Wall clock time and date at job start Mon Jan 13 2020 18:50:41 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 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 N 1.46496 * 109.47487 * 299.99762 * 4 2 1 6 6 S 1.65603 * 120.00029 * 165.00068 * 5 4 2 7 7 O 1.42100 * 106.40218 * 178.53988 * 6 5 4 8 8 O 1.42098 * 106.40402 * 311.46308 * 6 5 4 9 9 C 1.76198 * 107.21808 * 65.00385 * 6 5 4 10 10 C 1.38214 * 120.00123 * 270.27614 * 9 6 5 11 11 C 1.38248 * 120.00263 * 180.02562 * 10 9 6 12 12 C 1.38216 * 120.00070 * 359.96868 * 11 10 9 13 13 C 1.38252 * 119.99900 * 359.97438 * 12 11 10 14 Xx 1.81001 * 119.99983 * 179.97438 * 13 12 11 15 14 F 9.20970 * 126.73184 * 72.40805 * 2 1 3 16 15 F 1.61004 * 90.00161 * 315.00059 * 14 13 12 17 16 F 1.61000 * 90.00016 * 134.99789 * 14 13 12 18 17 F 1.61003 * 89.99911 * 45.00034 * 14 13 12 19 18 F 1.61003 * 90.00089 * 225.00034 * 14 13 12 20 19 C 1.38209 * 119.99880 * 359.81283 * 13 12 11 21 20 C 1.52997 * 109.47127 * 239.99836 * 2 1 3 22 21 C 1.50699 * 109.47078 * 60.00337 * 21 2 1 23 22 O 1.21929 * 120.00099 * 0.02562 * 22 21 2 24 23 O 1.21922 * 120.00272 * 180.02562 * 22 21 2 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 29 28 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 30 29 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 31 30 H 1.09001 * 109.47362 * 60.00551 * 4 2 1 32 31 H 1.09002 * 109.46716 * 179.97438 * 4 2 1 33 32 H 0.97000 * 120.00155 * 345.00389 * 5 4 2 34 33 H 1.08007 * 119.99872 * 359.96970 * 10 9 6 35 34 H 1.08007 * 120.00230 * 179.97438 * 11 10 9 36 35 H 1.07999 * 120.00105 * 179.97438 * 12 11 10 37 36 H 1.08007 * 120.00082 * 180.02562 * 20 13 12 38 37 H 1.09002 * 109.47153 * 180.02562 * 21 2 1 39 38 H 1.08996 * 109.46952 * 300.00302 * 21 2 1 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0399 -0.7212 1.2493 5 7 1.5516 -0.0306 2.4454 6 16 1.6255 -0.7782 3.9213 7 8 1.1155 0.1510 4.8677 8 8 1.0838 -2.0792 3.7397 9 6 3.3300 -0.9987 4.3095 10 6 3.9849 -2.1507 3.9166 11 6 5.3221 -2.3240 4.2216 12 6 6.0044 -1.3449 4.9190 13 6 5.3497 -0.1921 5.3110 14 9 7.0381 2.2308 7.0359 15 9 6.9004 -0.0392 7.1658 16 9 5.5856 2.2187 5.2838 17 9 7.4793 0.9573 5.2020 18 9 5.0066 1.2222 7.2476 19 6 4.0140 -0.0169 5.0022 20 6 2.0401 -0.7213 -1.2492 21 6 1.5378 -0.0109 -2.4797 22 8 0.8372 0.9808 -2.3678 23 8 1.8319 -0.4276 -3.5870 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6767 1.9563 0.8900 28 1 3.1301 1.4425 0.0005 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 -1.7489 1.2493 31 1 3.1300 -0.7217 1.2491 32 1 1.1850 0.8645 2.3730 33 1 3.4516 -2.9160 3.3720 34 1 5.8337 -3.2244 3.9149 35 1 7.0489 -1.4805 5.1576 36 1 3.5026 0.8839 5.3081 37 1 3.1301 -0.7217 -1.2490 38 1 1.6767 -1.7489 -1.2492 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300008011697.mol2 39 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 18:50:41 Heat of formation + Delta-G solvation = 163.750366 kcal Electronic energy + Delta-G solvation = -34263.916438 eV Core-core repulsion = 28435.270766 eV Total energy + Delta-G solvation = -5828.645672 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 8.57 seconds Orbital eigenvalues (eV) -44.69172 -44.47115 -43.89822 -43.79790 -43.68659 -41.14122 -40.29129 -38.60903 -38.08069 -37.17702 -34.93252 -33.85810 -33.29168 -32.61803 -28.60623 -27.97443 -26.81247 -25.13130 -24.14180 -20.89877 -20.73496 -19.49340 -19.23449 -18.55388 -17.72584 -17.62425 -17.02392 -16.33915 -16.02374 -15.75064 -15.70400 -15.53143 -15.42506 -15.34137 -15.32724 -15.11267 -14.93948 -14.52360 -14.40732 -14.37534 -14.17591 -14.14013 -13.98633 -13.97463 -13.70135 -13.61020 -13.52095 -13.47920 -13.37867 -13.27408 -13.23931 -13.13880 -12.58707 -12.57373 -12.44446 -12.24414 -12.18407 -11.74856 -11.53307 -11.46673 -11.39539 -11.18052 -10.97125 -10.50710 -10.02517 -9.92252 -9.25780 -5.33998 -4.93577 -3.25970 -1.22359 -0.90917 -0.82042 1.45019 1.82852 2.41965 2.51773 2.70083 3.13111 3.22434 3.23560 3.38186 3.59709 3.78464 4.02079 4.06379 4.08948 4.13336 4.34421 4.43014 4.51849 4.64412 4.73336 4.74225 4.89919 4.91755 4.99419 5.02224 5.06055 5.30816 5.31992 5.40738 5.78138 5.89735 5.92924 8.25783 8.53612 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.013174 B = 0.003132 C = 0.002939 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2124.913857 B = 8937.828725 C = 9525.010173 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.042 4.042 3 C -0.149 4.149 4 C 0.121 3.879 5 N -1.103 6.103 6 S 2.717 3.283 7 O -0.974 6.974 8 O -0.945 6.945 9 C -0.630 4.630 10 C 0.005 3.995 11 C -0.040 4.040 12 C -0.055 4.055 13 C 0.331 3.669 14 F -0.061 7.061 15 F -0.243 7.243 16 F -0.228 7.228 17 F -0.112 7.112 18 F -0.213 7.213 19 C -0.029 4.029 20 C -0.159 4.159 21 C 0.465 3.535 22 O -0.707 6.707 23 O -0.763 6.763 24 H 0.049 0.951 25 H 0.049 0.951 26 H 0.064 0.936 27 H 0.065 0.935 28 H 0.052 0.948 29 H 0.049 0.951 30 H 0.102 0.898 31 H 0.099 0.901 32 H 0.427 0.573 33 H 0.219 0.781 34 H 0.247 0.753 35 H 0.207 0.793 36 H 0.179 0.821 37 H 0.081 0.919 38 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.437 -11.929 20.016 25.140 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 -0.207 4.207 2 C -0.044 4.044 3 C -0.207 4.207 4 C -0.004 4.004 5 N -0.867 5.867 6 S 2.802 3.198 7 O -0.964 6.964 8 O -0.935 6.935 9 C -0.714 4.714 10 C -0.013 4.013 11 C -0.057 4.057 12 C -0.073 4.073 13 C 0.325 3.675 14 F -0.061 7.061 15 F -0.242 7.242 16 F -0.226 7.226 17 F -0.112 7.112 18 F -0.212 7.212 19 C -0.048 4.048 20 C -0.199 4.199 21 C 0.306 3.694 22 O -0.624 6.624 23 O -0.684 6.684 24 H 0.068 0.932 25 H 0.068 0.932 26 H 0.083 0.917 27 H 0.084 0.916 28 H 0.071 0.929 29 H 0.068 0.932 30 H 0.120 0.880 31 H 0.117 0.883 32 H 0.265 0.735 33 H 0.235 0.765 34 H 0.263 0.737 35 H 0.223 0.777 36 H 0.196 0.804 37 H 0.099 0.901 38 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 8.673 -12.185 20.228 25.157 hybrid contribution 1.193 2.079 0.511 2.450 sum 9.866 -10.107 20.739 25.091 Atomic orbital electron populations 1.22026 0.95218 1.01266 1.02238 1.20256 0.95994 0.95627 0.92496 1.22021 1.00110 0.96232 1.02293 1.21660 1.00146 0.96495 0.82117 1.55381 1.77948 1.31364 1.22013 1.01489 0.72924 0.73362 0.72013 1.93627 1.77670 1.64205 1.60878 1.93641 1.74426 1.39708 1.85708 1.31726 1.26822 1.00755 1.12056 1.22322 0.95347 0.93747 0.89901 1.22459 0.92654 0.97345 0.93278 1.22793 1.06218 0.84894 0.93360 1.27313 0.82315 0.67342 0.90562 1.99964 1.41515 1.65170 1.99439 1.99928 1.90486 1.71937 1.61816 1.99932 1.41177 1.81783 1.99756 1.99950 1.81217 1.57046 1.72946 1.99914 1.45122 1.78360 1.97775 1.21301 0.89346 1.01114 0.93048 1.22267 1.01573 1.00349 0.95683 1.19335 0.79007 0.83070 0.88012 1.90460 1.47726 1.33801 1.90424 1.90591 1.69731 1.74883 1.33156 0.93160 0.93198 0.91732 0.91589 0.92869 0.93202 0.88000 0.88275 0.73496 0.76477 0.73705 0.77673 0.80376 0.90078 0.90298 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 165. 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 -0.15 -5.27 8.01 71.98 0.58 -4.69 16 2 C -0.04 -1.34 0.53 -52.18 -0.03 -1.37 16 3 C -0.15 -5.05 8.00 71.98 0.58 -4.47 16 4 C 0.12 2.24 5.11 86.38 0.44 2.68 16 5 N -1.10 -18.23 5.33 -187.50 -1.00 -19.22 16 6 S 2.72 41.31 5.74 -56.49 -0.32 40.99 16 7 O -0.97 -21.82 17.28 -128.00 -2.21 -24.03 16 8 O -0.94 -16.69 16.76 -128.00 -2.15 -18.84 16 9 C -0.63 -5.96 5.95 22.27 0.13 -5.83 16 10 C 0.00 0.00 9.52 22.27 0.21 0.22 16 11 C -0.04 0.13 10.05 22.27 0.22 0.36 16 12 C -0.06 -0.27 8.62 22.27 0.19 -0.08 16 13 C 0.33 5.21 4.82 22.27 0.11 5.32 16 14 F -0.06 -2.13 16.66 44.97 0.75 -1.38 16 15 F -0.24 -6.81 15.32 44.97 0.69 -6.12 16 16 F -0.23 -7.27 15.30 44.97 0.69 -6.59 16 17 F -0.11 -2.92 15.31 44.97 0.69 -2.23 16 18 F -0.21 -6.93 15.32 44.97 0.69 -6.24 16 19 C -0.03 -0.44 8.10 22.27 0.18 -0.26 16 20 C -0.16 -6.48 4.85 29.85 0.14 -6.33 16 21 C 0.47 27.97 7.46 71.24 0.53 28.50 16 22 O -0.71 -45.10 12.24 19.03 0.23 -44.86 16 23 O -0.76 -53.29 18.00 19.05 0.34 -52.95 16 24 H 0.05 2.31 5.50 -2.39 -0.01 2.30 16 25 H 0.05 1.60 8.14 -2.39 -0.02 1.58 16 26 H 0.06 1.84 7.20 -2.39 -0.02 1.82 16 27 H 0.07 1.77 6.60 -2.39 -0.02 1.75 16 28 H 0.05 1.60 8.14 -2.39 -0.02 1.58 16 29 H 0.05 2.26 5.50 -2.39 -0.01 2.25 16 30 H 0.10 1.53 7.75 -2.39 -0.02 1.51 16 31 H 0.10 1.16 8.14 -2.39 -0.02 1.14 16 32 H 0.43 7.23 6.47 -96.75 -0.63 6.60 16 33 H 0.22 -1.10 7.62 -2.91 -0.02 -1.12 16 34 H 0.25 -3.44 8.06 -2.91 -0.02 -3.46 16 35 H 0.21 0.34 7.40 -2.91 -0.02 0.32 16 36 H 0.18 3.20 6.96 -2.91 -0.02 3.18 16 37 H 0.08 2.94 8.14 -2.39 -0.02 2.92 16 38 H 0.08 2.92 8.14 -2.39 -0.02 2.90 16 Total: -1.00 -102.96 344.05 0.80 -102.16 By element: Atomic # 1 Polarization: 26.16 SS G_CDS: -0.89 Total: 25.27 kcal Atomic # 6 Polarization: 10.75 SS G_CDS: 3.29 Total: 14.04 kcal Atomic # 7 Polarization: -18.23 SS G_CDS: -1.00 Total: -19.22 kcal Atomic # 8 Polarization: -136.90 SS G_CDS: -3.78 Total: -140.69 kcal Atomic # 9 Polarization: -26.06 SS G_CDS: 3.50 Total: -22.56 kcal Atomic # 16 Polarization: 41.31 SS G_CDS: -0.32 Total: 40.99 kcal Total: -102.96 0.80 -102.16 kcal The number of atoms in the molecule is 38 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. REAL300008011697.mol2 39 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 265.912 kcal (2) G-P(sol) polarization free energy of solvation -102.962 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 162.950 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.801 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -102.162 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.750 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.57 seconds