Wall clock time and date at job start Thu Jan 16 2020 21:56:55 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 F 1.39909 * 109.47040 * 359.97438 * 4 2 1 6 6 C 1.52997 * 109.47605 * 119.99662 * 4 2 1 7 7 C 1.53001 * 109.47235 * 174.99730 * 6 4 2 8 8 N 1.46506 * 109.47162 * 179.97438 * 7 6 4 9 9 S 1.65595 * 120.00000 * 165.00199 * 8 7 6 10 10 O 1.42100 * 106.40463 * 178.54272 * 9 8 7 11 11 O 1.42104 * 106.40160 * 311.46523 * 9 8 7 12 12 C 1.76198 * 107.21659 * 65.00241 * 9 8 7 13 13 C 1.38234 * 120.00117 * 270.27344 * 12 9 8 14 14 C 1.38240 * 120.00080 * 180.02562 * 13 12 9 15 15 C 1.38231 * 119.99673 * 359.97438 * 14 13 12 16 Xx 1.81008 * 119.99564 * 179.97438 * 15 14 13 17 16 F 9.19832 * 162.13218 * 226.89551 * 5 1 2 18 17 F 1.60999 * 89.99807 * 134.99894 * 16 15 14 19 18 F 1.60997 * 89.99713 * 314.99517 * 16 15 14 20 19 F 1.61008 * 89.99788 * 224.99513 * 16 15 14 21 20 F 1.61000 * 90.00196 * 44.99753 * 16 15 14 22 21 C 1.38238 * 120.00505 * 359.95660 * 15 14 13 23 22 C 1.38231 * 119.99698 * 359.85835 * 22 15 14 24 23 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 25 24 H 1.08997 * 109.47627 * 294.99989 * 6 4 2 26 25 H 1.09003 * 109.47135 * 55.00322 * 6 4 2 27 26 H 1.08995 * 109.47824 * 300.00185 * 7 6 4 28 27 H 1.09003 * 109.46575 * 60.00249 * 7 6 4 29 28 H 0.97002 * 119.99615 * 345.00820 * 8 7 6 30 29 H 1.08003 * 120.00213 * 359.97293 * 13 12 9 31 30 H 1.07996 * 119.99807 * 179.97438 * 14 13 12 32 31 H 1.07997 * 120.00123 * 180.02562 * 22 15 14 33 32 H 1.08000 * 119.99972 * 180.02562 * 23 22 15 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 9 1.0637 -2.3684 0.0117 6 6 2.8524 -1.3920 -1.2427 7 6 3.7100 -2.6572 -1.1753 8 7 4.5518 -2.7408 -2.3715 9 16 5.8365 -3.7851 -2.4085 10 8 6.4211 -3.6566 -3.6973 11 8 6.5590 -3.5753 -1.2029 12 6 5.1832 -5.4190 -2.3191 13 6 4.9877 -6.0189 -1.0891 14 6 4.4756 -7.3010 -1.0189 15 6 4.1586 -7.9830 -2.1788 16 9 2.8912 -11.1548 -2.0053 17 9 2.3745 -9.2774 -3.1835 18 9 4.6031 -10.0465 -0.9904 19 9 4.4864 -10.1243 -3.2630 20 9 2.4911 -9.1997 -0.9109 21 6 4.3527 -7.3826 -3.4087 22 6 4.8612 -6.0991 -3.4787 23 1 2.5994 -1.3585 0.8964 24 1 2.2208 -1.4280 -2.1303 25 1 3.4999 -0.5165 -1.2928 26 1 4.3417 -2.6213 -0.2879 27 1 3.0625 -3.5327 -1.1253 28 1 4.3567 -2.1844 -3.1417 29 1 5.2358 -5.4862 -0.1829 30 1 4.3233 -7.7698 -0.0580 31 1 4.1046 -7.9153 -4.3148 32 1 5.0125 -5.6299 -4.4396 RHF calculation, no. of doubly occupied orbitals= 64 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017816155.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:56:55 Heat of formation + Delta-G solvation = 152.153887 kcal Electronic energy + Delta-G solvation = -31623.903717 eV Core-core repulsion = 25636.376446 eV Total energy + Delta-G solvation = -5987.527271 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 354.042 amu Computer time = 21.16 seconds Orbital eigenvalues (eV) -51.14676 -43.85908 -41.61638 -40.57604 -40.10538 -40.05669 -40.01944 -39.98691 -39.34036 -38.42934 -37.64606 -36.97098 -34.00611 -32.47088 -32.07678 -28.81171 -24.28839 -23.92455 -23.83103 -23.14611 -20.80038 -20.32968 -20.03678 -19.43876 -19.11387 -18.43788 -18.24552 -17.59017 -17.18044 -16.47143 -16.24847 -16.07274 -15.66119 -15.47233 -15.23551 -14.82398 -14.45180 -14.41479 -14.16056 -13.89416 -13.47356 -13.25266 -13.15179 -12.99976 -12.89316 -12.58112 -12.51072 -12.10694 -12.05679 -11.25474 -11.02118 -10.93004 -10.72250 -10.59800 -10.49994 -10.46766 -10.26449 -10.04585 -9.96358 -9.74781 -9.63115 -9.26422 -8.63919 -8.51278 -5.93459 -2.79272 -1.05191 -0.78359 -0.66338 -0.42407 -0.08760 -0.08300 1.57469 1.66892 2.01739 2.23230 2.65312 2.71924 3.05419 3.21415 3.40918 3.45819 3.59490 3.77921 3.81645 4.02011 4.03970 4.28476 4.37681 4.39320 4.50284 4.61212 4.66865 4.71529 4.81058 5.42405 5.52983 6.10134 Molecular weight = 354.04amu Principal moments of inertia in cm(-1) A = 0.012027 B = 0.003238 C = 0.002750 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2327.623668 B = 8644.151763 C =10178.867004 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.172 6.172 2 C 0.517 3.483 3 O -0.152 6.152 4 C 0.271 3.729 5 F -0.046 7.046 6 C -0.186 4.186 7 C 0.089 3.911 8 N -1.086 6.086 9 S 2.761 3.239 10 O -0.965 6.965 11 O -0.944 6.944 12 C -0.710 4.710 13 C 0.041 3.959 14 C -0.181 4.181 15 C 0.469 3.531 16 F -0.282 7.282 17 F -0.593 7.593 18 F -0.594 7.594 19 F -0.598 7.598 20 F -0.586 7.586 21 C -0.189 4.189 22 C 0.036 3.964 23 H 0.355 0.645 24 H 0.161 0.839 25 H 0.198 0.802 26 H 0.151 0.849 27 H 0.096 0.904 28 H 0.444 0.556 29 H 0.234 0.766 30 H 0.133 0.867 31 H 0.119 0.881 32 H 0.210 0.790 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.541 73.555 12.321 74.664 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 -0.073 6.073 2 C 0.319 3.681 3 O -0.049 6.049 4 C 0.233 3.767 5 F -0.024 7.024 6 C -0.224 4.224 7 C -0.037 4.037 8 N -0.854 5.854 9 S 2.841 3.159 10 O -0.955 6.955 11 O -0.934 6.934 12 C -0.788 4.788 13 C 0.023 3.977 14 C -0.200 4.200 15 C 0.459 3.541 16 F -0.282 7.282 17 F -0.590 7.590 18 F -0.590 7.590 19 F -0.595 7.595 20 F -0.584 7.584 21 C -0.208 4.208 22 C 0.018 3.982 23 H 0.368 0.632 24 H 0.178 0.822 25 H 0.216 0.784 26 H 0.169 0.831 27 H 0.114 0.886 28 H 0.285 0.715 29 H 0.250 0.750 30 H 0.151 0.849 31 H 0.137 0.863 32 H 0.227 0.773 Dipole moment (debyes) X Y Z Total from point charges -2.963 73.984 12.417 75.077 hybrid contribution -2.171 -3.434 -0.646 4.114 sum -5.134 70.550 11.771 71.709 Atomic orbital electron populations 1.91684 1.08302 1.41590 1.65724 1.23840 0.87311 0.84515 0.72482 1.91585 1.57358 0.91855 1.64078 1.28753 0.73693 0.59635 1.14664 1.93315 1.63751 1.46998 1.98309 1.24126 0.97175 1.04863 0.96235 1.22101 0.95360 0.95832 0.90376 1.55141 1.49479 1.55327 1.25449 1.00559 0.72241 0.70232 0.72841 1.93616 1.74424 1.85350 1.42096 1.93604 1.68025 1.83853 1.47893 1.31946 1.20795 1.28851 0.97247 1.21432 0.88677 0.87489 1.00096 1.21945 1.03591 0.96315 0.98175 1.25713 0.83906 0.48543 0.95934 1.99917 1.99979 1.36159 1.92128 1.99875 1.93033 1.80040 1.86066 1.99883 1.87916 1.89529 1.81677 1.99894 1.96911 1.93632 1.69083 1.99891 1.82470 1.79996 1.96017 1.21795 1.04956 0.97315 0.96705 1.21203 0.88753 0.86749 1.01487 0.63225 0.82175 0.78446 0.83135 0.88630 0.71524 0.75010 0.84936 0.86263 0.77300 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 499. 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 -0.17 4.31 17.51 19.05 0.33 4.64 16 2 C 0.52 -17.94 7.48 71.23 0.53 -17.40 16 3 O -0.15 4.85 17.76 19.04 0.34 5.19 16 4 C 0.27 -10.84 3.83 29.84 0.11 -10.73 16 5 F -0.05 1.31 16.37 44.97 0.74 2.05 16 6 C -0.19 6.68 5.08 30.59 0.16 6.83 16 7 C 0.09 -1.98 6.14 86.38 0.53 -1.45 16 8 N -1.09 12.54 6.00 -187.48 -1.12 11.42 16 9 S 2.76 18.41 5.74 -56.49 -0.32 18.08 16 10 O -0.96 -13.87 17.28 -128.00 -2.21 -16.09 16 11 O -0.94 -7.74 16.76 -128.00 -2.15 -9.88 16 12 C -0.71 -16.87 5.95 22.27 0.13 -16.73 16 13 C 0.04 1.21 9.52 22.27 0.21 1.43 16 14 C -0.18 -10.43 8.62 22.27 0.19 -10.24 16 15 C 0.47 36.22 4.82 22.27 0.11 36.32 16 16 F -0.28 -34.18 16.66 44.97 0.75 -33.43 16 17 F -0.59 -65.91 15.31 44.97 0.69 -65.22 16 18 F -0.59 -66.82 15.32 44.97 0.69 -66.13 16 19 F -0.60 -68.19 15.32 44.97 0.69 -67.50 16 20 F -0.59 -63.87 15.31 44.97 0.69 -63.18 16 21 C -0.19 -11.62 8.62 22.27 0.19 -11.43 16 22 C 0.04 1.27 9.52 22.27 0.21 1.48 16 23 H 0.36 -19.12 8.14 -2.39 -0.02 -19.14 16 24 H 0.16 -5.82 8.14 -2.39 -0.02 -5.84 16 25 H 0.20 -8.48 7.98 -2.39 -0.02 -8.50 16 26 H 0.15 -4.26 7.75 -2.39 -0.02 -4.28 16 27 H 0.10 -1.75 7.94 -2.39 -0.02 -1.77 16 28 H 0.44 -7.77 8.65 -96.74 -0.84 -8.61 16 29 H 0.23 2.93 7.62 -2.91 -0.02 2.91 16 30 H 0.13 8.55 7.40 -2.91 -0.02 8.53 16 31 H 0.12 8.43 7.40 -2.91 -0.02 8.41 16 32 H 0.21 4.83 7.62 -2.91 -0.02 4.81 16 Total: -1.00 -325.90 323.54 0.47 -325.43 By element: Atomic # 1 Polarization: -22.45 SS G_CDS: -1.02 Total: -23.47 kcal Atomic # 6 Polarization: -24.29 SS G_CDS: 2.38 Total: -21.91 kcal Atomic # 7 Polarization: 12.54 SS G_CDS: -1.12 Total: 11.42 kcal Atomic # 8 Polarization: -12.45 SS G_CDS: -3.69 Total: -16.14 kcal Atomic # 9 Polarization: -297.66 SS G_CDS: 4.24 Total: -293.42 kcal Atomic # 16 Polarization: 18.41 SS G_CDS: -0.32 Total: 18.08 kcal Total: -325.90 0.47 -325.43 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. REAL300017816155.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 477.588 kcal (2) G-P(sol) polarization free energy of solvation -325.900 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 151.688 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.466 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -325.434 kcal (6) G-S(sol) free energy of system = (1) + (5) 152.154 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.16 seconds