Wall clock time and date at job start Thu Jan 16 2020 19:06:09 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 C 1.53006 * 1 3 3 H 1.09001 * 109.46801 * 2 1 4 4 C 1.52997 * 109.47127 * 239.99728 * 2 1 3 5 5 N 1.46503 * 109.47014 * 184.99892 * 4 2 1 6 6 C 1.34778 * 119.99700 * 179.97438 * 5 4 2 7 7 O 1.21593 * 120.00055 * 0.02562 * 6 5 4 8 8 C 1.47506 * 119.99750 * 180.02562 * 6 5 4 9 9 N 1.31177 * 122.57883 * 0.29887 * 8 6 5 10 10 S 1.56194 * 108.93420 * 179.97438 * 9 8 6 11 11 N 1.69339 * 97.40270 * 0.02562 * 10 9 8 12 12 C 1.30927 * 106.29481 * 359.74782 * 11 10 9 13 13 O 1.35792 * 123.73623 * 180.02562 * 12 11 10 14 14 N 1.46500 * 109.46998 * 119.99942 * 2 1 3 15 15 C 1.34773 * 119.99910 * 275.00232 * 14 2 1 16 16 O 1.21288 * 120.00271 * 359.97438 * 15 14 2 17 17 C 1.50699 * 119.99928 * 179.97438 * 15 14 2 18 Xx 1.81000 * 109.47331 * 179.97438 * 17 15 14 19 18 F 6.49543 * 100.95400 * 76.68245 * 2 1 3 20 19 F 1.60997 * 90.00296 * 315.00130 * 18 17 15 21 20 F 1.61007 * 90.00142 * 134.99878 * 18 17 15 22 21 F 1.61008 * 89.99999 * 45.00105 * 18 17 15 23 22 F 1.60997 * 90.00321 * 225.00060 * 18 17 15 24 23 H 1.09001 * 109.47002 * 59.99846 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00112 * 1 2 3 27 26 H 1.08998 * 109.47192 * 305.00392 * 4 2 1 28 27 H 1.08998 * 109.46934 * 65.00238 * 4 2 1 29 28 H 0.96997 * 120.00215 * 0.02562 * 5 4 2 30 29 H 0.96995 * 120.00293 * 94.99410 * 14 2 1 31 30 H 1.09000 * 109.47712 * 299.99892 * 17 15 14 32 31 H 1.08995 * 109.47183 * 60.00106 * 17 15 14 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 6 1.5301 0.0000 0.0000 3 1 1.8933 1.0277 0.0000 4 6 2.0401 -0.7213 -1.2492 5 7 3.5001 -0.8264 -1.1905 6 6 4.1731 -1.4292 -2.1906 7 8 3.5684 -1.8855 -3.1418 8 6 5.6431 -1.5356 -2.1313 9 7 6.3452 -1.0666 -1.1273 10 16 7.8584 -1.3499 -1.3911 11 7 7.6777 -2.1279 -2.8843 12 6 6.3929 -2.1468 -3.1356 13 8 5.8512 -2.6939 -4.2541 14 7 2.0184 -0.6906 1.1962 15 6 2.1470 -0.0182 2.3571 16 8 1.8590 1.1587 2.4115 17 6 2.6488 -0.7288 3.5877 18 9 2.7643 1.4689 6.2056 19 9 3.3916 1.5366 4.0175 20 9 2.0293 -0.6677 5.9289 21 9 1.2526 0.9883 4.5729 22 9 4.1682 -0.1194 5.3733 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5139 0.8900 26 1 1.6054 -1.7198 -1.2951 27 1 1.7517 -0.1584 -2.1369 28 1 3.9825 -0.4628 -0.4316 29 1 2.2490 -1.6317 1.1527 30 1 1.9759 -1.5506 3.8326 31 1 3.6479 -1.1213 3.3987 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300033137673.mol2 32 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 19:06:09 Heat of formation + Delta-G solvation = 219.884898 kcal Electronic energy + Delta-G solvation = -29559.642678 eV Core-core repulsion = 24011.373260 eV Total energy + Delta-G solvation = -5548.269418 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 337.053 amu Computer time = 14.23 seconds Orbital eigenvalues (eV) -44.24594 -44.08563 -43.86835 -43.78353 -43.17867 -41.60684 -41.10757 -39.45390 -37.67217 -35.30669 -34.52688 -33.07499 -32.17253 -30.07536 -28.33715 -26.26353 -23.07782 -22.27950 -21.99805 -20.84825 -19.52968 -19.12406 -18.43447 -17.57912 -17.34797 -16.89265 -16.61935 -15.74953 -15.61981 -15.22486 -15.06848 -14.95507 -14.85964 -14.60667 -14.49744 -14.07998 -14.04811 -13.91504 -13.90684 -13.71151 -13.60606 -13.57911 -13.52827 -13.42141 -13.31844 -13.12898 -12.99888 -12.56321 -12.34734 -12.18066 -12.12552 -11.63776 -11.52922 -11.32399 -11.04139 -10.99968 -10.61437 -10.55949 -10.16960 -9.85387 -8.55206 -4.99253 -4.52331 -2.85012 -0.39690 0.79143 0.83549 1.11077 1.33541 1.59434 2.10875 2.52280 2.79655 3.08651 3.16651 3.45732 3.88037 3.99266 4.12328 4.18668 4.47568 4.60770 4.65697 4.78589 4.89065 5.11646 5.26763 5.38223 5.86673 6.20752 6.54533 6.55517 7.12656 7.23912 Molecular weight = 337.05amu Principal moments of inertia in cm(-1) A = 0.014350 B = 0.003456 C = 0.002927 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1950.766868 B = 8099.312621 C = 9564.456287 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.158 4.158 2 C 0.149 3.851 3 H 0.093 0.907 4 C 0.112 3.888 5 N -0.705 5.705 6 C 0.606 3.394 7 O -0.549 6.549 8 C -0.083 4.083 9 N -0.468 5.468 10 S 0.509 5.491 11 N -0.646 5.646 12 C 0.354 3.646 13 O -0.732 6.732 14 N -0.688 5.688 15 C 0.468 3.532 16 O -0.502 6.502 17 C 0.377 3.623 18 F -0.243 7.243 19 F -0.129 7.129 20 F -0.190 7.190 21 F -0.129 7.129 22 F -0.189 7.189 23 H 0.081 0.919 24 H 0.085 0.915 25 H 0.061 0.939 26 H 0.093 0.907 27 H 0.084 0.916 28 H 0.414 0.586 29 H 0.431 0.569 30 H 0.253 0.747 31 H 0.242 0.758 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.775 0.323 15.668 19.601 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 -0.217 4.217 2 C 0.046 3.954 3 H 0.111 0.889 4 C -0.011 4.011 5 N -0.360 5.360 6 C 0.388 3.612 7 O -0.424 6.424 8 C -0.272 4.272 9 N -0.317 5.317 10 S 0.549 5.451 11 N -0.519 5.519 12 C 0.137 3.863 13 O -0.644 6.644 14 N -0.344 5.344 15 C 0.252 3.748 16 O -0.378 6.378 17 C 0.334 3.666 18 F -0.243 7.243 19 F -0.128 7.128 20 F -0.189 7.189 21 F -0.128 7.128 22 F -0.188 7.188 23 H 0.100 0.900 24 H 0.104 0.896 25 H 0.080 0.920 26 H 0.111 0.889 27 H 0.102 0.898 28 H 0.251 0.749 29 H 0.271 0.729 30 H 0.269 0.731 31 H 0.259 0.741 Dipole moment (debyes) X Y Z Total from point charges -11.047 0.988 15.491 19.053 hybrid contribution -0.739 0.084 -0.281 0.795 sum -11.787 1.073 15.211 19.273 Atomic orbital electron populations 1.22105 0.91499 1.04422 1.03629 1.21317 0.96299 0.97139 0.80636 0.88890 1.21893 0.78518 1.02823 0.97886 1.45566 1.07847 1.59566 1.23025 1.16830 0.83807 0.78038 0.82525 1.90810 1.68454 1.48681 1.34488 1.22587 0.97939 1.11481 0.95187 1.71956 1.11446 1.20436 1.27881 1.81123 1.04588 1.45105 1.14316 1.77109 1.20347 1.37494 1.16989 1.21227 0.86427 0.87139 0.91474 1.93858 1.77342 1.63444 1.29806 1.45792 1.66182 1.15664 1.06781 1.20632 0.80303 0.88763 0.85127 1.91063 1.47535 1.16280 1.82893 1.32585 1.15244 0.63760 0.55040 1.99999 1.91101 1.66978 1.66214 1.99920 1.96277 1.75281 1.41337 1.99918 1.98775 1.37377 1.82823 1.99920 1.80611 1.82019 1.50204 1.99919 1.77518 1.51139 1.90235 0.89987 0.89634 0.91997 0.88878 0.89810 0.74903 0.72942 0.73114 0.74134 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 357. 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 -0.16 -1.11 9.48 71.98 0.68 -0.43 16 2 C 0.15 1.37 2.73 44.99 0.12 1.49 16 3 H 0.09 1.21 7.58 -2.39 -0.02 1.20 16 4 C 0.11 1.75 5.23 86.38 0.45 2.20 16 5 N -0.70 -16.99 5.38 -466.30 -2.51 -19.50 16 6 C 0.61 24.70 7.81 86.69 0.68 25.37 16 7 O -0.55 -27.60 15.72 13.48 0.21 -27.39 16 8 C -0.08 -3.87 6.69 41.98 0.28 -3.59 16 9 N -0.47 -17.53 10.83 -77.91 -0.84 -18.37 16 10 S 0.51 19.17 24.20 -56.49 -1.37 17.81 16 11 N -0.65 -34.79 12.18 -177.23 -2.16 -36.94 16 12 C 0.35 21.01 8.19 85.12 0.70 21.70 16 13 O -0.73 -52.81 17.64 -73.73 -1.30 -54.11 16 14 N -0.69 -2.12 4.52 -442.52 -2.00 -4.11 16 15 C 0.47 3.37 7.12 87.66 0.62 4.00 16 16 O -0.50 -9.82 12.13 -3.05 -0.04 -9.86 16 17 C 0.38 0.29 5.47 71.24 0.39 0.68 16 18 F -0.24 -9.18 16.66 44.97 0.75 -8.43 16 19 F -0.13 -3.68 13.71 44.97 0.62 -3.06 16 20 F -0.19 -4.21 15.87 44.97 0.71 -3.49 16 21 F -0.13 -3.42 13.71 44.97 0.62 -2.81 16 22 F -0.19 -4.50 15.88 44.97 0.71 -3.79 16 23 H 0.08 0.59 8.14 -2.39 -0.02 0.57 16 24 H 0.08 0.32 8.14 -2.39 -0.02 0.30 16 25 H 0.06 0.60 8.14 -2.39 -0.02 0.58 16 26 H 0.09 1.29 8.14 -2.39 -0.02 1.27 16 27 H 0.08 1.54 8.14 -2.39 -0.02 1.52 16 28 H 0.41 8.22 7.63 -92.71 -0.71 7.52 16 29 H 0.43 -1.69 8.60 -92.71 -0.80 -2.48 16 30 H 0.25 -3.10 7.65 -2.39 -0.02 -3.12 16 31 H 0.24 -2.30 7.65 -2.39 -0.02 -2.32 16 Total: -1.00 -113.29 310.96 -4.32 -117.61 By element: Atomic # 1 Polarization: 6.69 SS G_CDS: -1.66 Total: 5.04 kcal Atomic # 6 Polarization: 47.50 SS G_CDS: 3.93 Total: 51.42 kcal Atomic # 7 Polarization: -71.43 SS G_CDS: -7.51 Total: -78.94 kcal Atomic # 8 Polarization: -90.23 SS G_CDS: -1.13 Total: -91.36 kcal Atomic # 9 Polarization: -24.99 SS G_CDS: 3.41 Total: -21.58 kcal Atomic # 16 Polarization: 19.17 SS G_CDS: -1.37 Total: 17.81 kcal Total: -113.29 -4.32 -117.61 kcal The number of atoms in the molecule is 31 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. REAL300033137673.mol2 32 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 337.496 kcal (2) G-P(sol) polarization free energy of solvation -113.286 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 224.210 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.325 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.611 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.885 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.23 seconds