Wall clock time and date at job start Mon Jan 13 2020 18:54:22 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 H 1.08995 * 109.87793 * 150.69916 * 4 2 1 6 6 C 1.54326 * 109.88239 * 271.71540 * 4 2 1 7 7 C 1.55159 * 102.94332 * 141.60557 * 6 4 2 8 8 C 1.54905 * 101.58339 * 324.50203 * 7 6 4 9 9 N 1.47026 * 109.88415 * 29.67899 * 4 2 1 10 10 S 1.65603 * 125.81702 * 61.53274 * 9 4 2 11 11 O 1.42101 * 106.40324 * 23.70346 * 10 9 4 12 12 O 1.42102 * 106.40149 * 156.61963 * 10 9 4 13 13 C 1.76198 * 107.21811 * 270.15731 * 10 9 4 14 14 C 1.38234 * 120.00165 * 270.27335 * 13 10 9 15 15 C 1.38231 * 119.99861 * 179.97438 * 14 13 10 16 16 C 1.38233 * 120.00439 * 359.97438 * 15 14 13 17 Xx 1.81000 * 120.00441 * 179.97438 * 16 15 14 18 17 F 8.09573 * 20.47322 * 297.57937 * 2 1 3 19 18 F 1.61003 * 90.00115 * 134.99512 * 17 16 15 20 19 F 1.61003 * 89.99885 * 314.99512 * 17 16 15 21 20 F 1.60996 * 89.99890 * 224.99359 * 17 16 15 22 21 F 1.61001 * 89.99788 * 44.99705 * 17 16 15 23 22 C 1.38240 * 119.99718 * 359.94629 * 16 15 14 24 23 C 1.38235 * 120.00107 * 359.86531 * 23 16 15 25 24 H 1.08994 * 110.72175 * 259.97549 * 6 4 2 26 25 H 1.09001 * 110.71921 * 23.24497 * 6 4 2 27 26 H 1.08998 * 110.99964 * 82.58034 * 7 6 4 28 27 H 1.08999 * 111.00368 * 206.42204 * 7 6 4 29 28 H 1.08996 * 110.37014 * 155.84919 * 8 7 6 30 29 H 1.08999 * 110.36498 * 278.16966 * 8 7 6 31 30 H 1.08001 * 119.99824 * 359.97438 * 14 13 10 32 31 H 1.08004 * 120.00226 * 179.97438 * 15 14 13 33 32 H 1.07996 * 119.99757 * 180.02562 * 23 16 15 34 33 H 1.07993 * 120.00334 * 179.97438 * 24 23 16 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 1 2.9322 -1.1813 -0.4961 6 6 2.1977 -1.7744 1.4590 7 6 2.0032 -3.3107 1.3619 8 6 0.8839 -3.4157 0.2962 9 7 1.1826 -2.3419 -0.6736 10 16 0.7032 -2.3118 -2.2584 11 8 1.6153 -1.4596 -2.9374 12 8 0.4750 -3.6631 -2.6343 13 6 -0.8641 -1.5085 -2.3140 14 6 -2.0248 -2.2481 -2.1850 15 6 -3.2543 -1.6178 -2.2281 16 6 -3.3231 -0.2479 -2.3996 17 9 -6.3651 1.3110 -2.5099 18 9 -4.3806 1.7234 -1.4701 19 9 -5.4855 -0.5688 -3.4434 20 9 -4.4470 1.4374 -3.7279 21 9 -5.4190 -0.2828 -1.1854 22 6 -2.1623 0.4919 -2.5270 23 6 -0.9327 -0.1379 -2.4800 24 1 3.2078 -1.5336 1.7901 25 1 1.4568 -1.3333 2.1258 26 1 2.9156 -3.7990 1.0198 27 1 1.6747 -3.7239 2.3155 28 1 0.9174 -4.3884 -0.1946 29 1 -0.0921 -3.2543 0.7539 30 1 -1.9710 -3.3184 -2.0505 31 1 -4.1612 -2.1957 -2.1277 32 1 -2.2161 1.5622 -2.6606 33 1 -0.0258 0.4400 -2.5799 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300008020257.mol2 34 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 18:54:22 Heat of formation + Delta-G solvation = 202.561114 kcal Electronic energy + Delta-G solvation = -32544.851410 eV Core-core repulsion = 26900.737796 eV Total energy + Delta-G solvation = -5644.113614 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 15.48 seconds Orbital eigenvalues (eV) -43.60146 -41.36612 -40.87048 -40.57931 -40.31797 -40.23483 -40.16787 -40.08689 -39.34913 -38.48155 -37.91770 -33.37851 -32.77262 -32.50721 -31.90695 -25.72698 -24.38485 -24.33206 -23.44431 -23.04642 -21.21340 -20.23641 -19.78183 -19.14861 -18.56763 -18.18093 -17.82463 -17.09686 -16.52180 -16.34510 -15.94327 -15.89115 -15.14285 -15.11825 -14.75905 -14.44975 -14.21909 -14.02235 -13.96972 -13.61588 -13.52280 -13.24793 -13.18981 -12.88121 -12.67418 -12.36715 -12.02521 -11.85844 -11.57982 -11.52492 -11.20262 -10.98768 -10.83690 -10.73689 -10.51339 -10.24147 -10.13790 -10.07614 -9.73692 -9.47415 -9.44733 -9.37432 -8.38321 -5.39390 -2.88397 -2.21861 -1.20348 -0.83957 -0.33988 -0.07762 0.38865 0.79123 1.43859 1.68694 1.90083 2.11669 2.56151 2.82121 3.03491 3.10072 3.26141 3.37763 3.54139 3.60675 3.72309 3.98784 4.08559 4.16875 4.31670 4.40216 4.43929 4.46688 4.48981 4.79678 4.83295 5.06275 5.12288 5.19889 5.31472 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.016558 B = 0.004359 C = 0.004093 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1690.631586 B = 6421.412500 C = 6838.632211 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.325 6.325 2 C 0.523 3.477 3 O -0.310 6.310 4 C 0.182 3.818 5 H 0.354 0.646 6 C -0.139 4.139 7 C -0.108 4.108 8 C 0.015 3.985 9 N -0.732 5.732 10 S 2.698 3.302 11 O -0.883 6.883 12 O -0.863 6.863 13 C -0.720 4.720 14 C 0.060 3.940 15 C -0.181 4.181 16 C 0.498 3.502 17 F -0.334 7.334 18 F -0.595 7.595 19 F -0.568 7.568 20 F -0.581 7.581 21 F -0.580 7.580 22 C -0.179 4.179 23 C 0.044 3.956 24 H 0.205 0.795 25 H 0.144 0.856 26 H 0.144 0.856 27 H 0.150 0.850 28 H 0.194 0.806 29 H 0.175 0.825 30 H 0.240 0.760 31 H 0.139 0.861 32 H 0.126 0.874 33 H 0.207 0.793 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 60.564 -28.909 21.189 70.376 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 -0.212 6.212 2 C 0.327 3.673 3 O -0.196 6.196 4 C 0.047 3.953 5 H 0.366 0.634 6 C -0.176 4.176 7 C -0.146 4.146 8 C -0.103 4.103 9 N -0.570 5.570 10 S 2.785 3.215 11 O -0.873 6.873 12 O -0.854 6.854 13 C -0.802 4.802 14 C 0.042 3.958 15 C -0.200 4.200 16 C 0.488 3.512 17 F -0.334 7.334 18 F -0.592 7.592 19 F -0.565 7.565 20 F -0.578 7.578 21 F -0.577 7.577 22 C -0.198 4.198 23 C 0.026 3.974 24 H 0.222 0.778 25 H 0.161 0.839 26 H 0.163 0.837 27 H 0.168 0.832 28 H 0.211 0.789 29 H 0.191 0.809 30 H 0.256 0.744 31 H 0.157 0.843 32 H 0.144 0.856 33 H 0.223 0.777 Dipole moment (debyes) X Y Z Total from point charges 60.501 -28.537 20.350 69.920 hybrid contribution -4.114 2.374 -0.414 4.768 sum 56.387 -26.163 19.936 65.279 Atomic orbital electron populations 1.91706 1.10579 1.53539 1.65410 1.22358 0.86321 0.83789 0.74855 1.91435 1.63920 1.02620 1.61601 1.29532 0.85696 0.72700 1.07325 0.63392 1.24339 1.10626 0.97684 0.84981 1.23567 0.98718 0.91615 1.00689 1.25211 1.05453 0.89146 0.90488 1.63084 1.40004 1.21654 1.32257 1.03301 0.72073 0.74595 0.71495 1.93788 1.59760 1.68115 1.65597 1.93790 1.84672 1.31363 1.75525 1.30968 1.21390 1.04091 1.23707 1.21385 0.84198 1.02242 0.88006 1.21950 1.02756 0.90460 1.04845 1.25567 0.52513 0.84521 0.88622 1.99999 1.99928 1.98383 1.35110 1.99880 1.91890 1.92415 1.75055 1.99878 1.93845 1.87580 1.75193 1.99879 1.91910 1.95846 1.70182 1.99877 1.93381 1.96003 1.68409 1.21712 0.89321 1.03662 1.05100 1.21009 0.93983 0.93079 0.89347 0.77786 0.83907 0.83746 0.83230 0.78930 0.80921 0.74393 0.84329 0.85635 0.77674 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 383. 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 -0.32 -2.63 14.06 19.05 0.27 -2.36 16 2 C 0.52 -3.09 6.76 71.23 0.48 -2.61 16 3 O -0.31 0.17 18.00 19.04 0.34 0.51 16 4 C 0.18 -4.35 3.31 44.59 0.15 -4.20 16 5 H 0.35 -13.13 8.14 -2.39 -0.02 -13.15 16 6 C -0.14 4.40 6.47 31.78 0.21 4.60 16 7 C -0.11 3.58 7.08 31.99 0.23 3.80 16 8 C 0.02 -0.40 7.11 86.79 0.62 0.22 16 9 N -0.73 13.39 3.10 -487.39 -1.51 11.88 16 10 S 2.70 -7.90 5.63 -56.49 -0.32 -8.22 16 11 O -0.88 0.61 16.88 -128.00 -2.16 -1.55 16 12 O -0.86 1.05 16.62 -128.00 -2.13 -1.07 16 13 C -0.72 -12.84 5.12 22.27 0.11 -12.72 16 14 C 0.06 1.54 9.52 22.27 0.21 1.75 16 15 C -0.18 -9.88 8.62 22.27 0.19 -9.69 16 16 C 0.50 36.83 4.82 22.27 0.11 36.94 16 17 F -0.33 -40.71 16.66 44.97 0.75 -39.96 16 18 F -0.60 -65.64 15.31 44.97 0.69 -64.96 16 19 F -0.57 -62.49 15.31 44.97 0.69 -61.81 16 20 F -0.58 -64.75 15.31 44.97 0.69 -64.06 16 21 F -0.58 -62.97 15.32 44.97 0.69 -62.28 16 22 C -0.18 -10.25 8.62 22.27 0.19 -10.06 16 23 C 0.04 1.31 7.05 22.27 0.16 1.46 16 24 H 0.21 -8.02 8.14 -2.39 -0.02 -8.04 16 25 H 0.14 -4.07 7.84 -2.39 -0.02 -4.09 16 26 H 0.14 -5.47 8.14 -2.39 -0.02 -5.49 16 27 H 0.15 -5.05 8.14 -2.39 -0.02 -5.07 16 28 H 0.19 -5.68 7.78 -2.39 -0.02 -5.70 16 29 H 0.17 -4.38 8.14 -2.39 -0.02 -4.40 16 30 H 0.24 2.14 7.62 -2.91 -0.02 2.12 16 31 H 0.14 8.62 7.40 -2.91 -0.02 8.60 16 32 H 0.13 8.39 7.40 -2.91 -0.02 8.36 16 33 H 0.21 3.38 7.60 -2.91 -0.02 3.36 16 Total: -1.00 -308.30 313.03 0.43 -307.87 By element: Atomic # 1 Polarization: -23.27 SS G_CDS: -0.22 Total: -23.49 kcal Atomic # 6 Polarization: 6.83 SS G_CDS: 2.65 Total: 9.49 kcal Atomic # 7 Polarization: 13.39 SS G_CDS: -1.51 Total: 11.88 kcal Atomic # 8 Polarization: -0.79 SS G_CDS: -3.68 Total: -4.47 kcal Atomic # 9 Polarization: -296.57 SS G_CDS: 3.50 Total: -293.07 kcal Atomic # 16 Polarization: -7.90 SS G_CDS: -0.32 Total: -8.22 kcal Total: -308.30 0.43 -307.87 kcal The number of atoms in the molecule is 33 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. REAL300008020257.mol2 34 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 510.431 kcal (2) G-P(sol) polarization free energy of solvation -308.300 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.131 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.431 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -307.870 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.561 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.49 seconds