Wall clock time and date at job start Thu Jan 16 2020 19:14:36 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 N 1.46506 * 1 3 3 C 1.34771 * 119.99594 * 2 1 4 4 O 1.21283 * 120.00089 * 179.97438 * 3 2 1 5 5 C 1.50702 * 120.00335 * 0.02562 * 3 2 1 6 Xx 1.81004 * 109.47123 * 179.97438 * 5 3 2 7 6 F 5.50587 * 112.90203 * 0.02562 * 2 1 3 8 7 F 1.60996 * 90.00009 * 314.99738 * 6 5 3 9 8 F 1.60996 * 89.99991 * 134.99738 * 6 5 3 10 9 F 1.60994 * 89.99976 * 44.99744 * 6 5 3 11 10 F 1.61006 * 89.99786 * 224.99801 * 6 5 3 12 11 C 1.46501 * 120.00098 * 179.97438 * 2 1 3 13 12 C 1.53941 * 113.74106 * 323.32819 * 12 2 1 14 13 N 1.47583 * 86.11864 * 90.73770 * 13 12 2 15 14 C 1.34775 * 134.48966 * 204.63790 * 14 13 12 16 15 O 1.21588 * 120.00264 * 0.02562 * 15 14 13 17 16 C 1.47517 * 119.99490 * 179.97438 * 15 14 13 18 17 N 1.31167 * 122.58107 * 0.29588 * 17 15 14 19 18 S 1.56187 * 108.93949 * 179.97438 * 18 17 15 20 19 N 1.69345 * 97.40097 * 359.97438 * 19 18 17 21 20 C 1.30928 * 106.29028 * 359.74953 * 20 19 18 22 21 O 1.35799 * 123.73448 * 179.97438 * 21 20 19 23 22 C 1.47574 * 91.01146 * 24.63928 * 14 13 12 24 23 H 1.09001 * 109.47060 * 90.00388 * 1 2 3 25 24 H 1.09004 * 109.47073 * 209.99877 * 1 2 3 26 25 H 1.09000 * 109.47212 * 329.99960 * 1 2 3 27 26 H 1.09000 * 109.47188 * 299.99755 * 5 3 2 28 27 H 1.08996 * 109.47042 * 59.99980 * 5 3 2 29 28 H 1.09000 * 112.94379 * 191.59591 * 12 2 1 30 29 H 1.09007 * 113.76793 * 205.03942 * 13 12 2 31 30 H 1.09001 * 113.77314 * 336.43626 * 13 12 2 32 31 H 1.09005 * 113.76903 * 221.06053 * 23 14 13 33 32 H 1.09008 * 113.77231 * 89.66265 * 23 14 13 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 7 1.4651 0.0000 0.0000 3 6 2.1388 1.1672 0.0000 4 8 3.3517 1.1673 0.0005 5 6 1.3853 2.4723 0.0006 6 9 3.6077 5.0719 0.0023 7 9 3.4268 3.1079 1.1393 8 9 1.6962 4.5883 -1.1369 9 9 3.4268 3.1088 -1.1375 10 9 1.6961 4.5874 1.1400 11 6 2.1976 -1.2687 0.0006 12 6 1.5287 -2.3702 0.8426 13 7 0.8246 -2.7509 -0.3973 14 6 -0.3331 -3.3851 -0.6693 15 8 -1.0399 -3.7767 0.2392 16 6 -0.7433 -3.6030 -2.0695 17 7 -0.0181 -3.2061 -3.0878 18 16 -0.7469 -3.5980 -4.4125 19 7 -2.0988 -4.3352 -3.7078 20 6 -1.9284 -4.2530 -2.4122 21 8 -2.8127 -4.7381 -1.5030 22 6 1.8973 -2.1583 -1.2194 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3633 -0.8900 0.5138 25 1 -0.3634 0.8900 0.5138 26 1 0.7583 2.5303 -0.8892 27 1 0.7590 2.5298 0.8908 28 1 3.2616 -1.1450 0.2023 29 1 2.2226 -3.1290 1.2045 30 1 0.8698 -1.9881 1.6224 31 1 1.5328 -1.6068 -2.0861 32 1 2.6996 -2.8548 -1.4634 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 REAL300033159797.mol2 33 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 19:14:36 Heat of formation + Delta-G solvation = 312.064038 kcal Electronic energy + Delta-G solvation = -31702.639704 eV Core-core repulsion = 26030.141333 eV Total energy + Delta-G solvation = -5672.498371 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 14.28 seconds Orbital eigenvalues (eV) -43.88565 -42.11293 -41.12027 -40.59285 -40.10435 -39.98770 -39.55674 -39.47671 -39.10259 -38.29290 -35.87261 -35.42866 -31.92735 -29.98745 -29.11575 -27.92173 -27.36159 -24.61342 -22.97745 -22.07669 -21.54026 -20.05166 -19.15525 -18.80241 -18.56050 -18.27358 -17.73855 -17.20070 -16.82665 -16.57087 -15.84300 -15.12246 -15.07267 -14.82777 -14.69509 -14.37994 -14.01928 -13.69335 -13.58560 -13.52964 -13.47558 -13.24427 -13.09945 -12.75487 -12.40625 -11.81570 -11.67267 -11.58640 -11.22070 -10.92717 -10.44580 -10.37453 -10.26865 -10.24831 -10.04099 -9.87742 -9.77184 -9.70496 -9.45300 -9.20880 -8.89899 -8.34003 -8.18181 -5.35957 -2.47677 -2.24949 -1.62244 -1.40750 -0.62822 -0.61316 0.25029 0.83425 0.95336 1.53362 1.61720 1.92946 2.12410 3.16049 3.19966 3.29205 3.32549 3.42432 3.81935 3.84023 3.92260 4.02804 4.19969 4.37166 4.46157 4.49153 4.59572 4.66825 4.79357 5.50151 5.83361 6.01596 6.04670 7.25199 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.018329 B = 0.003066 C = 0.002923 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1527.253138 B = 9129.882046 C = 9576.037834 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.054 3.946 2 N -0.597 5.597 3 C 0.482 3.518 4 O -0.480 6.480 5 C 0.403 3.597 6 F -0.324 7.324 7 F -0.526 7.526 8 F -0.657 7.657 9 F -0.499 7.499 10 F -0.658 7.658 11 C 0.081 3.919 12 C 0.114 3.886 13 N -0.575 5.575 14 C 0.566 3.434 15 O -0.499 6.499 16 C 0.299 3.701 17 N -0.625 5.625 18 S 1.459 4.541 19 N -0.500 5.500 20 C 0.369 3.631 21 O -0.165 6.165 22 C 0.105 3.895 23 H 0.092 0.908 24 H 0.108 0.892 25 H 0.062 0.938 26 H 0.134 0.866 27 H 0.121 0.879 28 H 0.113 0.887 29 H 0.159 0.841 30 H 0.101 0.899 31 H 0.120 0.880 32 H 0.165 0.835 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -26.150 -63.273 -25.572 73.083 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 -0.087 4.087 2 N -0.337 5.337 3 C 0.267 3.733 4 O -0.348 6.348 5 C 0.353 3.647 6 F -0.323 7.323 7 F -0.522 7.522 8 F -0.654 7.654 9 F -0.497 7.497 10 F -0.655 7.655 11 C -0.024 4.024 12 C -0.007 4.007 13 N -0.311 5.311 14 C 0.347 3.653 15 O -0.373 6.373 16 C 0.113 3.887 17 N -0.462 5.462 18 S 1.469 4.531 19 N -0.381 5.381 20 C 0.143 3.857 21 O -0.047 6.047 22 C -0.017 4.017 23 H 0.110 0.890 24 H 0.126 0.874 25 H 0.081 0.919 26 H 0.152 0.848 27 H 0.139 0.861 28 H 0.131 0.869 29 H 0.176 0.824 30 H 0.119 0.881 31 H 0.138 0.862 32 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges -26.087 -63.586 -26.162 73.540 hybrid contribution 0.216 1.446 2.088 2.549 sum -25.870 -62.140 -24.074 71.486 Atomic orbital electron populations 1.22327 0.77115 1.04886 1.04345 1.47397 1.07608 1.02219 1.76472 1.20474 0.89048 0.85334 0.78477 1.90864 1.15428 1.85786 1.42708 1.27427 0.71348 0.62010 1.03944 1.99929 1.57994 1.85518 1.88909 1.99869 1.81819 1.94588 1.75939 1.99880 1.83487 1.94550 1.87526 1.99871 1.95931 1.90030 1.63854 1.99901 1.76585 1.92018 1.97024 1.22781 0.98870 0.81670 0.99031 1.24177 0.94050 0.94582 0.87908 1.50445 1.17318 1.49308 1.13983 1.16524 0.82800 0.81432 0.84590 1.91165 1.52612 1.49818 1.43682 1.25249 0.87010 0.78110 0.98327 1.73128 1.36780 1.26676 1.09664 1.83452 0.78881 0.88235 1.02574 1.77636 1.28171 1.22801 1.09499 1.21684 0.88704 0.86753 0.88608 1.94218 1.38482 1.17615 1.54337 1.24454 0.88026 0.93625 0.95548 0.88990 0.87380 0.91904 0.84844 0.86137 0.86875 0.82388 0.88101 0.86161 0.81786 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 295. 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 0.05 0.91 9.37 127.77 1.20 2.10 16 2 N -0.60 -17.20 3.09 -828.31 -2.56 -19.76 16 3 C 0.48 26.81 7.00 87.66 0.61 27.43 16 4 O -0.48 -33.81 11.95 -3.04 -0.04 -33.84 16 5 C 0.40 28.25 4.02 71.24 0.29 28.53 16 6 F -0.32 -39.31 16.66 44.97 0.75 -38.56 16 7 F -0.53 -56.87 13.71 44.97 0.62 -56.25 16 8 F -0.66 -72.84 15.88 44.97 0.71 -72.13 16 9 F -0.50 -52.46 13.71 44.97 0.62 -51.84 16 10 F -0.66 -74.41 15.87 44.97 0.71 -73.69 16 11 C 0.08 1.25 4.52 46.74 0.21 1.46 16 12 C 0.11 0.50 7.85 86.48 0.68 1.18 16 13 N -0.58 0.96 2.41 -840.96 -2.02 -1.06 16 14 C 0.57 -2.46 7.72 86.69 0.67 -1.79 16 15 O -0.50 -2.07 16.45 13.49 0.22 -1.85 16 16 C 0.30 -4.63 6.68 41.98 0.28 -4.35 16 17 N -0.63 13.93 9.34 -77.93 -0.73 13.20 16 18 S 1.46 -48.28 24.20 -56.49 -1.37 -49.64 16 19 N -0.50 11.49 12.18 -177.22 -2.16 9.34 16 20 C 0.37 -5.72 8.19 85.12 0.70 -5.03 16 21 O -0.17 0.79 17.64 -73.81 -1.30 -0.51 16 22 C 0.11 -0.06 7.32 86.48 0.63 0.57 16 23 H 0.09 0.78 8.14 -2.39 -0.02 0.76 16 24 H 0.11 0.94 5.46 -2.38 -0.01 0.93 16 25 H 0.06 1.40 6.44 -2.39 -0.02 1.38 16 26 H 0.13 8.01 7.61 -2.39 -0.02 7.99 16 27 H 0.12 7.63 6.91 -2.39 -0.02 7.62 16 28 H 0.11 2.58 7.24 -2.39 -0.02 2.56 16 29 H 0.16 -0.28 8.14 -2.38 -0.02 -0.30 16 30 H 0.10 0.73 7.23 -2.39 -0.02 0.71 16 31 H 0.12 -0.29 7.33 -2.38 -0.02 -0.31 16 32 H 0.16 -1.36 8.14 -2.38 -0.02 -1.38 16 Total: -1.00 -305.09 308.40 -1.45 -306.54 By element: Atomic # 1 Polarization: 20.13 SS G_CDS: -0.17 Total: 19.96 kcal Atomic # 6 Polarization: 44.84 SS G_CDS: 5.27 Total: 50.11 kcal Atomic # 7 Polarization: 9.18 SS G_CDS: -7.47 Total: 1.72 kcal Atomic # 8 Polarization: -35.09 SS G_CDS: -1.12 Total: -36.20 kcal Atomic # 9 Polarization: -295.89 SS G_CDS: 3.41 Total: -292.48 kcal Atomic # 16 Polarization: -48.28 SS G_CDS: -1.37 Total: -49.64 kcal Total: -305.09 -1.45 -306.54 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. REAL300033159797.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 618.607 kcal (2) G-P(sol) polarization free energy of solvation -305.095 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 313.512 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.448 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -306.543 kcal (6) G-S(sol) free energy of system = (1) + (5) 312.064 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.28 seconds