Wall clock time and date at job start Wed Jan 15 2020 13:55:38 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 * 90.00080 * 45.00098 * 4 3 2 7 6 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 8 7 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 9 8 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.47416 * 125.65012 * 180.30958 * 10 2 1 12 11 C 1.54903 * 104.83346 * 155.84042 * 11 10 2 13 12 C 1.55154 * 101.58428 * 37.00829 * 12 11 10 14 13 H 1.08996 * 110.72347 * 82.86174 * 13 12 11 15 14 N 1.46503 * 110.72272 * 205.96124 * 13 12 11 16 15 C 1.34773 * 120.00022 * 273.54497 * 15 13 12 17 16 O 1.21594 * 119.99659 * 359.97438 * 16 15 13 18 17 C 1.47507 * 120.00266 * 179.97438 * 16 15 13 19 18 N 1.31177 * 122.58005 * 0.28880 * 18 16 15 20 19 S 1.56189 * 108.93919 * 179.97438 * 19 18 16 21 20 N 1.69340 * 97.40093 * 0.02562 * 20 19 18 22 21 C 1.30927 * 106.29690 * 359.74886 * 21 20 19 23 22 O 1.35790 * 123.73955 * 179.97438 * 22 21 20 24 23 C 1.47019 * 125.64379 * 0.02562 * 10 2 1 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 1.09010 * 110.36847 * 274.67760 * 11 10 2 28 27 H 1.09001 * 110.36786 * 36.99798 * 11 10 2 29 28 H 1.09005 * 111.01231 * 155.08596 * 12 11 10 30 29 H 1.09002 * 111.00168 * 278.93652 * 12 11 10 31 30 H 0.96998 * 119.99854 * 93.54526 * 15 13 12 32 31 H 1.09002 * 110.15959 * 300.53541 * 24 10 2 33 32 H 1.08997 * 109.60812 * 61.69658 * 24 10 2 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 -0.0757 1.9413 1.1376 6 9 1.6557 3.4205 -1.1390 7 9 1.6549 3.4209 1.1379 8 9 -0.0747 1.9407 -1.1394 9 7 1.8868 -1.1671 0.0057 10 6 3.3538 -1.3121 0.0129 11 6 3.6112 -2.7094 0.6300 12 6 2.4340 -3.5314 0.0419 13 1 2.6711 -3.8799 -0.9633 14 7 2.1026 -4.6601 0.9151 15 6 2.7596 -5.8295 0.7834 16 8 3.6270 -5.9478 -0.0605 17 6 2.4264 -6.9658 1.6630 18 7 1.4967 -6.8959 2.5858 19 16 1.4101 -8.2700 3.3232 20 7 2.6248 -9.0633 2.4498 21 6 3.0720 -8.1987 1.5742 22 8 4.0611 -8.4696 0.6841 23 6 1.2806 -2.5065 0.0117 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 3.7443 -1.2687 -1.0040 27 1 3.8087 -0.5360 0.6283 28 1 4.5701 -3.1109 0.3021 29 1 3.5565 -2.6721 1.7180 30 1 1.4104 -4.5658 1.5880 31 1 0.6517 -2.6303 0.8933 32 1 0.6866 -2.6432 -0.8920 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). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300032275550.mol2 33 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 13:55:38 Heat of formation + Delta-G solvation = 240.313446 kcal Electronic energy + Delta-G solvation = -30642.369537 eV Core-core repulsion = 24966.759827 eV Total energy + Delta-G solvation = -5675.609710 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 35.94 seconds Orbital eigenvalues (eV) -44.32233 -43.94523 -43.87299 -43.61104 -43.22252 -41.80670 -41.15933 -39.67835 -38.56064 -35.67305 -34.65921 -32.72292 -32.10478 -31.02625 -29.33943 -27.14030 -24.66981 -23.10717 -21.81425 -21.01364 -20.66966 -19.58824 -18.94817 -18.42965 -17.98515 -17.13879 -16.95301 -16.60871 -15.78950 -15.53146 -15.26265 -15.04724 -15.00360 -14.88313 -14.69154 -14.58718 -14.36590 -14.25794 -13.97112 -13.88963 -13.81693 -13.65776 -13.56301 -13.46165 -13.27596 -13.13356 -13.03725 -12.99642 -12.71179 -12.58265 -12.37360 -12.30729 -12.00317 -11.88476 -11.41135 -11.34148 -11.01142 -10.88611 -10.57822 -10.23831 -10.08742 -9.87013 -8.57312 -5.06560 -4.56692 -2.81695 -0.42303 0.75702 0.78301 0.91726 1.31372 1.56314 2.07797 2.43293 2.49732 2.98424 3.10327 3.26006 3.46584 3.85171 3.96474 3.99419 4.13784 4.21501 4.45590 4.55685 4.63263 4.66623 4.73863 5.05073 5.09543 5.41909 5.78578 6.18112 6.30222 6.51278 7.10100 7.20558 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.025683 B = 0.002265 C = 0.002171 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1089.941803 B =12359.228026 C =12894.947602 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.496 6.496 2 C 0.476 3.524 3 C 0.401 3.599 4 F -0.117 7.117 5 F -0.194 7.194 6 F -0.141 7.141 7 F -0.285 7.285 8 F -0.165 7.165 9 N -0.590 5.590 10 C 0.079 3.921 11 C -0.147 4.147 12 C 0.130 3.870 13 H 0.101 0.899 14 N -0.699 5.699 15 C 0.611 3.389 16 O -0.543 6.543 17 C -0.083 4.083 18 N -0.473 5.473 19 S 0.509 5.491 20 N -0.644 5.644 21 C 0.355 3.645 22 O -0.729 6.729 23 C 0.114 3.886 24 H 0.241 0.759 25 H 0.253 0.747 26 H 0.126 0.874 27 H 0.141 0.859 28 H 0.093 0.907 29 H 0.087 0.913 30 H 0.414 0.586 31 H 0.084 0.916 32 H 0.090 0.910 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.466 21.188 -0.834 21.209 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 -0.372 6.372 2 C 0.262 3.738 3 C 0.359 3.641 4 F -0.117 7.117 5 F -0.193 7.193 6 F -0.141 7.141 7 F -0.283 7.283 8 F -0.164 7.164 9 N -0.325 5.325 10 C -0.040 4.040 11 C -0.186 4.186 12 C 0.025 3.975 13 H 0.119 0.881 14 N -0.353 5.353 15 C 0.393 3.607 16 O -0.418 6.418 17 C -0.272 4.272 18 N -0.322 5.322 19 S 0.548 5.452 20 N -0.518 5.518 21 C 0.139 3.861 22 O -0.642 6.642 23 C -0.009 4.009 24 H 0.258 0.742 25 H 0.269 0.731 26 H 0.144 0.856 27 H 0.159 0.841 28 H 0.112 0.888 29 H 0.106 0.894 30 H 0.252 0.748 31 H 0.102 0.898 32 H 0.108 0.892 Dipole moment (debyes) X Y Z Total from point charges -0.290 20.334 -0.352 20.339 hybrid contribution -0.110 0.497 -0.847 0.988 sum -0.400 20.831 -1.199 20.869 Atomic orbital electron populations 1.91071 1.14574 1.82996 1.48605 1.20296 0.88885 0.84863 0.79746 1.32334 0.60261 0.54349 1.17184 1.99966 1.92167 1.33376 1.86184 1.99905 1.97180 1.32384 1.89800 1.99945 1.72221 1.76057 1.65840 1.99930 1.99876 1.89873 1.38644 1.99929 1.73359 1.44913 1.98191 1.48234 1.09895 1.02977 1.71402 1.23253 0.76197 0.98931 1.05658 1.23264 0.98993 0.94184 1.02114 1.22047 0.94927 0.84836 0.95657 0.88110 1.45548 1.40667 1.10322 1.38779 1.16761 0.81041 0.81350 0.81548 1.90786 1.32706 1.82773 1.35577 1.22622 1.01910 0.99544 1.03164 1.71971 1.19588 1.29805 1.10849 1.81073 1.33316 0.93826 1.36940 1.77106 1.22552 1.30427 1.21685 1.21193 0.89722 0.86997 0.88204 1.93852 1.37076 1.87730 1.45496 1.22097 0.95059 0.79252 1.04462 0.74216 0.73050 0.85622 0.84125 0.88828 0.89403 0.74815 0.89788 0.89193 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 926. 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 -0.50 -11.07 12.79 -3.04 -0.04 -11.11 16 2 C 0.48 4.22 7.17 87.66 0.63 4.85 16 3 C 0.40 0.24 4.48 71.24 0.32 0.56 16 4 F -0.12 -3.92 16.66 44.97 0.75 -3.17 16 5 F -0.19 -5.60 13.70 44.97 0.62 -4.99 16 6 F -0.14 -2.68 15.88 44.97 0.71 -1.96 16 7 F -0.28 -6.54 15.87 44.97 0.71 -5.83 16 8 F -0.17 -4.38 13.72 44.97 0.62 -3.77 16 9 N -0.59 -3.10 3.33 -811.82 -2.70 -5.80 16 10 C 0.08 -0.15 6.69 86.85 0.58 0.43 16 11 C -0.15 -1.44 6.76 31.98 0.22 -1.22 16 12 C 0.13 2.24 3.24 46.18 0.15 2.39 16 13 H 0.10 2.03 7.69 -2.39 -0.02 2.01 16 14 N -0.70 -18.85 5.20 -440.11 -2.29 -21.14 16 15 C 0.61 25.79 7.80 86.69 0.68 26.47 16 16 O -0.54 -27.24 15.45 13.47 0.21 -27.03 16 17 C -0.08 -4.04 6.69 41.98 0.28 -3.76 16 18 N -0.47 -18.99 10.83 -77.89 -0.84 -19.83 16 19 S 0.51 20.02 24.20 -56.49 -1.37 18.66 16 20 N -0.64 -35.38 12.18 -177.22 -2.16 -37.54 16 21 C 0.36 21.46 8.19 85.12 0.70 22.15 16 22 O -0.73 -52.79 17.64 -73.71 -1.30 -54.09 16 23 C 0.11 1.38 6.61 86.73 0.57 1.96 16 24 H 0.24 -2.61 7.34 -2.38 -0.02 -2.63 16 25 H 0.25 -3.27 7.65 -2.39 -0.02 -3.28 16 26 H 0.13 -0.82 8.14 -2.38 -0.02 -0.84 16 27 H 0.14 -1.68 7.47 -2.39 -0.02 -1.69 16 28 H 0.09 1.21 8.14 -2.38 -0.02 1.19 16 29 H 0.09 0.92 8.14 -2.39 -0.02 0.90 16 30 H 0.41 9.86 7.80 -92.71 -0.72 9.14 16 31 H 0.08 1.15 7.69 -2.39 -0.02 1.13 16 32 H 0.09 1.18 8.14 -2.39 -0.02 1.16 16 Total: -1.00 -112.86 313.28 -3.85 -116.70 By element: Atomic # 1 Polarization: 7.98 SS G_CDS: -0.89 Total: 7.09 kcal Atomic # 6 Polarization: 49.70 SS G_CDS: 4.12 Total: 53.82 kcal Atomic # 7 Polarization: -76.32 SS G_CDS: -7.99 Total: -84.31 kcal Atomic # 8 Polarization: -91.10 SS G_CDS: -1.13 Total: -92.23 kcal Atomic # 9 Polarization: -23.13 SS G_CDS: 3.41 Total: -19.72 kcal Atomic # 16 Polarization: 20.02 SS G_CDS: -1.37 Total: 18.66 kcal Total: -112.86 -3.85 -116.70 kcal The number of atoms in the molecule is 32 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. REAL300032275550.mol2 33 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 357.018 kcal (2) G-P(sol) polarization free energy of solvation -112.857 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 244.161 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.848 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.705 kcal (6) G-S(sol) free energy of system = (1) + (5) 240.313 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.94 seconds