Wall clock time and date at job start Tue Jan 14 2020 12:22:57 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 1.21276 * 119.99972 * 0.02562 * 6 5 4 8 8 C 1.50695 * 119.99824 * 180.02562 * 6 5 4 9 9 S 1.81005 * 109.47392 * 180.02562 * 8 6 5 10 10 C 1.76197 * 99.99982 * 180.02562 * 9 8 6 11 11 N 1.30183 * 125.68055 * 0.30444 * 10 9 8 12 12 N 1.40169 * 108.03512 * 180.02562 * 11 10 9 13 13 C 1.34911 * 107.40995 * 359.97438 * 12 11 10 14 14 O 1.21827 * 126.21472 * 179.97438 * 13 12 11 15 15 N 1.34794 * 107.57170 * 359.73373 * 13 12 11 16 16 N 1.46500 * 109.46998 * 119.99942 * 2 1 3 17 17 C 1.34773 * 119.99910 * 275.00232 * 16 2 1 18 18 O 1.21288 * 120.00271 * 359.97438 * 17 16 2 19 19 C 1.50699 * 119.99928 * 179.97438 * 17 16 2 20 Xx 1.81000 * 109.47331 * 179.97438 * 19 17 16 21 20 F 6.49543 * 100.95400 * 76.68245 * 2 1 3 22 21 F 1.61008 * 89.99999 * 45.00105 * 20 19 17 23 22 F 1.60997 * 90.00321 * 225.00060 * 20 19 17 24 23 F 1.61007 * 90.00142 * 134.99878 * 20 19 17 25 24 F 1.60997 * 90.00296 * 315.00130 * 20 19 17 26 25 H 1.09001 * 109.47002 * 59.99846 * 1 2 3 27 26 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47050 * 300.00112 * 1 2 3 29 28 H 1.08998 * 109.47192 * 305.00392 * 4 2 1 30 29 H 1.08998 * 109.46934 * 65.00238 * 4 2 1 31 30 H 0.96997 * 120.00215 * 0.02562 * 5 4 2 32 31 H 1.08998 * 109.47446 * 300.00685 * 8 6 5 33 32 H 1.09008 * 109.46819 * 60.00695 * 8 6 5 34 33 H 0.96995 * 126.29905 * 179.97438 * 12 11 10 35 34 H 0.96995 * 120.00293 * 94.99410 * 16 2 1 36 35 H 1.09000 * 109.47712 * 299.99892 * 19 17 16 37 36 H 1.08995 * 109.47183 * 60.00106 * 19 17 16 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 3.5699 -1.8843 -3.1393 8 6 5.6749 -1.5379 -2.1300 9 16 6.2783 -2.3911 -3.6079 10 6 8.0099 -2.3794 -3.2823 11 7 8.5809 -1.8720 -2.2282 12 7 9.9641 -2.0645 -2.3488 13 6 10.1821 -2.7057 -3.5156 14 8 11.2651 -3.0424 -3.9604 15 7 8.9836 -2.9110 -4.0973 16 7 2.0184 -0.6906 1.1962 17 6 2.1470 -0.0182 2.3571 18 8 1.8590 1.1587 2.4115 19 6 2.6488 -0.7288 3.5877 20 9 2.7643 1.4689 6.2056 21 9 1.2526 0.9883 4.5729 22 9 4.1682 -0.1194 5.3733 23 9 2.0293 -0.6677 5.9289 24 9 3.3916 1.5366 4.0175 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5139 0.8900 28 1 1.6054 -1.7198 -1.2951 29 1 1.7517 -0.1584 -2.1369 30 1 3.9825 -0.4628 -0.4316 31 1 6.1099 -0.5395 -2.0842 32 1 5.9629 -2.1008 -1.2421 33 1 10.6401 -1.7876 -1.7108 34 1 2.2490 -1.6317 1.1527 35 1 1.9759 -1.5506 3.8326 36 1 3.6479 -1.1213 3.3987 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300025205210.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:22:57 Heat of formation + Delta-G solvation = 239.934692 kcal Electronic energy + Delta-G solvation = -32552.628617 eV Core-core repulsion = 26628.727474 eV Total energy + Delta-G solvation = -5923.901143 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 14.31 seconds Orbital eigenvalues (eV) -44.24921 -44.08866 -43.87335 -43.78799 -43.17956 -41.57885 -41.52817 -40.61077 -37.74585 -37.32485 -35.13279 -33.23372 -32.28883 -31.36070 -30.09012 -29.84146 -26.92457 -23.36837 -22.97593 -21.99086 -21.92625 -21.42699 -19.14099 -18.70944 -18.05361 -17.79538 -17.38917 -17.21751 -16.73957 -16.52645 -16.27854 -15.79437 -15.63192 -15.10801 -15.02970 -14.94191 -14.65577 -14.50805 -14.45587 -14.28206 -14.06237 -14.00160 -13.88232 -13.83575 -13.68721 -13.59370 -13.55665 -13.40785 -13.37337 -13.32250 -13.12879 -12.99050 -12.97503 -12.17801 -12.10215 -11.64102 -11.55258 -11.52692 -11.15402 -11.04232 -10.83316 -10.69579 -10.60052 -10.20253 -10.20010 -8.91799 -8.35171 -4.99533 -4.52647 -2.81829 0.36613 0.84938 1.11382 1.25880 1.50112 1.55462 2.09885 2.67087 2.82155 2.88498 3.10981 3.18447 3.49204 3.69454 4.01684 4.12682 4.20609 4.45070 4.50696 4.64144 4.78552 4.81160 4.91383 5.14152 5.26511 5.36430 5.37246 5.89431 5.97143 6.35519 6.40406 6.59315 7.09968 7.74289 7.92439 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.011046 B = 0.002217 C = 0.001905 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2534.199312 B =12627.388231 C =14691.530838 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C 0.146 3.854 3 H 0.094 0.906 4 C 0.115 3.885 5 N -0.710 5.710 6 C 0.547 3.453 7 O -0.555 6.555 8 C -0.146 4.146 9 S 0.055 5.945 10 C 0.190 3.810 11 N -0.374 5.374 12 N -0.576 5.576 13 C 0.555 3.445 14 O -0.688 6.688 15 N -0.693 5.693 16 N -0.685 5.685 17 C 0.468 3.532 18 O -0.503 6.503 19 C 0.372 3.628 20 F -0.244 7.244 21 F -0.130 7.130 22 F -0.189 7.189 23 F -0.191 7.191 24 F -0.128 7.128 25 H 0.080 0.920 26 H 0.084 0.916 27 H 0.054 0.946 28 H 0.097 0.903 29 H 0.087 0.913 30 H 0.417 0.583 31 H 0.127 0.873 32 H 0.139 0.861 33 H 0.420 0.580 34 H 0.433 0.567 35 H 0.250 0.750 36 H 0.246 0.754 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -27.312 1.638 14.781 31.098 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 -0.221 4.221 2 C 0.043 3.957 3 H 0.112 0.888 4 C -0.009 4.009 5 N -0.365 5.365 6 C 0.331 3.669 7 O -0.433 6.433 8 C -0.298 4.298 9 S 0.280 5.720 10 C -0.201 4.201 11 N -0.216 5.216 12 N -0.326 5.326 13 C 0.246 3.754 14 O -0.576 6.576 15 N -0.467 5.467 16 N -0.342 5.342 17 C 0.252 3.748 18 O -0.379 6.379 19 C 0.328 3.672 20 F -0.244 7.244 21 F -0.129 7.129 22 F -0.188 7.188 23 F -0.190 7.190 24 F -0.127 7.127 25 H 0.099 0.901 26 H 0.103 0.897 27 H 0.073 0.927 28 H 0.115 0.885 29 H 0.105 0.895 30 H 0.254 0.746 31 H 0.145 0.855 32 H 0.157 0.843 33 H 0.263 0.737 34 H 0.274 0.726 35 H 0.266 0.734 36 H 0.263 0.737 Dipole moment (debyes) X Y Z Total from point charges -28.188 1.577 12.989 31.077 hybrid contribution 2.356 1.121 2.234 3.435 sum -25.832 2.698 15.223 30.105 Atomic orbital electron populations 1.22126 0.92317 1.04296 1.03385 1.21341 0.95896 0.97451 0.81030 0.88817 1.21845 0.78806 1.02918 0.97330 1.45642 1.07912 1.59492 1.23435 1.19476 0.87485 0.77455 0.82445 1.90776 1.69948 1.48480 1.34070 1.23639 0.96141 1.07301 1.02704 1.85771 0.85979 1.73257 1.26987 1.26844 1.01739 0.98246 0.93290 1.76816 0.88547 1.32882 1.23402 1.48434 1.05787 1.56320 1.22018 1.19720 0.89614 0.83567 0.82488 1.90640 1.28146 1.66259 1.72533 1.74244 0.97760 1.41808 1.32859 1.45765 1.66219 1.15691 1.06554 1.20620 0.80319 0.88715 0.85195 1.91083 1.47421 1.16519 1.82851 1.32622 1.15483 0.64017 0.55030 2.00000 1.91071 1.66560 1.66746 1.99919 1.80666 1.82043 1.50259 1.99920 1.77556 1.50986 1.90320 1.99919 1.98780 1.37201 1.83066 1.99920 1.96188 1.75141 1.41447 0.90077 0.89684 0.92667 0.88517 0.89456 0.74572 0.85520 0.84305 0.73697 0.72633 0.73409 0.73734 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 276. 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 -0.01 9.48 71.98 0.68 0.68 16 2 C 0.15 -0.09 2.73 44.99 0.12 0.03 16 3 H 0.09 0.33 7.58 -2.39 -0.02 0.32 16 4 C 0.11 0.23 5.23 86.38 0.45 0.69 16 5 N -0.71 -3.91 5.39 -463.07 -2.50 -6.41 16 6 C 0.55 9.21 7.85 87.66 0.69 9.90 16 7 O -0.55 -14.02 15.86 -3.02 -0.05 -14.07 16 8 C -0.15 -3.17 5.67 71.23 0.40 -2.77 16 9 S 0.06 2.01 21.45 -56.49 -1.21 0.79 16 10 C 0.19 9.35 8.33 179.50 1.49 10.84 16 11 N -0.37 -17.45 11.98 -56.74 -0.68 -18.13 16 12 N -0.58 -29.72 7.39 -184.36 -1.36 -31.08 16 13 C 0.55 34.63 9.41 179.01 1.68 36.32 16 14 O -0.69 -47.33 18.06 -4.76 -0.09 -47.42 16 15 N -0.69 -41.96 11.63 -323.75 -3.77 -45.73 16 16 N -0.69 4.27 4.52 -442.52 -2.00 2.28 16 17 C 0.47 0.09 7.12 87.66 0.62 0.71 16 18 O -0.50 -6.84 12.13 -3.05 -0.04 -6.88 16 19 C 0.37 -1.82 5.47 71.24 0.39 -1.44 16 20 F -0.24 -8.55 16.66 44.97 0.75 -7.80 16 21 F -0.13 -2.98 13.71 44.97 0.62 -2.36 16 22 F -0.19 -3.82 15.88 44.97 0.71 -3.11 16 23 F -0.19 -3.63 15.87 44.97 0.71 -2.91 16 24 F -0.13 -3.07 13.71 44.97 0.62 -2.45 16 25 H 0.08 0.04 8.14 -2.39 -0.02 0.02 16 26 H 0.08 -0.26 8.14 -2.39 -0.02 -0.28 16 27 H 0.05 0.24 8.14 -2.39 -0.02 0.22 16 28 H 0.10 0.05 8.14 -2.39 -0.02 0.03 16 29 H 0.09 0.45 8.14 -2.39 -0.02 0.43 16 30 H 0.42 0.21 8.14 -92.71 -0.75 -0.55 16 31 H 0.13 2.63 8.14 -2.40 -0.02 2.61 16 32 H 0.14 2.48 8.14 -2.39 -0.02 2.46 16 33 H 0.42 18.59 8.96 -213.28 -1.91 16.68 16 34 H 0.43 -6.20 8.60 -92.71 -0.80 -6.99 16 35 H 0.25 -4.33 7.65 -2.39 -0.02 -4.35 16 36 H 0.25 -4.00 7.65 -2.39 -0.02 -4.02 16 Total: -1.00 -118.33 351.10 -5.39 -123.72 By element: Atomic # 1 Polarization: 10.24 SS G_CDS: -3.65 Total: 6.59 kcal Atomic # 6 Polarization: 48.43 SS G_CDS: 6.54 Total: 54.97 kcal Atomic # 7 Polarization: -88.77 SS G_CDS: -10.30 Total: -99.07 kcal Atomic # 8 Polarization: -68.20 SS G_CDS: -0.17 Total: -68.37 kcal Atomic # 9 Polarization: -22.04 SS G_CDS: 3.41 Total: -18.63 kcal Atomic # 16 Polarization: 2.01 SS G_CDS: -1.21 Total: 0.79 kcal Total: -118.33 -5.39 -123.72 kcal The number of atoms in the molecule is 36 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. REAL300025205210.mol2 37 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 363.655 kcal (2) G-P(sol) polarization free energy of solvation -118.333 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 245.321 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.387 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.720 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.935 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.31 seconds