Wall clock time and date at job start Mon Jan 13 2020 19:31:29 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 1.21926 * 1 3 3 O 1.21925 * 119.99868 * 2 1 4 4 C 1.50697 * 119.99890 * 179.71439 * 2 1 3 5 5 C 1.52996 * 109.47183 * 359.72769 * 4 2 1 6 6 H 1.09011 * 109.87395 * 52.12434 * 5 4 2 7 7 C 1.54323 * 109.88511 * 291.10922 * 5 4 2 8 8 C 1.55155 * 102.94080 * 218.38947 * 7 5 4 9 9 C 1.54910 * 101.58312 * 35.49851 * 8 7 5 10 10 N 1.47018 * 109.88329 * 173.13427 * 5 4 2 11 11 S 1.65600 * 125.82731 * 298.40975 * 10 5 4 12 12 O 1.42101 * 106.40002 * 18.44626 * 11 10 5 13 13 O 1.42097 * 106.40465 * 151.37163 * 11 10 5 14 14 C 1.76206 * 107.21466 * 264.91025 * 11 10 5 15 15 C 1.38211 * 120.00208 * 270.26993 * 14 11 10 16 16 C 1.38260 * 120.00069 * 179.97438 * 15 14 11 17 17 C 1.38212 * 119.99738 * 359.97438 * 16 15 14 18 18 C 1.38252 * 120.00281 * 359.96833 * 17 16 15 19 Xx 1.81001 * 120.00087 * 179.97438 * 18 17 16 20 19 F 8.27910 * 68.78977 * 241.60896 * 2 1 3 21 20 F 1.60999 * 89.99948 * 315.00246 * 19 18 17 22 21 F 1.60997 * 90.00198 * 135.00561 * 19 18 17 23 22 F 1.60994 * 90.00218 * 45.00323 * 19 18 17 24 23 F 1.61003 * 89.99929 * 225.00401 * 19 18 17 25 24 C 1.38211 * 120.00129 * 359.82192 * 18 17 16 26 25 H 1.09004 * 109.46797 * 119.73017 * 4 2 1 27 26 H 1.08997 * 109.47133 * 239.72882 * 4 2 1 28 27 H 1.09004 * 110.71494 * 336.75303 * 7 5 4 29 28 H 1.08998 * 110.72209 * 100.02106 * 7 5 4 30 29 H 1.09002 * 111.00468 * 153.57376 * 8 7 5 31 30 H 1.08996 * 111.00681 * 277.42354 * 8 7 5 32 31 H 1.09005 * 110.36377 * 81.83127 * 9 8 7 33 32 H 1.08998 * 110.36694 * 204.14889 * 9 8 7 34 33 H 1.07994 * 119.99989 * 359.97438 * 15 14 11 35 34 H 1.07995 * 119.99749 * 179.97438 * 16 15 14 36 35 H 1.08004 * 119.99985 * 179.97438 * 17 16 15 37 36 H 1.08008 * 120.00200 * 179.97438 * 25 18 17 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0065 5 6 0.9785 -2.4679 0.0192 6 1 0.2560 -2.3465 -0.7880 7 6 0.2457 -2.5172 1.3764 8 6 0.1325 -4.0394 1.6550 9 6 1.4660 -4.5634 1.0660 10 7 1.6962 -3.7411 -0.1397 11 16 2.6115 -4.1813 -1.4477 12 8 2.9192 -2.9814 -2.1441 13 8 3.6041 -5.0739 -0.9608 14 6 1.5750 -5.1245 -2.5158 15 6 1.4921 -6.4958 -2.3645 16 6 0.6784 -7.2358 -3.2022 17 6 -0.0526 -6.6042 -4.1907 18 6 0.0294 -5.2323 -4.3413 19 9 -1.7760 -3.6699 -6.7899 20 9 -0.4849 -5.5408 -6.6883 21 9 -1.3695 -3.2696 -4.5842 22 9 -2.2204 -5.2777 -5.2382 23 9 0.3660 -3.5327 -6.0343 24 6 0.8395 -4.4920 -3.5011 25 1 2.5957 -1.3693 -0.8856 26 1 2.6030 -1.3563 0.8943 27 1 0.8350 -2.0262 2.1508 28 1 -0.7429 -2.0650 1.2977 29 1 0.0736 -4.2373 2.7253 30 1 -0.7215 -4.4698 1.1321 31 1 2.2768 -4.4254 1.7814 32 1 1.3735 -5.6150 0.7945 33 1 2.0629 -6.9893 -1.5919 34 1 0.6140 -8.3074 -3.0842 35 1 -0.6879 -7.1823 -4.8454 36 1 0.9039 -3.4204 -3.6190 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 REAL300008115432.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 19:31:29 Heat of formation + Delta-G solvation = 217.058875 kcal Electronic energy + Delta-G solvation = -34523.398309 eV Core-core repulsion = 28724.375746 eV Total energy + Delta-G solvation = -5799.022563 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 8.76 seconds Orbital eigenvalues (eV) -43.77888 -41.60899 -40.66593 -40.64970 -40.12731 -40.06834 -40.05673 -40.00820 -39.07033 -38.88858 -37.64483 -34.06443 -32.83789 -32.67467 -31.93078 -28.50890 -24.73312 -24.06572 -23.68451 -23.08928 -22.54180 -20.68403 -19.71425 -19.43225 -19.17446 -18.79087 -18.65756 -17.53459 -17.41641 -16.71954 -16.25914 -15.91682 -15.64778 -15.35263 -15.10732 -14.53415 -14.26723 -14.14387 -14.00133 -13.93347 -13.83564 -13.70930 -13.60714 -13.55814 -13.23203 -12.58314 -12.40477 -12.28648 -12.10719 -12.05340 -11.76564 -11.28014 -11.01587 -10.96148 -10.78172 -10.70421 -10.62944 -10.46579 -10.31560 -10.06200 -9.98740 -9.70282 -9.62014 -9.24992 -8.64137 -8.52698 -6.14516 -2.79808 -1.65478 -1.01990 -0.70683 -0.28988 -0.06640 0.67058 1.12124 1.63846 1.98638 2.17228 2.37432 2.70715 3.02407 3.25247 3.29506 3.40666 3.55055 3.65259 3.70507 3.86205 3.94834 3.99684 4.07249 4.09261 4.24718 4.37345 4.42881 4.43487 4.54647 4.67542 4.74240 4.87982 5.04781 5.22655 5.33089 5.36376 5.40362 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010705 B = 0.004572 C = 0.003850 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2615.045278 B = 6122.658283 C = 7270.845814 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.215 6.215 2 C 0.530 3.470 3 O -0.227 6.227 4 C -0.006 4.006 5 C 0.095 3.905 6 H 0.138 0.862 7 C -0.136 4.136 8 C -0.132 4.132 9 C 0.068 3.932 10 N -0.837 5.837 11 S 2.721 3.279 12 O -0.941 6.941 13 O -0.882 6.882 14 C -0.659 4.659 15 C -0.017 4.017 16 C -0.076 4.076 17 C -0.106 4.106 18 C 0.392 3.608 19 F -0.284 7.284 20 F -0.596 7.596 21 F -0.587 7.587 22 F -0.586 7.586 23 F -0.590 7.590 24 C -0.056 4.056 25 H 0.200 0.800 26 H 0.262 0.738 27 H 0.158 0.842 28 H 0.110 0.890 29 H 0.142 0.858 30 H 0.072 0.928 31 H 0.179 0.821 32 H 0.141 0.859 33 H 0.243 0.757 34 H 0.222 0.778 35 H 0.121 0.879 36 H 0.141 0.859 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.754 4.157 55.907 60.886 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 -0.106 6.106 2 C 0.344 3.656 3 O -0.122 6.122 4 C -0.054 4.054 5 C -0.015 4.015 6 H 0.155 0.845 7 C -0.174 4.174 8 C -0.170 4.170 9 C -0.052 4.052 10 N -0.689 5.689 11 S 2.809 3.191 12 O -0.931 6.931 13 O -0.872 6.872 14 C -0.741 4.741 15 C -0.035 4.035 16 C -0.094 4.094 17 C -0.125 4.125 18 C 0.381 3.619 19 F -0.284 7.284 20 F -0.594 7.594 21 F -0.585 7.585 22 F -0.584 7.584 23 F -0.586 7.586 24 C -0.076 4.076 25 H 0.216 0.784 26 H 0.278 0.722 27 H 0.176 0.824 28 H 0.128 0.872 29 H 0.160 0.840 30 H 0.091 0.909 31 H 0.195 0.805 32 H 0.159 0.841 33 H 0.260 0.740 34 H 0.239 0.761 35 H 0.139 0.861 36 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges 24.304 5.062 55.624 60.912 hybrid contribution -2.407 0.920 -3.472 4.324 sum 21.897 5.982 52.151 56.877 Atomic orbital electron populations 1.91442 1.11192 1.42058 1.65941 1.22416 0.87266 0.84633 0.71307 1.91489 1.60543 0.94550 1.65657 1.28977 1.02323 0.55543 1.18562 1.23798 0.91731 0.78254 1.07738 0.84502 1.23449 1.03470 1.00331 0.90171 1.23085 0.95809 0.92717 1.05394 1.24046 1.01447 0.96336 0.83348 1.60822 1.58062 1.18358 1.31651 1.02022 0.72115 0.73620 0.71379 1.93624 1.81134 1.46206 1.72164 1.93724 1.49821 1.65073 1.78564 1.31244 1.19370 1.09559 1.13909 1.21939 0.93540 0.89600 0.98396 1.21997 0.93506 1.03578 0.90307 1.22251 0.99745 0.90911 0.99544 1.25136 0.82745 0.84639 0.69361 1.99918 1.98788 1.69972 1.59720 1.99894 1.99595 1.66710 1.93217 1.99895 1.92223 1.95109 1.71237 1.99876 1.90198 1.79460 1.88827 1.99882 1.84732 1.82638 1.91305 1.21020 0.91736 1.02941 0.91863 0.78387 0.72192 0.82429 0.87162 0.84033 0.90939 0.80460 0.84127 0.74031 0.76148 0.86112 0.84086 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 177. 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 -0.22 0.23 15.81 19.04 0.30 0.53 16 2 C 0.53 -4.04 7.84 71.23 0.56 -3.48 16 3 O -0.23 0.78 18.00 19.04 0.34 1.12 16 4 C -0.01 0.10 5.30 29.85 0.16 0.25 16 5 C 0.09 -0.79 2.68 45.34 0.12 -0.67 16 6 H 0.14 -0.02 7.86 -2.38 -0.02 -0.04 16 7 C -0.14 2.18 5.56 31.78 0.18 2.36 16 8 C -0.13 1.95 7.08 31.99 0.23 2.18 16 9 C 0.07 -1.07 7.05 86.79 0.61 -0.46 16 10 N -0.84 5.25 3.41 -483.51 -1.65 3.60 16 11 S 2.72 22.60 5.87 -56.49 -0.33 22.27 16 12 O -0.94 -14.63 14.43 -128.00 -1.85 -16.47 16 13 O -0.88 -4.66 16.95 -128.00 -2.17 -6.83 16 14 C -0.66 -17.58 5.97 22.27 0.13 -17.45 16 15 C -0.02 -0.32 9.52 22.27 0.21 -0.11 16 16 C -0.08 -2.27 10.05 22.27 0.22 -2.04 16 17 C -0.11 -6.07 8.62 22.27 0.19 -5.88 16 18 C 0.39 28.58 4.82 22.27 0.11 28.68 16 19 F -0.28 -33.49 16.66 44.97 0.75 -32.74 16 20 F -0.60 -66.00 15.31 44.97 0.69 -65.31 16 21 F -0.59 -60.65 15.31 44.97 0.69 -59.96 16 22 F -0.59 -63.32 15.32 44.97 0.69 -62.63 16 23 F -0.59 -63.54 15.31 44.97 0.69 -62.85 16 24 C -0.06 -2.96 8.10 22.27 0.18 -2.78 16 25 H 0.20 -2.14 5.59 -2.38 -0.01 -2.16 16 26 H 0.26 -8.19 7.98 -2.39 -0.02 -8.21 16 27 H 0.16 -4.22 7.74 -2.38 -0.02 -4.24 16 28 H 0.11 -1.33 7.77 -2.39 -0.02 -1.35 16 29 H 0.14 -2.85 8.14 -2.39 -0.02 -2.86 16 30 H 0.07 -0.55 8.14 -2.39 -0.02 -0.57 16 31 H 0.18 -4.51 8.14 -2.38 -0.02 -4.53 16 32 H 0.14 -2.37 8.14 -2.39 -0.02 -2.39 16 33 H 0.24 0.26 7.62 -2.91 -0.02 0.24 16 34 H 0.22 3.53 8.06 -2.91 -0.02 3.50 16 35 H 0.12 8.04 7.40 -2.91 -0.02 8.02 16 36 H 0.14 8.17 6.96 -2.91 -0.02 8.15 16 Total: -1.00 -285.91 334.50 0.80 -285.11 By element: Atomic # 1 Polarization: -6.18 SS G_CDS: -0.25 Total: -6.44 kcal Atomic # 6 Polarization: -2.29 SS G_CDS: 2.90 Total: 0.61 kcal Atomic # 7 Polarization: 5.25 SS G_CDS: -1.65 Total: 3.60 kcal Atomic # 8 Polarization: -18.28 SS G_CDS: -3.37 Total: -21.65 kcal Atomic # 9 Polarization: -287.00 SS G_CDS: 3.50 Total: -283.50 kcal Atomic # 16 Polarization: 22.60 SS G_CDS: -0.33 Total: 22.27 kcal Total: -285.91 0.80 -285.11 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. REAL300008115432.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 502.165 kcal (2) G-P(sol) polarization free energy of solvation -285.906 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 216.259 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.800 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -285.107 kcal (6) G-S(sol) free energy of system = (1) + (5) 217.059 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.76 seconds