Wall clock time and date at job start Mon Jan 13 2020 19:09:10 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 C 1.55157 * 110.72062 * 36.47326 * 4 2 1 6 6 C 1.54916 * 101.58120 * 153.86936 * 5 4 2 7 7 N 1.47424 * 104.83164 * 322.99074 * 6 5 4 8 8 S 1.65597 * 125.64955 * 204.16168 * 7 6 5 9 9 O 1.42098 * 106.40483 * 203.51527 * 8 7 6 10 10 O 1.42106 * 106.40104 * 336.44051 * 8 7 6 11 11 C 1.76203 * 107.21605 * 89.97594 * 8 7 6 12 12 C 1.38210 * 120.00098 * 270.27575 * 11 8 7 13 13 C 1.38258 * 119.99989 * 179.97438 * 12 11 8 14 14 C 1.38221 * 119.99917 * 359.97438 * 13 12 11 15 15 C 1.38251 * 119.99950 * 359.97438 * 14 13 12 16 Xx 1.81004 * 120.00141 * 179.97438 * 15 14 13 17 16 F 8.21958 * 119.14564 * 293.57971 * 2 1 3 18 17 F 1.61000 * 89.99815 * 314.99845 * 16 15 14 19 18 F 1.60996 * 89.99851 * 134.99888 * 16 15 14 20 19 F 1.61008 * 89.99749 * 44.99630 * 16 15 14 21 20 F 1.60996 * 89.99922 * 224.99934 * 16 15 14 22 21 C 1.38219 * 120.00207 * 359.81277 * 15 14 13 23 22 C 1.47021 * 108.70279 * 24.13146 * 7 6 5 24 23 H 1.09002 * 110.63978 * 273.14320 * 4 2 1 25 24 H 1.09003 * 111.00880 * 271.94320 * 5 4 2 26 25 H 1.08997 * 111.00073 * 35.79560 * 5 4 2 27 26 H 1.08999 * 110.36522 * 81.83015 * 6 5 4 28 27 H 1.09002 * 110.36180 * 204.15237 * 6 5 4 29 28 H 1.07992 * 120.00343 * 359.97438 * 12 11 8 30 29 H 1.08000 * 120.00086 * 179.97438 * 13 12 11 31 30 H 1.08000 * 119.99648 * 179.97438 * 14 13 12 32 31 H 1.07994 * 119.99806 * 180.02562 * 22 15 14 33 32 H 1.09003 * 109.88291 * 239.52099 * 23 7 6 34 33 H 1.09003 * 109.88421 * 118.35724 * 23 7 6 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 6 1.2368 -2.3680 -0.8515 6 6 2.4063 -3.2933 -1.2710 7 7 3.5450 -2.3842 -1.4952 8 16 4.8513 -2.6943 -2.4646 9 8 5.9094 -1.8754 -1.9863 10 8 4.9482 -4.1084 -2.5671 11 6 4.4557 -2.1046 -4.0772 12 6 3.8352 -2.9409 -4.9859 13 6 3.5243 -2.4781 -6.2511 14 6 3.8337 -1.1788 -6.6070 15 6 4.4535 -0.3419 -5.6976 16 9 5.2224 2.8717 -6.5795 17 9 5.4350 0.8357 -7.5733 18 9 4.2836 1.8828 -4.7544 19 9 3.3997 1.5270 -6.8224 20 9 6.3189 1.1916 -5.5054 21 6 4.7603 -0.8033 -4.4313 22 6 3.3284 -1.1562 -0.7163 23 1 2.1165 -1.6609 1.0263 24 1 0.5032 -2.9112 -0.2557 25 1 0.7684 -1.9107 -1.7231 26 1 2.6361 -3.9996 -0.4733 27 1 2.1586 -3.8248 -2.1898 28 1 3.5930 -3.9559 -4.7078 29 1 3.0398 -3.1317 -6.9613 30 1 3.5913 -0.8174 -7.5954 31 1 5.2441 -0.1494 -3.7209 32 1 3.3005 -0.2943 -1.3830 33 1 4.1272 -1.0357 0.0155 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 REAL300008043829.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 19:09:10 Heat of formation + Delta-G solvation = 215.270993 kcal Electronic energy + Delta-G solvation = -32066.148857 eV Core-core repulsion = 26422.586384 eV Total energy + Delta-G solvation = -5643.562473 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 12.75 seconds Orbital eigenvalues (eV) -43.99111 -41.16244 -40.66228 -40.19940 -40.16328 -40.15001 -40.09505 -40.06399 -39.11870 -38.69509 -37.29170 -33.47780 -32.77147 -31.91218 -30.97718 -25.97329 -24.53559 -23.86411 -23.55431 -22.28110 -20.62529 -19.82597 -19.36556 -18.93603 -18.87519 -18.40103 -17.51510 -17.30823 -16.73213 -16.11573 -15.46900 -15.34297 -15.04303 -14.76187 -14.51229 -14.19189 -13.91188 -13.85012 -13.73387 -13.66489 -13.48541 -13.35513 -13.31653 -13.06338 -12.46783 -12.30119 -11.85622 -11.70054 -11.22836 -10.97174 -10.92397 -10.90652 -10.77084 -10.49757 -10.42403 -10.21526 -10.18258 -9.69305 -9.68646 -9.37719 -9.34327 -9.32157 -8.26808 -5.89565 -2.77427 -1.28435 -0.99535 -0.64211 -0.41181 -0.07084 0.49444 1.45157 1.69822 2.08804 2.27577 2.37263 2.81562 3.11198 3.30299 3.39662 3.55879 3.67523 3.73979 3.79455 3.84870 3.87752 4.07778 4.14162 4.20897 4.31611 4.44406 4.52570 4.59384 4.77485 4.87294 4.89742 4.93131 5.33936 5.42012 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.011107 B = 0.004988 C = 0.004123 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2520.242921 B = 5612.665892 C = 6789.456454 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.182 6.182 2 C 0.538 3.462 3 O -0.222 6.222 4 C 0.083 3.917 5 C -0.155 4.155 6 C 0.088 3.912 7 N -0.958 5.958 8 S 2.750 3.250 9 O -0.964 6.964 10 O -0.906 6.906 11 C -0.662 4.662 12 C -0.017 4.017 13 C -0.074 4.074 14 C -0.112 4.112 15 C 0.404 3.596 16 F -0.357 7.357 17 F -0.590 7.590 18 F -0.571 7.571 19 F -0.578 7.578 20 F -0.577 7.577 21 C -0.061 4.061 22 C 0.045 3.955 23 H 0.353 0.647 24 H 0.212 0.788 25 H 0.128 0.872 26 H 0.163 0.837 27 H 0.144 0.856 28 H 0.243 0.757 29 H 0.222 0.778 30 H 0.121 0.879 31 H 0.134 0.866 32 H 0.133 0.867 33 H 0.228 0.772 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -26.007 -37.979 45.285 64.572 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 -0.079 6.079 2 C 0.345 3.655 3 O -0.119 6.119 4 C 0.062 3.938 5 C -0.192 4.192 6 C -0.032 4.032 7 N -0.804 5.804 8 S 2.834 3.166 9 O -0.954 6.954 10 O -0.896 6.896 11 C -0.741 4.741 12 C -0.035 4.035 13 C -0.092 4.092 14 C -0.131 4.131 15 C 0.393 3.607 16 F -0.357 7.357 17 F -0.587 7.587 18 F -0.569 7.569 19 F -0.575 7.575 20 F -0.574 7.574 21 C -0.080 4.080 22 C -0.078 4.078 23 H 0.366 0.634 24 H 0.229 0.771 25 H 0.146 0.854 26 H 0.180 0.820 27 H 0.161 0.839 28 H 0.259 0.741 29 H 0.238 0.762 30 H 0.139 0.861 31 H 0.151 0.849 32 H 0.149 0.851 33 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges -25.503 -37.821 45.403 64.361 hybrid contribution 0.562 3.995 -2.489 4.740 sum -24.941 -33.827 42.914 60.066 Atomic orbital electron populations 1.91467 1.07917 1.42509 1.65968 1.22947 0.86999 0.83904 0.71652 1.91622 1.59373 0.96074 1.64819 1.29176 0.87916 0.63123 1.13594 1.24642 0.99936 0.91935 1.02718 1.23479 0.80089 0.91623 1.08029 1.59317 1.38529 1.25031 1.57521 1.01065 0.71921 0.72981 0.70632 1.93663 1.51845 1.70988 1.78948 1.93656 1.84317 1.25871 1.85759 1.31822 1.16688 0.96913 1.28659 1.21921 0.90154 1.01030 0.90371 1.22015 0.99222 0.88239 0.99731 1.22243 0.96109 0.93944 1.00805 1.25111 0.95578 0.47430 0.92543 2.00000 1.89869 1.98728 1.47091 1.99881 1.98091 1.89098 1.71602 1.99871 1.99916 1.94738 1.62343 1.99879 1.80822 1.92207 1.84641 1.99878 1.85465 1.95020 1.77055 1.20957 0.97318 0.95431 0.94300 1.23979 0.96150 0.89372 0.98322 0.63403 0.77118 0.85414 0.81950 0.83871 0.74120 0.76165 0.86146 0.84876 0.85094 0.75734 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 298. 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 -0.18 2.42 17.46 19.05 0.33 2.75 16 2 C 0.54 -8.78 7.39 71.23 0.53 -8.25 16 3 O -0.22 0.88 17.01 19.04 0.32 1.21 16 4 C 0.08 -2.34 3.46 -10.35 -0.04 -2.37 16 5 C -0.16 4.41 6.13 31.99 0.20 4.61 16 6 C 0.09 -1.93 6.98 86.86 0.61 -1.32 16 7 N -0.96 7.08 3.70 -506.41 -1.87 5.21 16 8 S 2.75 33.89 5.93 -56.49 -0.34 33.55 16 9 O -0.96 -23.67 16.86 -128.00 -2.16 -25.83 16 10 O -0.91 -8.60 16.88 -128.00 -2.16 -10.76 16 11 C -0.66 -19.00 5.97 22.27 0.13 -18.87 16 12 C -0.02 -0.34 9.52 22.27 0.21 -0.13 16 13 C -0.07 -2.26 10.05 22.27 0.22 -2.03 16 14 C -0.11 -6.54 8.62 22.27 0.19 -6.35 16 15 C 0.40 30.02 4.82 22.27 0.11 30.12 16 16 F -0.36 -43.50 16.66 44.97 0.75 -42.76 16 17 F -0.59 -66.55 15.31 44.97 0.69 -65.86 16 18 F -0.57 -60.03 15.31 44.97 0.69 -59.34 16 19 F -0.58 -63.13 15.32 44.97 0.69 -62.44 16 20 F -0.58 -64.00 15.31 44.97 0.69 -63.31 16 21 C -0.06 -3.34 8.10 22.27 0.18 -3.16 16 22 C 0.05 -0.58 6.27 86.73 0.54 -0.03 16 23 H 0.35 -16.12 8.14 -2.39 -0.02 -16.14 16 24 H 0.21 -8.11 8.14 -2.39 -0.02 -8.13 16 25 H 0.13 -2.98 8.04 -2.39 -0.02 -3.00 16 26 H 0.16 -4.89 8.14 -2.39 -0.02 -4.90 16 27 H 0.14 -3.16 8.14 -2.39 -0.02 -3.18 16 28 H 0.24 0.50 7.62 -2.91 -0.02 0.48 16 29 H 0.22 3.58 8.06 -2.91 -0.02 3.56 16 30 H 0.12 8.11 7.40 -2.91 -0.02 8.08 16 31 H 0.13 8.25 6.96 -2.91 -0.02 8.23 16 32 H 0.13 -0.30 7.41 -2.39 -0.02 -0.32 16 33 H 0.23 -4.32 8.14 -2.39 -0.02 -4.34 16 Total: -1.00 -315.32 319.26 0.30 -315.03 By element: Atomic # 1 Polarization: -19.44 SS G_CDS: -0.22 Total: -19.66 kcal Atomic # 6 Polarization: -10.67 SS G_CDS: 2.89 Total: -7.78 kcal Atomic # 7 Polarization: 7.08 SS G_CDS: -1.87 Total: 5.21 kcal Atomic # 8 Polarization: -28.97 SS G_CDS: -3.66 Total: -32.64 kcal Atomic # 9 Polarization: -297.22 SS G_CDS: 3.50 Total: -293.71 kcal Atomic # 16 Polarization: 33.89 SS G_CDS: -0.34 Total: 33.55 kcal Total: -315.32 0.30 -315.03 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. REAL300008043829.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 530.297 kcal (2) G-P(sol) polarization free energy of solvation -315.323 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 214.973 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.298 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -315.026 kcal (6) G-S(sol) free energy of system = (1) + (5) 215.271 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.75 seconds