O -0.597 6.597 8 N -0.664 5.664 9 C 0.228 3.772 10 C -0.103 4.103 11 C -0.010 4.010 12 C -0.120 4.120 13 C 0.373 3.627 14 F -0.073 7.073 15 F -0.114 7.114 16 F -0.213 7.213 17 F -0.243 7.243 18 F -0.226 7.226 19 C -0.155 4.155 20 C 0.456 3.544 21 O -0.725 6.725 22 O -0.724 6.724 23 H 0.048 0.952 24 H 0.068 0.932 25 H 0.097 0.903 26 H 0.382 0.618 27 H 0.064 0.936 28 H 0.063 0.937 29 H 0.416 0.584 30 H 0.434 0.566 31 H 0.179 0.821 32 H 0.231 0.769 33 H 0.195 0.805 34 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.603 3.041 23.610 23.859 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 -0.174 4.174 2 C 0.023 3.977 3 O -0.355 6.355 4 C 0.021 3.979 5 N -0.363 5.363 6 C 0.409 3.591 7 O -0.475 6.475 8 N -0.312 5.312 9 C 0.130 3.870 10 C -0.123 4.123 11 C -0.027 4.027 12 C -0.138 4.138 13 C 0.367 3.633 14 F -0.072 7.072 15 F -0.113 7.113 16 F -0.212 7.212 17 F -0.242 7.242 18 F -0.224 7.224 19 C -0.175 4.175 20 C 0.294 3.706 21 O -0.643 6.643 22 O -0.642 6.642 23 H 0.067 0.933 24 H 0.087 0.913 25 H 0.115 0.885 26 H 0.231 0.769 27 H 0.083 0.917 28 H 0.081 0.919 29 H 0.254 0.746 30 H 0.274 0.726 31 H 0.196 0.804 32 H 0.247 0.753 33 H 0.211 0.789 34 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges 1.780 2.180 23.163 23.334 hybrid contribution -1.347 0.706 0.534 1.612 sum 0.432 2.886 23.697 23.876 Atomic orbital electron populations 1.21489 0.90142 1.02655 1.03067 1.22293 0.97593 0.83458 0.94377 1.86295 1.27658 1.24620 1.96974 1.21367 0.97568 0.96891 0.82078 1.44860 1.50796 1.37638 1.03030 1.15814 0.80793 0.81934 0.80596 1.90939 1.40020 1.30994 1.85565 1.42381 1.54800 1.32083 1.01987 1.16922 0.89510 0.97333 0.83239 1.22271 0.95915 0.95592 0.98553 1.21854 0.97606 0.95754 0.87530 1.22313 0.84279 1.01379 1.05810 1.26852 0.64636 1.07289 0.64529 1.99963 1.69881 1.77121 1.60278 1.99951 1.58899 1.93606 1.58841 1.99912 1.82595 1.69442 1.69204 1.99926 1.77929 1.51906 1.94422 1.99931 1.77672 1.77477 1.67346 1.21221 1.02883 1.05323 0.88089 1.19657 0.79280 0.85361 0.86313 1.90622 1.48518 1.72714 1.52407 1.90631 1.68169 1.23161 1.82218 0.93310 0.91335 0.88475 0.76927 0.91726 0.91866 0.74570 0.72606 0.80388 0.75306 0.78857 0.79842 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 113. 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 -0.12 -4.11 8.53 71.98 0.61 -3.50 16 2 C 0.07 2.79 0.99 -11.54 -0.01 2.78 16 3 O -0.55 -21.00 12.55 -130.00 -1.63 -22.63 16 4 C 0.15 5.14 4.77 86.38 0.41 5.55 16 5 N -0.71 -16.32 5.19 -478.53 -2.49 -18.81 16 6 C 0.71 14.87 8.41 179.06 1.51 16.38 16 7 O -0.60 -16.38 13.79 -3.98 -0.05 -16.43 16 8 N -0.66 -7.91 5.34 -317.18 -1.69 -9.60 16 9 C 0.23 2.57 6.29 38.15 0.24 2.81 16 10 C -0.10 -0.90 8.70 22.39 0.19 -0.71 16 11 C -0.01 -0.03 10.04 22.25 0.22 0.19 16 12 C -0.12 -0.95 8.62 22.29 0.19 -0.76 16 13 C 0.37 5.93 4.82 22.25 0.11 6.04 16 14 F -0.07 -2.50 16.65 44.97 0.75 -1.75 16 15 F -0.11 -3.04 15.31 44.97 0.69 -2.35 16 16 F -0.21 -6.39 15.30 44.97 0.69 -5.70 16 17 F -0.24 -6.91 15.30 44.97 0.69 -6.22 16 18 F -0.23 -6.89 15.32 44.97 0.69 -6.20 16 19 C -0.15 -1.99 8.54 22.39 0.19 -1.80 16 20 C 0.46 27.47 6.78 71.24 0.48 27.95 16 21 O -0.72 -48.95 17.26 25.16 0.43 -48.51 16 22 O -0.72 -48.29 17.58 19.05 0.33 -47.95 16 23 H 0.05 1.83 8.14 -2.39 -0.02 1.81 16 24 H 0.07 2.52 8.09 -2.39 -0.02 2.50 16 25 H 0.10 2.39 6.57 -2.39 -0.02 2.37 16 26 H 0.38 13.50 8.85 -74.06 -0.66 12.84 16 27 H 0.06 2.60 7.97 -2.39 -0.02 2.58 16 28 H 0.06 2.28 8.14 -2.39 -0.02 2.26 16 29 H 0.42 7.35 7.01 -92.71 -0.65 6.71 16 30 H 0.43 2.43 8.84 -92.71 -0.82 1.61 16 31 H 0.18 1.98 6.24 -2.91 -0.02 1.96 16 32 H 0.23 -1.36 8.06 -2.91 -0.02 -1.39 16 33 H 0.19 1.06 7.39 -2.91 -0.02 1.04 16 34 H 0.18 2.30 7.39 -2.91 -0.02 2.28 16 Total: -1.00 -94.88 318.76 0.25 -94.63 By element: Atomic # 1 Polarization: 38.88 SS G_CDS: -2.30 Total: 36.58 kcal Atomic # 6 Polarization: 50.79 SS G_CDS: 4.15 Total: 54.94 kcal Atomic # 7 Polarization: -24.23 SS G_CDS: -4.18 Total: -28.41 kcal Atomic # 8 Polarization: -134.61 SS G_CDS: -0.92 Total: -135.53 kcal Atomic # 9 Polarization: -25.72 SS G_CDS: 3.50 Total: -22.21 kcal Total: -94.88 0.25 -94.63 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. REAL300013493690.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 258.653 kcal (2) G-P(sol) polarization free energy of solvation -94.881 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 163.772 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.254 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.626 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.027 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.25 seconds