Wall clock time and date at job start Mon Jan 13 2020 19:47:13 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 1.55150 * 110.71860 * 2 1 4 4 C 1.54914 * 101.58169 * 153.86706 * 3 2 1 5 5 N 1.47426 * 104.83034 * 322.99221 * 4 3 2 6 6 S 1.65598 * 125.64627 * 204.16030 * 5 4 3 7 7 O 1.42097 * 106.40347 * 203.51216 * 6 5 4 8 8 O 1.42091 * 106.40668 * 336.43702 * 6 5 4 9 9 C 1.76207 * 107.21669 * 89.97576 * 6 5 4 10 10 C 1.38227 * 119.99975 * 270.27428 * 9 6 5 11 11 C 1.38232 * 119.99962 * 180.02562 * 10 9 6 12 12 C 1.38234 * 120.00123 * 359.97429 * 11 10 9 13 Xx 1.81002 * 120.00075 * 179.97438 * 12 11 10 14 13 F 9.88717 * 86.56676 * 62.89359 * 2 1 3 15 14 F 1.60997 * 90.00370 * 134.99871 * 13 12 11 16 15 F 1.61010 * 89.99804 * 314.99809 * 13 12 11 17 16 F 1.61004 * 89.99617 * 225.00039 * 13 12 11 18 17 F 1.60993 * 90.00224 * 44.99761 * 13 12 11 19 18 C 1.38228 * 120.00112 * 359.95363 * 12 11 10 20 19 C 1.38234 * 119.99735 * 89.99922 * 9 6 5 21 20 C 1.47022 * 108.70238 * 24.12654 * 5 4 3 22 21 C 1.50701 * 109.88016 * 239.52405 * 21 5 4 23 22 O 1.21925 * 120.00209 * 8.54726 * 22 21 5 24 23 O 1.21925 * 119.99991 * 188.54921 * 22 21 5 25 24 H 1.09001 * 109.47002 * 306.47389 * 1 2 3 26 25 H 1.08993 * 109.46955 * 66.47826 * 1 2 3 27 26 H 1.09000 * 109.47050 * 186.47655 * 1 2 3 28 27 H 1.08999 * 110.63577 * 236.66206 * 2 1 3 29 28 H 1.09004 * 111.00836 * 271.93676 * 3 2 1 30 29 H 1.08994 * 111.00873 * 35.79693 * 3 2 1 31 30 H 1.09004 * 110.36694 * 81.82546 * 4 3 2 32 31 H 1.08997 * 110.37016 * 204.15100 * 4 3 2 33 32 H 1.08003 * 120.00095 * 359.97425 * 10 9 6 34 33 H 1.08007 * 119.99919 * 179.97438 * 11 10 9 35 34 H 1.08001 * 120.00245 * 180.02562 * 19 12 11 36 35 H 1.08001 * 120.00394 * 0.20294 * 20 9 6 37 36 H 1.09001 * 109.88365 * 118.36452 * 21 5 4 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 2.0790 1.4512 0.0000 4 6 3.4633 1.2601 0.6684 5 7 3.2446 0.2318 1.7020 6 16 4.1625 0.0222 3.0643 7 8 3.9844 -1.3297 3.4641 8 8 5.4349 0.5879 2.7818 9 6 3.4474 1.0145 4.3328 10 6 3.8576 2.3238 4.4998 11 6 3.2970 3.1021 5.4953 12 6 2.3258 2.5711 6.3233 13 9 0.9380 4.4970 8.7854 14 9 0.1281 3.0612 7.2167 15 9 3.0566 4.1186 8.0378 16 9 1.7421 2.3687 8.6656 17 9 1.4425 4.8111 6.5888 18 6 1.9145 1.2621 6.1553 19 6 2.4721 0.4851 5.1571 20 6 2.0761 -0.5761 1.3234 21 6 1.0211 -0.4855 2.3958 22 8 1.1498 0.3085 3.3120 23 8 0.0389 -1.2062 2.3471 24 1 -0.3633 0.6109 0.8264 25 1 -0.3633 0.4101 -0.9422 26 1 -0.3633 -1.0211 0.1159 27 1 1.9142 -0.5606 -0.8522 28 1 2.1850 1.8288 -1.0170 29 1 1.4453 2.1086 0.5951 30 1 4.1932 0.9132 -0.0631 31 1 3.7961 2.1922 1.1250 32 1 4.6167 2.7386 3.8532 33 1 3.6179 4.1251 5.6261 34 1 1.1554 0.8474 6.8020 35 1 2.1508 -0.5376 5.0258 36 1 2.3741 -1.6148 1.1806 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008142072.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 19:47:13 Heat of formation + Delta-G solvation = 206.873985 kcal Electronic energy + Delta-G solvation = -35120.879222 eV Core-core repulsion = 29321.415009 eV Total energy + Delta-G solvation = -5799.464213 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 9.90 seconds Orbital eigenvalues (eV) -43.81122 -41.75669 -40.84595 -40.66910 -40.27142 -40.26445 -40.14386 -40.03106 -39.32871 -38.56956 -37.88943 -34.79880 -32.72834 -32.45405 -32.07290 -28.58632 -24.88637 -24.44549 -24.27764 -23.68111 -21.99733 -21.27810 -20.15916 -19.78652 -19.40031 -18.59998 -18.26104 -17.50771 -16.67379 -16.50393 -16.43433 -16.07893 -15.93324 -15.50930 -15.09136 -14.97466 -14.66191 -14.44682 -14.04035 -13.95307 -13.80069 -13.49381 -13.26364 -13.14886 -13.03164 -12.83146 -12.77138 -12.65848 -12.24259 -12.19176 -12.06540 -11.55032 -11.42700 -11.15064 -11.09051 -10.78589 -10.64544 -10.56996 -10.40955 -10.16105 -10.08703 -9.89351 -9.72704 -9.36017 -8.75417 -8.64874 -5.42846 -2.90656 -2.15902 -1.16026 -0.76235 -0.31386 0.06642 0.38309 0.81207 1.45040 1.70492 1.87430 2.10630 2.54392 2.75758 3.07942 3.17320 3.28986 3.38338 3.44303 3.50462 3.73490 3.76699 4.10262 4.14212 4.20025 4.20324 4.44169 4.46425 4.50028 4.50740 4.69277 4.79492 4.86719 4.96252 5.10364 5.17309 5.35825 5.36238 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014244 B = 0.004200 C = 0.003857 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1965.283325 B = 6665.434733 C = 7258.123812 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.185 4.185 2 C -0.077 4.077 3 C -0.143 4.143 4 C 0.036 3.964 5 N -0.734 5.734 6 S 2.700 3.300 7 O -0.887 6.887 8 O -0.865 6.865 9 C -0.716 4.716 10 C 0.059 3.941 11 C -0.186 4.186 12 C 0.482 3.518 13 F -0.272 7.272 14 F -0.595 7.595 15 F -0.578 7.578 16 F -0.611 7.611 17 F -0.568 7.568 18 C -0.185 4.185 19 C 0.067 3.933 20 C 0.179 3.821 21 C 0.528 3.472 22 O -0.351 6.351 23 O -0.296 6.296 24 H 0.036 0.964 25 H 0.114 0.886 26 H 0.097 0.903 27 H 0.260 0.740 28 H 0.177 0.823 29 H 0.077 0.923 30 H 0.240 0.760 31 H 0.149 0.851 32 H 0.237 0.763 33 H 0.135 0.865 34 H 0.121 0.879 35 H 0.204 0.796 36 H 0.354 0.646 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.088 -31.686 -62.006 70.852 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 -0.243 4.243 2 C -0.096 4.096 3 C -0.181 4.181 4 C -0.083 4.083 5 N -0.571 5.571 6 S 2.788 3.212 7 O -0.877 6.877 8 O -0.855 6.855 9 C -0.799 4.799 10 C 0.041 3.959 11 C -0.205 4.205 12 C 0.471 3.529 13 F -0.272 7.272 14 F -0.590 7.590 15 F -0.576 7.576 16 F -0.609 7.609 17 F -0.566 7.566 18 C -0.204 4.204 19 C 0.049 3.951 20 C 0.045 3.955 21 C 0.334 3.666 22 O -0.241 6.241 23 O -0.181 6.181 24 H 0.055 0.945 25 H 0.133 0.867 26 H 0.116 0.884 27 H 0.275 0.725 28 H 0.194 0.806 29 H 0.096 0.904 30 H 0.255 0.745 31 H 0.167 0.833 32 H 0.253 0.747 33 H 0.152 0.848 34 H 0.139 0.861 35 H 0.221 0.779 36 H 0.366 0.634 Dipole moment (debyes) X Y Z Total from point charges 13.302 -32.115 -61.194 70.378 hybrid contribution -2.025 2.377 3.660 4.811 sum 11.277 -29.738 -57.534 65.739 Atomic orbital electron populations 1.22516 0.91103 1.05362 1.05277 1.23962 0.97914 0.98772 0.88909 1.23775 0.91672 0.95416 1.07281 1.25122 1.02673 0.91684 0.88782 1.62913 1.25904 1.35315 1.33005 1.03199 0.72913 0.73707 0.71402 1.93768 1.84316 1.29992 1.79601 1.93791 1.30906 1.78747 1.82092 1.30759 1.16184 1.10182 1.22741 1.21342 0.93951 0.89203 0.91451 1.21804 0.97549 1.04727 0.96407 1.25782 0.83536 0.78624 0.64972 1.99915 1.59779 1.90711 1.76779 1.99884 1.61327 1.98871 1.98958 1.99876 1.66861 1.96741 1.94082 1.99904 1.79622 1.89826 1.91563 1.99886 1.92559 1.82578 1.81574 1.21726 1.04873 0.91236 1.02589 1.20919 0.88822 0.99081 0.86317 1.29769 0.74846 1.05212 0.85628 1.22305 0.81957 0.81828 0.80521 1.91748 1.63207 1.49759 1.19407 1.91381 1.15954 1.53717 1.57024 0.94502 0.86725 0.88415 0.72528 0.80593 0.90438 0.74467 0.83304 0.74669 0.84765 0.86114 0.77945 0.63408 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 203. 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 -0.19 3.25 7.85 71.98 0.57 3.82 16 2 C -0.08 2.18 3.47 -9.61 -0.03 2.15 16 3 C -0.14 3.61 6.53 31.99 0.21 3.81 16 4 C 0.04 -0.91 6.98 86.86 0.61 -0.31 16 5 N -0.73 12.74 3.12 -488.12 -1.52 11.22 16 6 S 2.70 -4.47 5.41 -56.49 -0.31 -4.78 16 7 O -0.89 -0.43 16.86 -128.00 -2.16 -2.59 16 8 O -0.87 0.14 16.87 -128.00 -2.16 -2.02 16 9 C -0.72 -14.06 4.96 22.27 0.11 -13.95 16 10 C 0.06 1.61 9.52 22.27 0.21 1.82 16 11 C -0.19 -10.42 8.62 22.27 0.19 -10.23 16 12 C 0.48 36.28 4.82 22.27 0.11 36.39 16 13 F -0.27 -32.59 16.66 44.97 0.75 -31.84 16 14 F -0.60 -65.62 15.31 44.97 0.69 -64.94 16 15 F -0.58 -63.82 15.32 44.97 0.69 -63.13 16 16 F -0.61 -68.68 15.32 44.97 0.69 -67.99 16 17 F -0.57 -61.45 15.31 44.97 0.69 -60.76 16 18 C -0.18 -10.93 8.62 22.27 0.19 -10.74 16 19 C 0.07 2.12 6.25 22.27 0.14 2.26 16 20 C 0.18 -3.99 3.28 44.59 0.15 -3.84 16 21 C 0.53 -2.05 5.81 71.24 0.41 -1.63 16 22 O -0.35 -3.75 11.06 19.04 0.21 -3.54 16 23 O -0.30 0.04 15.73 19.04 0.30 0.34 16 24 H 0.04 -0.28 6.86 -2.39 -0.02 -0.30 16 25 H 0.11 -2.21 8.14 -2.39 -0.02 -2.23 16 26 H 0.10 -1.70 7.16 -2.39 -0.02 -1.72 16 27 H 0.26 -10.88 8.14 -2.39 -0.02 -10.90 16 28 H 0.18 -5.54 8.14 -2.38 -0.02 -5.56 16 29 H 0.08 -1.23 8.02 -2.39 -0.02 -1.25 16 30 H 0.24 -8.87 8.14 -2.38 -0.02 -8.89 16 31 H 0.15 -3.44 8.14 -2.39 -0.02 -3.46 16 32 H 0.24 2.50 7.62 -2.91 -0.02 2.48 16 33 H 0.13 8.53 7.40 -2.91 -0.02 8.51 16 34 H 0.12 8.31 7.40 -2.91 -0.02 8.29 16 35 H 0.20 3.85 6.90 -2.91 -0.02 3.83 16 36 H 0.35 -13.10 8.14 -2.39 -0.02 -13.11 16 Total: -1.00 -305.24 323.90 0.47 -304.76 By element: Atomic # 1 Polarization: -24.05 SS G_CDS: -0.25 Total: -24.31 kcal Atomic # 6 Polarization: 6.70 SS G_CDS: 2.86 Total: 9.56 kcal Atomic # 7 Polarization: 12.74 SS G_CDS: -1.52 Total: 11.22 kcal Atomic # 8 Polarization: -4.00 SS G_CDS: -3.81 Total: -7.81 kcal Atomic # 9 Polarization: -292.16 SS G_CDS: 3.50 Total: -288.65 kcal Atomic # 16 Polarization: -4.47 SS G_CDS: -0.31 Total: -4.78 kcal Total: -305.24 0.47 -304.76 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. REAL300008142072.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 511.639 kcal (2) G-P(sol) polarization free energy of solvation -305.237 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 206.401 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.473 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -304.765 kcal (6) G-S(sol) free energy of system = (1) + (5) 206.874 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.90 seconds