Wall clock time and date at job start Wed Jan 15 2020 12:30:13 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 O 2 2 C 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 C 1.53006 * 109.47036 * 154.99621 * 11 10 2 13 12 N 1.46503 * 109.47121 * 305.00021 * 12 11 10 14 13 C 1.34776 * 119.99795 * 179.97438 * 13 12 11 15 14 O 1.21592 * 120.00062 * 359.97438 * 14 13 12 16 15 C 1.47507 * 119.99734 * 180.02562 * 14 13 12 17 16 N 1.31172 * 122.58114 * 0.28500 * 16 14 13 18 17 S 1.56198 * 108.93703 * 179.97438 * 17 16 14 19 18 N 1.69342 * 97.39885 * 0.02562 * 18 17 16 20 19 C 1.30929 * 106.29751 * 359.74960 * 19 18 17 21 20 O 1.35792 * 123.73476 * 180.02562 * 20 19 18 22 21 C 1.53001 * 109.47313 * 274.99614 * 11 10 2 23 22 C 1.52998 * 117.49509 * 356.37829 * 22 11 10 24 23 C 1.52992 * 117.49688 * 65.00288 * 22 11 10 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 28 27 H 1.09007 * 109.47747 * 35.00142 * 11 10 2 29 28 H 1.08997 * 109.46872 * 65.00091 * 12 11 10 30 29 H 1.08994 * 109.47319 * 185.00068 * 12 11 10 31 30 H 0.97001 * 119.99637 * 359.97438 * 13 12 11 32 31 H 1.09003 * 115.55135 * 210.67338 * 22 11 10 33 32 H 1.08996 * 117.49838 * 214.97872 * 23 22 11 34 33 H 1.08996 * 117.50246 * 0.02562 * 23 22 11 35 34 H 1.09003 * 117.50569 * 359.97438 * 24 22 11 36 35 H 1.08997 * 117.50239 * 145.02316 * 24 22 11 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 2.0318 -3.5340 -0.5930 12 7 2.4788 -3.1234 -1.9264 13 6 3.2689 -3.9386 -2.6529 14 8 3.6110 -5.0145 -2.2014 15 6 3.7195 -3.5250 -3.9951 16 7 3.3865 -2.3738 -4.5284 17 16 4.0336 -2.2656 -5.9459 18 7 4.8128 -3.7691 -5.9452 19 6 4.5364 -4.3256 -4.7928 20 8 4.9887 -5.5502 -4.4189 21 6 0.7899 -2.8081 1.4499 22 6 1.3000 -1.8949 2.5666 23 6 -0.1835 -1.8903 2.1920 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 2.8568 -1.1670 0.0053 27 1 0.2438 -2.3324 -0.5790 28 1 2.8991 -3.6989 0.0462 29 1 1.4570 -4.4568 -0.6707 30 1 2.2062 -2.2650 -2.2863 31 1 0.7334 -3.8763 1.6592 32 1 1.5792 -2.3624 3.5108 33 1 1.8947 -1.0288 2.2764 34 1 -0.5641 -1.0211 1.6556 35 1 -0.8803 -2.3546 2.8899 RHF calculation, no. of doubly occupied orbitals= 66 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300031848055.mol2 36 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 12:30:13 Heat of formation + Delta-G solvation = 258.206831 kcal Electronic energy + Delta-G solvation = -33650.952719 eV Core-core repulsion = 27820.581305 eV Total energy + Delta-G solvation = -5830.371414 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 7.19 seconds Orbital eigenvalues (eV) -44.24960 -44.08559 -43.86067 -43.77320 -43.17216 -41.91835 -41.17148 -39.46743 -38.53642 -36.28807 -35.16529 -34.53300 -32.34704 -31.76605 -29.72048 -27.28721 -24.56814 -23.26862 -22.60353 -22.14852 -21.34673 -20.80878 -19.53238 -19.07883 -18.46887 -17.90644 -17.42883 -16.82609 -16.62081 -16.34911 -15.69216 -15.60293 -15.20720 -15.08249 -14.95295 -14.73145 -14.60327 -14.48810 -14.40286 -14.05377 -13.99155 -13.76996 -13.71451 -13.59571 -13.55487 -13.43216 -13.31004 -13.15273 -13.10253 -13.01998 -12.55591 -12.40828 -12.33780 -12.17953 -11.63648 -11.59281 -11.34797 -11.26027 -11.06916 -11.00965 -10.92074 -10.55331 -10.52206 -10.16646 -9.84659 -8.54529 -4.98765 -4.51753 -2.88996 -0.38902 0.77826 0.79803 1.05930 1.34108 1.60248 2.07850 2.53025 2.69175 2.92044 3.04578 3.12676 3.41277 3.72634 3.92199 3.99869 4.11084 4.18334 4.21735 4.37347 4.50772 4.67030 4.80672 4.84094 4.94974 5.08971 5.22477 5.30838 5.34741 5.84158 6.21418 6.52602 6.55179 7.13402 7.24528 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.010936 B = 0.003329 C = 0.002686 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2559.664917 B = 8408.873845 C =10421.998416 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.489 6.489 2 C 0.464 3.536 3 C 0.375 3.625 4 F -0.243 7.243 5 F -0.193 7.193 6 F -0.128 7.128 7 F -0.190 7.190 8 F -0.125 7.125 9 N -0.688 5.688 10 C 0.188 3.812 11 C 0.118 3.882 12 N -0.704 5.704 13 C 0.607 3.393 14 O -0.548 6.548 15 C -0.082 4.082 16 N -0.467 5.467 17 S 0.508 5.492 18 N -0.646 5.646 19 C 0.354 3.646 20 O -0.732 6.732 21 C -0.167 4.167 22 C -0.158 4.158 23 C -0.195 4.195 24 H 0.251 0.749 25 H 0.243 0.757 26 H 0.432 0.568 27 H 0.098 0.902 28 H 0.094 0.906 29 H 0.084 0.916 30 H 0.414 0.586 31 H 0.128 0.872 32 H 0.105 0.895 33 H 0.107 0.893 34 H 0.093 0.907 35 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.234 12.340 16.074 20.702 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 -0.364 6.364 2 C 0.248 3.752 3 C 0.332 3.668 4 F -0.243 7.243 5 F -0.191 7.191 6 F -0.126 7.126 7 F -0.189 7.189 8 F -0.124 7.124 9 N -0.345 5.345 10 C 0.084 3.916 11 C -0.005 4.005 12 N -0.359 5.359 13 C 0.389 3.611 14 O -0.424 6.424 15 C -0.271 4.271 16 N -0.317 5.317 17 S 0.548 5.452 18 N -0.520 5.520 19 C 0.137 3.863 20 O -0.644 6.644 21 C -0.187 4.187 22 C -0.195 4.195 23 C -0.232 4.232 24 H 0.267 0.733 25 H 0.259 0.741 26 H 0.272 0.728 27 H 0.116 0.884 28 H 0.112 0.888 29 H 0.102 0.898 30 H 0.251 0.749 31 H 0.146 0.854 32 H 0.124 0.876 33 H 0.125 0.875 34 H 0.112 0.888 35 H 0.110 0.890 Dipole moment (debyes) X Y Z Total from point charges -4.695 12.367 15.178 20.133 hybrid contribution -0.355 -0.507 0.662 0.906 sum -5.050 11.859 15.840 20.422 Atomic orbital electron populations 1.91020 1.14114 1.85282 1.45936 1.20647 0.89703 0.85660 0.79147 1.32554 0.61781 0.54791 1.17667 2.00000 1.63418 1.60866 1.99993 1.99919 1.40433 1.83393 1.95382 1.99920 1.76069 1.39271 1.97374 1.99919 1.40281 1.83228 1.95445 1.99919 1.76231 1.39001 1.97257 1.45782 1.12206 1.02739 1.73765 1.20703 0.95033 0.79964 0.95890 1.21760 0.99499 0.97197 0.82047 1.45527 1.50880 1.21785 1.17719 1.16809 0.78462 0.83567 0.82269 1.90812 1.57316 1.23579 1.70661 1.22577 1.09607 0.93423 1.01520 1.71955 1.23480 1.21425 1.14806 1.81129 1.34680 1.19107 1.10294 1.77112 1.37626 1.11123 1.26105 1.21229 0.87063 0.91886 0.86081 1.93859 1.70355 1.18295 1.81936 1.22596 1.06057 0.99053 0.90972 1.23073 0.96035 1.01600 0.98766 1.23236 0.93862 1.02431 1.03694 0.73296 0.74088 0.72775 0.88446 0.88832 0.89761 0.74864 0.85378 0.87631 0.87496 0.88831 0.88959 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 149. 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 -0.49 -8.85 9.45 -3.04 -0.03 -8.88 16 2 C 0.46 3.17 5.83 87.66 0.51 3.68 16 3 C 0.38 0.25 5.47 71.24 0.39 0.63 16 4 F -0.24 -9.07 16.66 44.97 0.75 -8.32 16 5 F -0.19 -4.20 15.87 44.97 0.71 -3.49 16 6 F -0.13 -3.53 13.72 44.97 0.62 -2.91 16 7 F -0.19 -4.46 15.88 44.97 0.71 -3.75 16 8 F -0.13 -3.21 13.70 44.97 0.62 -2.59 16 9 N -0.69 -2.22 3.18 -442.52 -1.41 -3.63 16 10 C 0.19 1.84 2.57 44.99 0.12 1.96 16 11 C 0.12 1.88 5.19 86.38 0.45 2.33 16 12 N -0.70 -16.80 5.38 -466.29 -2.51 -19.31 16 13 C 0.61 24.59 7.81 86.69 0.68 25.26 16 14 O -0.55 -27.47 15.72 13.48 0.21 -27.26 16 15 C -0.08 -3.82 6.69 41.98 0.28 -3.53 16 16 N -0.47 -17.40 10.83 -77.90 -0.84 -18.24 16 17 S 0.51 19.07 24.20 -56.49 -1.37 17.70 16 18 N -0.65 -34.72 12.18 -177.21 -2.16 -36.88 16 19 C 0.35 20.95 8.19 85.12 0.70 21.65 16 20 O -0.73 -52.71 17.64 -73.73 -1.30 -54.01 16 21 C -0.17 -1.56 5.74 -10.80 -0.06 -1.62 16 22 C -0.16 -1.12 9.68 30.59 0.30 -0.82 16 23 C -0.20 -2.49 9.85 30.59 0.30 -2.19 16 24 H 0.25 -3.05 7.65 -2.38 -0.02 -3.06 16 25 H 0.24 -2.32 7.65 -2.39 -0.02 -2.34 16 26 H 0.43 -1.62 8.60 -92.71 -0.80 -2.42 16 27 H 0.10 1.34 7.58 -2.38 -0.02 1.32 16 28 H 0.09 1.35 8.14 -2.39 -0.02 1.33 16 29 H 0.08 1.58 8.14 -2.39 -0.02 1.56 16 30 H 0.41 8.07 7.63 -92.71 -0.71 7.36 16 31 H 0.13 1.12 8.07 -2.39 -0.02 1.10 16 32 H 0.11 0.65 8.14 -2.39 -0.02 0.63 16 33 H 0.11 0.28 6.40 -2.39 -0.02 0.26 16 34 H 0.09 1.67 5.26 -2.39 -0.01 1.66 16 35 H 0.09 1.20 8.14 -2.39 -0.02 1.18 16 Total: -1.00 -111.62 332.82 -4.02 -115.65 By element: Atomic # 1 Polarization: 10.26 SS G_CDS: -1.68 Total: 8.58 kcal Atomic # 6 Polarization: 43.69 SS G_CDS: 3.65 Total: 47.34 kcal Atomic # 7 Polarization: -71.13 SS G_CDS: -6.92 Total: -78.05 kcal Atomic # 8 Polarization: -89.04 SS G_CDS: -1.12 Total: -90.15 kcal Atomic # 9 Polarization: -24.47 SS G_CDS: 3.41 Total: -21.06 kcal Atomic # 16 Polarization: 19.07 SS G_CDS: -1.37 Total: 17.70 kcal Total: -111.62 -4.02 -115.65 kcal The number of atoms in the molecule is 35 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. REAL300031848055.mol2 36 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 373.854 kcal (2) G-P(sol) polarization free energy of solvation -111.624 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 262.230 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.023 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.647 kcal (6) G-S(sol) free energy of system = (1) + (5) 258.207 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.19 seconds