Wall clock time and date at job start Mon Jan 13 2020 19:13:04 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.31004 * 1 3 3 C 1.50694 * 120.00046 * 2 1 4 4 C 1.53004 * 109.46915 * 124.99991 * 3 2 1 5 5 C 1.53009 * 109.46775 * 179.97438 * 4 3 2 6 6 N 1.46503 * 109.47072 * 65.00013 * 5 4 3 7 7 S 1.65596 * 119.99894 * 214.99668 * 6 5 4 8 8 O 1.42099 * 106.40261 * 178.54248 * 7 6 5 9 9 O 1.42099 * 106.40270 * 311.46180 * 7 6 5 10 10 C 1.76198 * 107.21702 * 65.00279 * 7 6 5 11 11 C 1.38244 * 119.99974 * 270.27102 * 10 7 6 12 12 C 1.38231 * 119.99878 * 179.97438 * 11 10 7 13 13 C 1.38237 * 119.99984 * 359.97438 * 12 11 10 14 Xx 1.81007 * 119.99910 * 179.97438 * 13 12 11 15 14 F 8.25987 * 96.42601 * 299.63793 * 2 1 3 16 15 F 1.60999 * 89.99909 * 134.99788 * 14 13 12 17 16 F 1.61002 * 90.00106 * 315.00282 * 14 13 12 18 17 F 1.60995 * 90.00123 * 225.00027 * 14 13 12 19 18 F 1.61010 * 89.99543 * 44.99998 * 14 13 12 20 19 C 1.38226 * 120.00267 * 359.95658 * 13 12 11 21 20 C 1.38229 * 120.00131 * 90.00003 * 10 7 6 22 21 C 1.50698 * 109.46872 * 185.00065 * 5 4 3 23 22 O 1.21921 * 119.99987 * 69.99953 * 22 5 4 24 23 O 1.21916 * 120.00181 * 249.99947 * 22 5 4 25 24 H 1.08005 * 119.99846 * 0.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 179.72892 * 1 2 3 27 26 H 1.08000 * 119.99390 * 179.97438 * 2 1 3 28 27 H 1.08999 * 109.47261 * 245.00047 * 3 2 1 29 28 H 1.08997 * 109.47273 * 4.99972 * 3 2 1 30 29 H 1.08998 * 109.47237 * 299.99538 * 4 3 2 31 30 H 1.08998 * 109.46722 * 60.00211 * 4 3 2 32 31 H 1.08996 * 109.46883 * 304.99931 * 5 4 3 33 32 H 0.97001 * 119.99691 * 35.00149 * 6 5 4 34 33 H 1.07993 * 119.99856 * 359.97438 * 11 10 7 35 34 H 1.08003 * 120.00049 * 179.97438 * 12 11 10 36 35 H 1.08004 * 120.00508 * 180.02562 * 20 13 12 37 36 H 1.08001 * 120.00093 * 0.20248 * 21 10 7 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3050 0.0000 4 6 3.0351 1.3330 1.1817 5 6 3.8006 2.6578 1.1813 6 7 2.8671 3.7612 1.4208 7 16 3.1039 5.2221 0.6779 8 8 2.0269 6.0567 1.0813 9 8 4.4686 5.5605 0.8838 10 6 2.9113 4.9636 -1.0543 11 6 4.0043 4.6190 -1.8275 12 6 3.8530 4.4157 -3.1864 13 6 2.6088 4.5565 -3.7721 14 9 2.2345 4.0590 -7.1341 15 9 1.0863 3.4188 -5.2742 16 9 3.7356 5.1629 -5.8291 17 9 1.5129 5.6235 -5.6506 18 9 3.3090 2.9583 -5.4525 19 6 1.5157 4.8996 -2.9988 20 6 1.6663 5.0999 -1.6393 21 6 4.8426 2.6361 2.2697 22 8 5.8189 1.9134 2.1646 23 8 4.7095 3.3412 3.2553 24 1 -0.5400 0.9354 -0.0004 25 1 -0.5400 -0.9352 -0.0044 26 1 1.8499 -0.9354 0.0004 27 1 2.6213 1.4026 -0.9314 28 1 1.3586 2.1316 0.0896 29 1 2.4773 1.2355 2.1130 30 1 3.7399 0.5064 1.0920 31 1 4.2866 2.7962 0.2156 32 1 2.1104 3.6360 2.0146 33 1 4.9762 4.5087 -1.3699 34 1 4.7070 4.1469 -3.7906 35 1 0.5435 5.0092 -3.4563 36 1 0.8122 5.3680 -1.0351 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300008053094.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:13:04 Heat of formation + Delta-G solvation = 221.027531 kcal Electronic energy + Delta-G solvation = -34005.795654 eV Core-core repulsion = 28206.945184 eV Total energy + Delta-G solvation = -5798.850469 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 8.63 seconds Orbital eigenvalues (eV) -43.51893 -43.47910 -42.85602 -42.60631 -42.52543 -40.38688 -38.08136 -37.16155 -35.81979 -35.76519 -33.97286 -32.40558 -32.35010 -32.02709 -30.17964 -25.96468 -24.00623 -23.66918 -21.79131 -19.87527 -19.84374 -18.66722 -18.17556 -17.31276 -16.69505 -15.91434 -15.75881 -15.45701 -15.26565 -14.80378 -14.65335 -14.53197 -14.30360 -14.23105 -13.93403 -13.90576 -13.57033 -13.37694 -13.34556 -13.27821 -13.00840 -12.79771 -12.71726 -12.62265 -12.55517 -12.45213 -12.30713 -12.12493 -12.06837 -12.02921 -11.91289 -11.62037 -11.46015 -11.40862 -11.23960 -11.10712 -10.70253 -10.53616 -10.50426 -10.28838 -10.02043 -9.85209 -9.32282 -7.77145 -7.63453 -7.06924 -4.15406 -3.80711 -2.53264 -0.53384 0.01526 0.30311 2.14929 2.29852 3.10690 3.28379 3.48881 3.65841 3.74054 4.06371 4.49565 4.54372 4.63504 4.74190 4.85214 4.87553 5.03242 5.14720 5.16617 5.38680 5.40455 5.51254 5.69353 5.80232 5.84481 5.96690 6.16618 6.40789 6.54302 6.60423 6.66626 6.80318 7.31369 10.40842 10.76694 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011081 B = 0.004013 C = 0.003553 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2526.241676 B = 6975.089769 C = 7878.420318 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.205 4.205 2 C -0.143 4.143 3 C -0.099 4.099 4 C -0.104 4.104 5 C 0.081 3.919 6 N -1.072 6.072 7 S 2.691 3.309 8 O -0.955 6.955 9 O -0.921 6.921 10 C -0.672 4.672 11 C 0.034 3.966 12 C -0.128 4.128 13 C 0.409 3.591 14 F -0.010 7.010 15 F -0.227 7.227 16 F -0.236 7.236 17 F -0.183 7.183 18 F -0.117 7.117 19 C -0.132 4.132 20 C 0.033 3.967 21 C 0.490 3.510 22 O -0.692 6.692 23 O -0.675 6.675 24 H 0.094 0.906 25 H 0.093 0.907 26 H 0.108 0.892 27 H 0.068 0.932 28 H 0.065 0.935 29 H 0.069 0.931 30 H 0.084 0.916 31 H 0.075 0.925 32 H 0.419 0.581 33 H 0.195 0.805 34 H 0.187 0.813 35 H 0.187 0.813 36 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.385 1.748 -10.595 14.939 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 -0.242 4.242 2 C -0.161 4.161 3 C -0.136 4.136 4 C -0.143 4.143 5 C -0.028 4.028 6 N -0.836 5.836 7 S 2.771 3.229 8 O -0.945 6.945 9 O -0.911 6.911 10 C -0.751 4.751 11 C 0.016 3.984 12 C -0.147 4.147 13 C 0.401 3.599 14 F -0.009 7.009 15 F -0.224 7.224 16 F -0.233 7.233 17 F -0.182 7.182 18 F -0.116 7.116 19 C -0.150 4.150 20 C 0.014 3.986 21 C 0.322 3.678 22 O -0.608 6.608 23 O -0.589 6.589 24 H 0.112 0.888 25 H 0.112 0.888 26 H 0.126 0.874 27 H 0.087 0.913 28 H 0.083 0.917 29 H 0.088 0.912 30 H 0.102 0.898 31 H 0.093 0.907 32 H 0.255 0.745 33 H 0.211 0.789 34 H 0.204 0.796 35 H 0.204 0.796 36 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -9.736 2.552 -10.065 14.234 hybrid contribution -0.921 -0.759 -2.216 2.517 sum -10.657 1.794 -12.281 16.359 Atomic orbital electron populations 1.23784 0.95943 1.01526 1.02908 1.23024 0.95965 0.98810 0.98335 1.20908 0.98418 0.95124 0.99187 1.21578 0.97651 0.97271 0.97825 1.22534 0.91995 0.85237 1.03021 1.54974 1.39542 1.30340 1.58739 1.02569 0.74639 0.73257 0.72403 1.93583 1.56042 1.64599 1.80287 1.93685 1.33523 1.81414 1.82429 1.32427 0.99383 1.12077 1.31207 1.21444 1.00389 0.89379 0.87185 1.22044 0.96625 1.02316 0.93667 1.27147 0.94280 1.01280 0.37155 1.99966 1.96326 1.64715 1.39938 1.99927 1.27293 1.96980 1.98171 1.99926 1.91269 1.36112 1.96036 1.99916 1.95639 1.69511 1.53088 1.99955 1.40109 1.74793 1.96728 1.21950 1.01113 1.01320 0.90632 1.21250 0.97522 0.90836 0.88960 1.18308 0.83563 0.81449 0.84488 1.90686 1.35271 1.50773 1.84032 1.90652 1.82397 1.50825 1.34985 0.88783 0.88845 0.87376 0.91341 0.91679 0.91188 0.89770 0.90677 0.74528 0.78851 0.79558 0.79622 0.79293 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 155. 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 -0.20 -2.09 14.32 29.01 0.42 -1.68 16 2 C -0.14 -1.63 9.52 -36.03 -0.34 -1.97 16 3 C -0.10 -1.19 5.54 -27.88 -0.15 -1.34 16 4 C -0.10 -1.67 4.78 -26.72 -0.13 -1.80 16 5 C 0.08 1.56 2.64 -69.08 -0.18 1.37 16 6 N -1.07 -17.16 4.43 -5.88 -0.03 -17.19 16 7 S 2.69 39.39 5.65 -107.50 -0.61 38.79 16 8 O -0.96 -14.42 17.28 -57.17 -0.99 -15.40 16 9 O -0.92 -17.69 17.05 -57.17 -0.97 -18.67 16 10 C -0.67 -6.74 5.82 -39.58 -0.23 -6.97 16 11 C 0.03 0.32 8.89 -39.58 -0.35 -0.03 16 12 C -0.13 -1.16 8.62 -39.58 -0.34 -1.50 16 13 C 0.41 4.34 4.82 -39.59 -0.19 4.15 16 14 F -0.01 -0.16 16.65 2.25 0.04 -0.12 16 15 F -0.23 -3.48 15.31 2.25 0.03 -3.45 16 16 F -0.24 -3.74 15.31 2.25 0.03 -3.70 16 17 F -0.18 -2.82 15.30 2.25 0.03 -2.78 16 18 F -0.12 -1.73 15.32 2.25 0.03 -1.70 16 19 C -0.13 -1.08 8.62 -39.58 -0.34 -1.42 16 20 C 0.03 0.25 9.52 -39.58 -0.38 -0.13 16 21 C 0.49 13.92 7.36 36.00 0.26 14.18 16 22 O -0.69 -22.22 18.00 -20.23 -0.36 -22.58 16 23 O -0.67 -21.49 17.36 -20.22 -0.35 -21.84 16 24 H 0.09 0.88 7.84 -52.48 -0.41 0.46 16 25 H 0.09 0.85 8.06 -52.49 -0.42 0.43 16 26 H 0.11 1.19 8.06 -52.49 -0.42 0.76 16 27 H 0.07 0.76 8.14 -51.93 -0.42 0.34 16 28 H 0.06 0.67 7.40 -51.93 -0.38 0.28 16 29 H 0.07 1.14 8.14 -51.93 -0.42 0.71 16 30 H 0.08 1.45 8.14 -51.93 -0.42 1.03 16 31 H 0.08 1.25 7.21 -51.93 -0.37 0.87 16 32 H 0.42 5.89 8.84 -34.47 -0.30 5.59 16 33 H 0.19 1.66 7.62 -52.49 -0.40 1.26 16 34 H 0.19 1.43 7.40 -52.48 -0.39 1.04 16 35 H 0.19 1.24 7.40 -52.48 -0.39 0.85 16 36 H 0.19 0.91 7.62 -52.49 -0.40 0.51 16 LS Contribution 349.99 15.07 5.27 5.27 Total: -1.00 -41.39 349.99 -4.99 -46.37 By element: Atomic # 1 Polarization: 19.31 SS G_CDS: -5.17 Total: 14.14 kcal Atomic # 6 Polarization: 4.82 SS G_CDS: -1.96 Total: 2.86 kcal Atomic # 7 Polarization: -17.16 SS G_CDS: -0.03 Total: -17.19 kcal Atomic # 8 Polarization: -75.81 SS G_CDS: -2.68 Total: -78.49 kcal Atomic # 9 Polarization: -11.93 SS G_CDS: 0.18 Total: -11.75 kcal Atomic # 16 Polarization: 39.39 SS G_CDS: -0.61 Total: 38.79 kcal Total LS contribution 5.27 Total: 5.27 kcal Total: -41.39 -4.99 -46.37 kcal The number of atoms in the molecule is 36 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. REAL300008053094.mol2 37 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 267.400 kcal (2) G-P(sol) polarization free energy of solvation -41.386 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 226.015 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.987 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.373 kcal (6) G-S(sol) free energy of system = (1) + (5) 221.028 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.63 seconds