Wall clock time and date at job start Thu Jan 16 2020 20:19:27 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.49189 * 129.44741 * 180.33111 * 10 2 1 12 11 C 1.56745 * 99.23712 * 179.82788 * 11 10 2 13 12 H 1.09003 * 118.46826 * 181.31196 * 12 11 10 14 13 C 1.55991 * 106.37328 * 42.22222 * 12 11 10 15 14 C 1.49819 * 129.43987 * 0.02562 * 10 2 1 16 15 H 1.08997 * 118.07284 * 359.77882 * 15 10 2 17 16 C 1.54460 * 103.73005 * 224.06172 * 15 10 2 18 17 H 1.08996 * 114.45825 * 182.27660 * 17 15 10 19 18 N 1.46505 * 114.45395 * 48.87070 * 17 15 10 20 19 C 1.34770 * 120.00310 * 154.99797 * 19 17 15 21 20 O 1.21599 * 120.00200 * 0.02562 * 20 19 17 22 21 C 1.47511 * 120.00269 * 180.02562 * 20 19 17 23 22 N 1.31170 * 122.57929 * 0.28883 * 22 20 19 24 23 S 1.56197 * 108.93709 * 179.97438 * 23 22 20 25 24 N 1.69335 * 97.39841 * 0.02562 * 24 23 22 26 25 C 1.30925 * 106.29769 * 359.74671 * 25 24 23 27 26 O 1.35799 * 123.73359 * 179.97438 * 26 25 24 28 27 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 29 28 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 30 29 H 1.09007 * 111.44333 * 297.33343 * 11 10 2 31 30 H 1.08998 * 111.44386 * 62.31453 * 11 10 2 32 31 H 1.09006 * 114.53119 * 54.87007 * 14 12 11 33 32 H 1.08999 * 114.54081 * 188.58286 * 14 12 11 34 33 H 0.97008 * 119.99907 * 335.00457 * 19 17 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 3.3585 -1.4119 0.0135 11 6 3.3528 -2.9793 0.0212 12 1 4.3088 -3.5022 0.0501 13 6 2.2475 -3.4200 -0.9873 14 6 1.3608 -2.5699 0.0120 15 1 0.2802 -2.7125 0.0159 16 6 2.2412 -3.2869 1.0591 17 1 2.0277 -4.3493 1.1769 18 7 2.3718 -2.5738 2.3322 19 6 2.6539 -3.2550 3.4604 20 8 2.8006 -4.4614 3.4216 21 6 2.7848 -2.5370 4.7423 22 7 2.6314 -1.2382 4.8433 23 16 2.8375 -0.8178 6.3335 24 7 3.1505 -2.3618 6.9543 25 6 3.0760 -3.1874 5.9409 26 8 3.2699 -4.5275 6.0441 27 1 2.5930 1.3630 0.8901 28 1 2.5930 1.3630 -0.8899 29 1 3.8325 -1.0195 -0.8862 30 1 3.8244 -1.0105 0.9135 31 1 2.3578 -3.0054 -1.9894 32 1 2.0272 -4.4875 -0.9797 33 1 2.2550 -1.6113 2.3632 RHF calculation, no. of doubly occupied orbitals= 65 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300034166755.mol2 34 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 20:19:27 Heat of formation + Delta-G solvation = 329.837307 kcal Electronic energy + Delta-G solvation = -33481.262198 eV Core-core repulsion = 27681.308393 eV Total energy + Delta-G solvation = -5799.953805 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 361.053 amu Computer time = 28.68 seconds Orbital eigenvalues (eV) -43.98061 -42.76204 -41.13455 -40.69779 -40.43393 -40.17519 -39.41770 -39.29453 -39.23184 -38.45493 -35.75858 -35.17644 -33.87669 -30.04316 -29.67034 -29.04692 -26.41193 -24.23915 -23.96403 -22.46035 -22.12458 -21.08149 -20.30862 -19.85380 -18.80775 -18.64162 -18.22559 -17.93011 -16.88299 -16.54126 -16.38513 -15.89174 -15.75689 -15.20698 -15.02286 -14.78338 -14.07930 -13.87513 -13.70092 -13.63864 -13.55837 -13.28418 -13.24848 -12.81781 -12.51138 -12.28151 -11.96628 -11.69992 -11.63334 -11.60143 -11.31524 -10.96926 -10.88766 -10.65164 -10.38416 -10.13847 -9.99822 -9.85787 -9.70287 -9.45389 -9.39951 -9.17126 -8.88736 -8.25951 -8.16723 -5.42362 -2.45834 -2.31374 -1.66973 -1.52739 -0.70200 -0.64726 0.24080 0.85337 0.94199 1.42424 1.56539 2.00821 2.42741 3.01562 3.05370 3.14733 3.27901 3.30304 3.34359 3.44801 3.84886 4.01691 4.10762 4.31663 4.45968 4.59199 4.64593 4.70083 4.89094 4.97454 5.07761 5.20036 5.63502 6.11299 6.19978 7.16966 Molecular weight = 361.05amu Principal moments of inertia in cm(-1) A = 0.010866 B = 0.003938 C = 0.003103 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2576.149815 B = 7107.839138 C = 9020.060328 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.492 6.492 2 C 0.508 3.492 3 C 0.405 3.595 4 F -0.320 7.320 5 F -0.511 7.511 6 F -0.687 7.687 7 F -0.469 7.469 8 F -0.675 7.675 9 N -0.632 5.632 10 C 0.070 3.930 11 C -0.092 4.092 12 H 0.177 0.823 13 C -0.132 4.132 14 C 0.074 3.926 15 H 0.108 0.892 16 C 0.111 3.889 17 H 0.179 0.821 18 N -0.661 5.661 19 C 0.559 3.441 20 O -0.474 6.474 21 C 0.291 3.709 22 N -0.642 5.642 23 S 1.444 4.556 24 N -0.481 5.481 25 C 0.370 3.630 26 O -0.143 6.143 27 H 0.142 0.858 28 H 0.116 0.884 29 H 0.095 0.905 30 H 0.109 0.891 31 H 0.078 0.922 32 H 0.154 0.846 33 H 0.418 0.582 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.271 -42.732 35.556 60.657 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 -0.362 6.362 2 C 0.294 3.706 3 C 0.354 3.646 4 F -0.320 7.320 5 F -0.509 7.509 6 F -0.685 7.685 7 F -0.467 7.467 8 F -0.671 7.671 9 N -0.373 5.373 10 C -0.050 4.050 11 C -0.111 4.111 12 H 0.194 0.806 13 C -0.170 4.170 14 C -0.028 4.028 15 H 0.126 0.874 16 C 0.007 3.993 17 H 0.196 0.804 18 N -0.312 5.312 19 C 0.336 3.664 20 O -0.346 6.346 21 C 0.104 3.896 22 N -0.478 5.478 23 S 1.453 4.547 24 N -0.362 5.362 25 C 0.143 3.857 26 O -0.025 6.025 27 H 0.160 0.840 28 H 0.134 0.866 29 H 0.113 0.887 30 H 0.127 0.873 31 H 0.097 0.903 32 H 0.172 0.828 33 H 0.256 0.744 Dipole moment (debyes) X Y Z Total from point charges 23.641 -42.692 36.279 60.809 hybrid contribution -1.150 0.835 -1.299 1.925 sum 22.491 -41.857 34.981 59.004 Atomic orbital electron populations 1.90839 1.15799 1.84757 1.44787 1.19998 0.88367 0.84179 0.78047 1.26866 0.71795 0.61644 1.04279 1.99923 1.94928 1.39521 1.97581 1.99877 1.90120 1.67542 1.93364 1.99920 1.99912 1.86702 1.81918 1.99867 1.91855 1.60227 1.94711 1.99892 1.96602 1.83557 1.87023 1.49327 1.09812 1.02500 1.75708 1.23782 0.78538 0.97757 1.04945 1.24953 0.99712 0.91910 0.94490 0.80586 1.24731 0.93449 1.01582 0.97234 1.24861 0.99628 0.78913 0.99441 0.87413 1.24579 0.97548 0.98924 0.78207 0.80374 1.46271 1.64263 1.13271 1.07410 1.16902 0.81328 0.86545 0.81618 1.91104 1.48128 1.11562 1.83761 1.25525 0.74834 0.88587 1.00667 1.73100 1.23408 1.16146 1.35115 1.83722 0.92492 1.00453 0.77987 1.77660 1.19370 1.10314 1.28865 1.21578 0.86351 0.92065 0.85675 1.94193 1.09901 1.07528 1.90859 0.84046 0.86583 0.88682 0.87299 0.90315 0.82812 0.74400 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 687. 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 -0.49 -35.38 13.00 -3.04 -0.04 -35.42 16 2 C 0.51 28.50 7.29 87.66 0.64 29.14 16 3 C 0.40 27.61 4.93 71.24 0.35 27.96 16 4 F -0.32 -37.95 16.66 44.97 0.75 -37.21 16 5 F -0.51 -54.85 13.72 44.97 0.62 -54.23 16 6 F -0.69 -73.05 15.87 44.97 0.71 -72.34 16 7 F -0.47 -47.10 13.70 44.97 0.62 -46.48 16 8 F -0.68 -75.61 15.88 44.97 0.71 -74.90 16 9 N -0.63 -19.72 2.61 -784.25 -2.05 -21.77 16 10 C 0.07 1.07 6.40 87.17 0.56 1.63 16 11 C -0.09 -0.42 6.26 -11.73 -0.07 -0.50 16 12 H 0.18 -0.62 8.14 -2.39 -0.02 -0.64 16 13 C -0.13 -1.18 8.02 31.20 0.25 -0.93 16 14 C 0.07 1.47 6.32 42.73 0.27 1.74 16 15 H 0.11 2.70 8.14 -2.39 -0.02 2.68 16 16 C 0.11 0.73 4.06 43.89 0.18 0.91 16 17 H 0.18 0.17 7.17 -2.39 -0.02 0.15 16 18 N -0.66 -3.86 4.83 -451.01 -2.18 -6.04 16 19 C 0.56 -0.10 7.81 86.69 0.68 0.57 16 20 O -0.47 -1.59 15.31 13.46 0.21 -1.38 16 21 C 0.29 -2.46 6.69 41.98 0.28 -2.18 16 22 N -0.64 6.20 10.83 -77.91 -0.84 5.35 16 23 S 1.44 -31.75 24.20 -56.49 -1.37 -33.12 16 24 N -0.48 8.32 12.18 -177.23 -2.16 6.17 16 25 C 0.37 -4.18 8.19 85.12 0.70 -3.48 16 26 O -0.14 0.56 17.64 -73.81 -1.30 -0.74 16 27 H 0.14 7.90 7.65 -2.38 -0.02 7.88 16 28 H 0.12 7.29 7.65 -2.39 -0.02 7.27 16 29 H 0.09 1.52 8.14 -2.38 -0.02 1.50 16 30 H 0.11 1.03 7.63 -2.39 -0.02 1.01 16 31 H 0.08 1.08 8.14 -2.38 -0.02 1.06 16 32 H 0.15 0.16 7.89 -2.39 -0.02 0.14 16 33 H 0.42 4.42 6.82 -92.70 -0.63 3.79 16 Total: -1.00 -289.12 319.76 -3.29 -292.41 By element: Atomic # 1 Polarization: 25.64 SS G_CDS: -0.80 Total: 24.84 kcal Atomic # 6 Polarization: 51.03 SS G_CDS: 3.83 Total: 54.85 kcal Atomic # 7 Polarization: -9.06 SS G_CDS: -7.23 Total: -16.29 kcal Atomic # 8 Polarization: -36.41 SS G_CDS: -1.14 Total: -37.54 kcal Atomic # 9 Polarization: -288.57 SS G_CDS: 3.41 Total: -285.16 kcal Atomic # 16 Polarization: -31.75 SS G_CDS: -1.37 Total: -33.12 kcal Total: -289.12 -3.29 -292.41 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. REAL300034166755.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 622.246 kcal (2) G-P(sol) polarization free energy of solvation -289.117 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 333.128 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.291 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -292.408 kcal (6) G-S(sol) free energy of system = (1) + (5) 329.837 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.69 seconds