Wall clock time and date at job start Wed Jan 15 2020 13:50:32 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 1.61006 * 90.00080 * 45.00098 * 4 3 2 7 6 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 8 7 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 9 8 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.47015 * 125.65208 * 180.30929 * 10 2 1 12 11 C 1.54316 * 107.27384 * 178.90709 * 11 10 2 13 12 C 1.55160 * 102.94372 * 337.80971 * 12 11 10 14 13 H 1.08999 * 110.99928 * 277.42695 * 13 12 11 15 14 N 1.46498 * 111.00535 * 153.61722 * 13 12 11 16 15 C 1.34766 * 120.00446 * 86.45439 * 15 13 12 17 16 O 1.21599 * 119.99763 * 359.97438 * 16 15 13 18 17 C 1.47510 * 120.00179 * 179.97438 * 16 15 13 19 18 N 1.31175 * 122.58013 * 0.28681 * 18 16 15 20 19 S 1.56195 * 108.93523 * 179.97438 * 19 18 16 21 20 N 1.69335 * 97.40045 * 0.02562 * 20 19 18 22 21 C 1.30924 * 106.29909 * 359.74695 * 21 20 19 23 22 O 1.35796 * 123.73716 * 179.97438 * 22 21 20 24 23 C 1.47426 * 125.64505 * 0.02562 * 10 2 1 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 1.09006 * 109.88398 * 298.32551 * 11 10 2 28 27 H 1.08999 * 109.88226 * 59.48616 * 11 10 2 29 28 H 1.09006 * 110.72408 * 96.17088 * 12 11 10 30 29 H 1.09002 * 110.72156 * 219.44296 * 12 11 10 31 30 H 0.97003 * 119.99367 * 266.45075 * 15 13 12 32 31 H 1.09000 * 110.55710 * 323.06329 * 24 10 2 33 32 H 1.08998 * 110.07601 * 85.31782 * 24 10 2 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 -0.0757 1.9413 1.1376 6 9 1.6557 3.4205 -1.1390 7 9 1.6549 3.4209 1.1379 8 9 -0.0747 1.9407 -1.1394 9 7 1.8868 -1.1671 0.0057 10 6 3.3498 -1.3118 0.0128 11 6 3.6607 -2.8230 0.0457 12 6 2.3577 -3.4333 0.6262 13 1 2.3477 -3.3702 1.7143 14 7 2.1832 -4.8183 0.1818 15 6 2.7547 -5.8247 0.8722 16 8 3.4158 -5.5831 1.8639 17 6 2.5785 -7.2193 0.4251 18 7 1.8811 -7.5369 -0.6395 19 16 1.9047 -9.0886 -0.8165 20 7 2.8599 -9.4478 0.5347 21 6 3.1447 -8.3011 1.0987 22 8 3.9002 -8.1793 2.2205 23 6 1.2790 -2.5102 0.0117 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 3.7708 -0.8662 -0.8885 27 1 3.7658 -0.8284 0.8968 28 1 3.8486 -3.2000 -0.9597 29 1 4.5078 -3.0283 0.7002 30 1 1.6561 -5.0110 -0.6094 31 1 0.3777 -2.5197 0.6247 32 1 1.0489 -2.8214 -1.0073 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032261202.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:50:32 Heat of formation + Delta-G solvation = 235.922251 kcal Electronic energy + Delta-G solvation = -30603.080928 eV Core-core repulsion = 24927.280801 eV Total energy + Delta-G solvation = -5675.800127 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 20.53 seconds Orbital eigenvalues (eV) -44.25260 -44.08694 -43.90096 -43.80939 -43.20653 -41.79595 -41.15909 -39.66874 -38.56287 -35.67945 -34.65633 -32.73775 -32.10863 -30.99536 -29.34967 -27.14150 -24.65272 -23.12332 -21.83463 -20.99864 -20.62271 -19.56960 -18.97287 -18.39924 -18.10293 -17.15232 -16.88256 -16.59734 -15.80104 -15.52084 -15.25107 -15.03818 -14.95338 -14.85900 -14.59797 -14.55425 -14.48727 -14.23835 -14.08361 -13.95207 -13.87485 -13.73222 -13.61619 -13.55690 -13.45807 -13.34622 -13.16992 -13.05819 -12.72100 -12.57721 -12.36753 -12.19923 -11.90296 -11.64845 -11.57436 -11.34121 -11.06561 -11.01081 -10.57411 -10.21087 -10.09588 -9.87090 -8.56918 -5.01312 -4.54192 -2.89338 -0.41904 0.74954 0.79639 0.92002 1.32024 1.56331 2.07119 2.43718 2.50829 3.00791 3.10012 3.27553 3.49945 3.85978 3.92263 4.00400 4.15516 4.20204 4.49713 4.59525 4.64520 4.67754 4.72653 5.04533 5.10827 5.41426 5.79555 6.18927 6.31843 6.52777 7.10498 7.21177 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.028429 B = 0.002195 C = 0.002132 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 984.656493 B =12751.475245 C =13130.338532 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.511 6.511 2 C 0.480 3.520 3 C 0.384 3.616 4 F -0.240 7.240 5 F -0.138 7.138 6 F -0.183 7.183 7 F -0.189 7.189 8 F -0.131 7.131 9 N -0.589 5.589 10 C 0.076 3.924 11 C -0.143 4.143 12 C 0.127 3.873 13 H 0.090 0.910 14 N -0.695 5.695 15 C 0.611 3.389 16 O -0.545 6.545 17 C -0.084 4.084 18 N -0.470 5.470 19 S 0.511 5.489 20 N -0.645 5.645 21 C 0.355 3.645 22 O -0.730 6.730 23 C 0.114 3.886 24 H 0.248 0.752 25 H 0.254 0.746 26 H 0.138 0.862 27 H 0.124 0.876 28 H 0.094 0.906 29 H 0.087 0.913 30 H 0.417 0.583 31 H 0.083 0.917 32 H 0.102 0.898 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.988 18.420 -10.833 21.462 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 -0.388 6.388 2 C 0.266 3.734 3 C 0.341 3.659 4 F -0.240 7.240 5 F -0.137 7.137 6 F -0.182 7.182 7 F -0.187 7.187 8 F -0.130 7.130 9 N -0.324 5.324 10 C -0.044 4.044 11 C -0.182 4.182 12 C 0.021 3.979 13 H 0.108 0.892 14 N -0.350 5.350 15 C 0.393 3.607 16 O -0.421 6.421 17 C -0.273 4.273 18 N -0.320 5.320 19 S 0.551 5.449 20 N -0.518 5.518 21 C 0.138 3.862 22 O -0.643 6.643 23 C -0.009 4.009 24 H 0.265 0.735 25 H 0.270 0.730 26 H 0.156 0.844 27 H 0.142 0.858 28 H 0.113 0.887 29 H 0.106 0.894 30 H 0.254 0.746 31 H 0.101 0.899 32 H 0.120 0.880 Dipole moment (debyes) X Y Z Total from point charges 1.320 17.452 -10.976 20.659 hybrid contribution -0.333 0.852 1.068 1.406 sum 0.987 18.304 -9.908 20.837 Atomic orbital electron populations 1.91070 1.14627 1.85021 1.48047 1.20212 0.88791 0.84726 0.79667 1.32554 0.60535 0.54908 1.17859 1.99999 1.63059 1.60960 1.99995 1.99920 1.76762 1.39627 1.97363 1.99918 1.39704 1.83066 1.95463 1.99918 1.39845 1.83617 1.95364 1.99921 1.76026 1.39580 1.97480 1.48196 1.09861 1.03094 1.71249 1.22970 0.76312 0.97620 1.07489 1.23082 0.97369 0.94223 1.03514 1.22070 0.96136 0.79495 1.00158 0.89224 1.45369 1.53943 1.04652 1.31012 1.16779 0.79031 0.82648 0.82283 1.90791 1.40717 1.83643 1.26900 1.22581 1.08318 0.98723 0.97641 1.71961 1.19306 1.21565 1.19147 1.81063 1.42851 0.93874 1.27124 1.77100 1.31770 1.26857 1.16120 1.21198 0.88060 0.86144 0.90759 1.93854 1.52310 1.91438 1.26671 1.22354 0.95879 0.79395 1.03228 0.73528 0.72979 0.84420 0.85828 0.88741 0.89405 0.74552 0.89861 0.87961 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 533. 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 -0.51 -11.10 12.72 -3.04 -0.04 -11.13 16 2 C 0.48 3.94 7.17 87.66 0.63 4.57 16 3 C 0.38 -0.07 4.66 71.24 0.33 0.26 16 4 F -0.24 -8.82 16.66 44.97 0.75 -8.07 16 5 F -0.14 -3.86 13.70 44.97 0.62 -3.24 16 6 F -0.18 -3.73 15.88 44.97 0.71 -3.01 16 7 F -0.19 -4.03 15.87 44.97 0.71 -3.32 16 8 F -0.13 -3.53 13.72 44.97 0.62 -2.91 16 9 N -0.59 -2.78 3.33 -812.23 -2.70 -5.48 16 10 C 0.08 -0.19 6.49 86.73 0.56 0.38 16 11 C -0.14 -1.33 6.65 31.78 0.21 -1.11 16 12 C 0.13 2.20 3.30 46.31 0.15 2.35 16 13 H 0.09 1.96 7.73 -2.39 -0.02 1.94 16 14 N -0.70 -18.35 5.23 -439.49 -2.30 -20.65 16 15 C 0.61 25.69 7.81 86.69 0.68 26.37 16 16 O -0.55 -27.57 15.47 13.46 0.21 -27.36 16 17 C -0.08 -4.02 6.69 41.98 0.28 -3.74 16 18 N -0.47 -18.48 10.83 -77.90 -0.84 -19.32 16 19 S 0.51 19.76 24.20 -56.49 -1.37 18.39 16 20 N -0.65 -35.20 12.18 -177.22 -2.16 -37.36 16 21 C 0.35 21.36 8.19 85.12 0.70 22.05 16 22 O -0.73 -52.95 17.64 -73.78 -1.30 -54.25 16 23 C 0.11 1.31 6.52 86.78 0.57 1.87 16 24 H 0.25 -3.01 7.65 -2.38 -0.02 -3.03 16 25 H 0.25 -3.42 7.65 -2.39 -0.02 -3.44 16 26 H 0.14 -1.53 8.14 -2.38 -0.02 -1.55 16 27 H 0.12 -1.05 8.14 -2.39 -0.02 -1.07 16 28 H 0.09 0.83 8.14 -2.38 -0.02 0.81 16 29 H 0.09 1.14 8.14 -2.39 -0.02 1.12 16 30 H 0.42 9.29 8.01 -92.71 -0.74 8.54 16 31 H 0.08 1.27 8.04 -2.39 -0.02 1.25 16 32 H 0.10 0.96 8.00 -2.39 -0.02 0.94 16 Total: -1.00 -115.31 314.55 -3.90 -119.21 By element: Atomic # 1 Polarization: 6.43 SS G_CDS: -0.91 Total: 5.52 kcal Atomic # 6 Polarization: 48.90 SS G_CDS: 4.11 Total: 53.00 kcal Atomic # 7 Polarization: -74.82 SS G_CDS: -8.00 Total: -82.82 kcal Atomic # 8 Polarization: -91.61 SS G_CDS: -1.13 Total: -92.75 kcal Atomic # 9 Polarization: -23.96 SS G_CDS: 3.41 Total: -20.55 kcal Atomic # 16 Polarization: 19.76 SS G_CDS: -1.37 Total: 18.39 kcal Total: -115.31 -3.90 -119.21 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. REAL300032261202.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 355.127 kcal (2) G-P(sol) polarization free energy of solvation -115.308 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 239.819 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.897 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.205 kcal (6) G-S(sol) free energy of system = (1) + (5) 235.922 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.53 seconds