Wall clock time and date at job start Mon Jan 13 2020 20:36:25 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 H 1.09002 * 110.63989 * 305.70981 * 5 4 2 7 7 C 1.55162 * 110.71684 * 68.84461 * 5 4 2 8 8 C 1.54909 * 101.58198 * 153.86660 * 7 5 4 9 9 N 1.47419 * 104.83020 * 322.99432 * 8 7 5 10 10 S 1.65610 * 125.64627 * 204.16419 * 9 8 7 11 11 O 1.42102 * 106.40199 * 203.51423 * 10 9 8 12 12 O 1.42103 * 106.39625 * 336.43262 * 10 9 8 13 13 C 1.76200 * 107.21720 * 89.97135 * 10 9 8 14 14 C 1.38228 * 120.00124 * 270.27260 * 13 10 9 15 15 C 1.38233 * 120.00257 * 180.02562 * 14 13 10 16 16 C 1.38239 * 119.99652 * 359.97438 * 15 14 13 17 Xx 1.81001 * 119.99895 * 179.97438 * 16 15 14 18 17 F 9.91382 * 130.25020 * 256.73300 * 4 1 2 19 18 F 1.60996 * 90.00236 * 134.99555 * 17 16 15 20 19 F 1.61005 * 89.99825 * 314.99934 * 17 16 15 21 20 F 1.61002 * 89.99864 * 224.99939 * 17 16 15 22 21 F 1.61002 * 89.99917 * 44.99486 * 17 16 15 23 22 C 1.38234 * 119.99930 * 359.95147 * 16 15 14 24 23 C 1.38234 * 119.99488 * 90.00081 * 13 10 9 25 24 C 1.47318 * 108.74055 * 24.27950 * 9 8 7 26 25 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 27 26 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 28 27 H 1.09000 * 111.00125 * 271.94151 * 7 5 4 29 28 H 1.09000 * 111.00276 * 35.78920 * 7 5 4 30 29 H 1.08999 * 110.36242 * 81.82719 * 8 7 5 31 30 H 1.08996 * 110.36643 * 204.15289 * 8 7 5 32 31 H 1.08005 * 120.00217 * 359.97438 * 14 13 10 33 32 H 1.07996 * 120.00065 * 179.97438 * 15 14 13 34 33 H 1.08007 * 119.99617 * 180.02562 * 23 16 15 35 34 H 1.07998 * 120.00609 * 0.20810 * 24 13 10 36 35 H 1.08997 * 109.88810 * 239.52476 * 25 9 8 37 36 H 1.09002 * 109.88040 * 118.35988 * 25 9 8 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 1 0.2768 -2.3691 0.8403 7 6 0.2234 -2.5516 -1.3405 8 6 -0.1499 -4.0540 -1.3961 9 7 1.0072 -4.7523 -0.8071 10 16 1.4340 -6.3262 -1.0958 11 8 2.2044 -6.7446 0.0226 12 8 0.2514 -6.9915 -1.5178 13 6 2.5251 -6.3253 -2.4793 14 6 2.0174 -6.4376 -3.7601 15 6 2.8734 -6.4374 -4.8455 16 6 4.2372 -6.3244 -4.6501 17 9 6.3573 -6.3218 -7.3349 18 9 6.1637 -5.0839 -5.4364 19 9 4.5526 -7.5660 -6.7061 20 9 6.3324 -7.3506 -5.3024 21 9 4.3839 -5.2993 -6.8400 22 6 4.7448 -6.2106 -3.3694 23 6 3.8885 -6.2066 -2.2842 24 6 1.7200 -3.8196 0.0831 25 1 2.5995 -1.3670 -0.8835 26 1 2.5994 -1.3585 0.8964 27 1 -0.6700 -1.9272 -1.3284 28 1 0.8764 -2.2803 -2.1700 29 1 -1.0473 -4.2439 -0.8073 30 1 -0.2984 -4.3701 -2.4285 31 1 0.9519 -6.5263 -3.9127 32 1 2.4767 -6.5256 -5.8461 33 1 5.8104 -6.1219 -3.2168 34 1 4.2851 -6.1178 -1.2836 35 1 2.7478 -3.6944 -0.2574 36 1 1.7094 -4.2007 1.1042 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300008294188.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:36:25 Heat of formation + Delta-G solvation = 208.114550 kcal Electronic energy + Delta-G solvation = -33307.399988 eV Core-core repulsion = 27507.989570 eV Total energy + Delta-G solvation = -5799.410418 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 14.55 seconds Orbital eigenvalues (eV) -44.10413 -41.17929 -40.65409 -40.30366 -40.21313 -40.08891 -40.00006 -39.91467 -39.21719 -38.43291 -37.02321 -34.73639 -32.51900 -32.11797 -30.82784 -28.92244 -24.05982 -24.03145 -23.60338 -23.37154 -21.88495 -20.32603 -19.61381 -19.32785 -19.25093 -19.05839 -18.41597 -17.14847 -16.60724 -16.21778 -16.00533 -15.64386 -15.32341 -15.17218 -14.89478 -14.81372 -14.49724 -14.41136 -14.04113 -13.77706 -13.69506 -13.30851 -13.21755 -12.80959 -12.62987 -12.58493 -12.44284 -12.39960 -11.85868 -11.83124 -11.71617 -11.28837 -11.09221 -10.94186 -10.77174 -10.55625 -10.39900 -10.27994 -10.16456 -10.08860 -9.75035 -9.66324 -9.43854 -9.35729 -9.22669 -8.26672 -5.84759 -2.77585 -1.09901 -0.81537 -0.55340 -0.46757 -0.13069 0.55750 1.78515 2.17557 2.30731 2.63135 2.85989 3.12219 3.18904 3.35659 3.42558 3.49200 3.58911 3.73954 3.77118 3.97395 4.07928 4.19603 4.22643 4.32530 4.37041 4.45506 4.54327 4.62294 4.65877 4.81086 4.87006 4.89453 5.06583 5.22731 5.36622 5.37009 5.47748 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011108 B = 0.003341 C = 0.002859 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2520.032432 B = 8379.502443 C = 9790.852703 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.126 6.126 2 C 0.535 3.465 3 O -0.145 6.145 4 C 0.059 3.941 5 C -0.130 4.130 6 H 0.179 0.821 7 C -0.154 4.154 8 C 0.097 3.903 9 N -1.000 6.000 10 S 2.763 3.237 11 O -0.947 6.947 12 O -0.961 6.961 13 C -0.708 4.708 14 C 0.035 3.965 15 C -0.183 4.183 16 C 0.478 3.522 17 F -0.352 7.352 18 F -0.548 7.548 19 F -0.609 7.609 20 F -0.565 7.565 21 F -0.593 7.593 22 C -0.179 4.179 23 C 0.045 3.955 24 C 0.118 3.882 25 H 0.237 0.763 26 H 0.286 0.714 27 H 0.130 0.870 28 H 0.101 0.899 29 H 0.104 0.896 30 H 0.075 0.925 31 H 0.208 0.792 32 H 0.122 0.878 33 H 0.133 0.867 34 H 0.229 0.771 35 H 0.117 0.883 36 H 0.148 0.852 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -35.746 36.183 55.231 75.083 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 O -0.027 6.027 2 C 0.343 3.657 3 O -0.045 6.045 4 C 0.024 3.976 5 C -0.150 4.150 6 H 0.196 0.804 7 C -0.193 4.193 8 C -0.026 4.026 9 N -0.843 5.843 10 S 2.846 3.154 11 O -0.937 6.937 12 O -0.951 6.951 13 C -0.786 4.786 14 C 0.017 3.983 15 C -0.202 4.202 16 C 0.468 3.532 17 F -0.352 7.352 18 F -0.545 7.545 19 F -0.606 7.606 20 F -0.562 7.562 21 F -0.590 7.590 22 C -0.198 4.198 23 C 0.027 3.973 24 C -0.005 4.005 25 H 0.253 0.747 26 H 0.301 0.699 27 H 0.148 0.852 28 H 0.120 0.880 29 H 0.122 0.878 30 H 0.093 0.907 31 H 0.224 0.776 32 H 0.140 0.860 33 H 0.151 0.849 34 H 0.245 0.755 35 H 0.135 0.865 36 H 0.166 0.834 Dipole moment (debyes) X Y Z Total from point charges -36.205 35.818 55.586 75.389 hybrid contribution 1.926 -0.025 -3.678 4.152 sum -34.279 35.793 51.907 71.767 Atomic orbital electron populations 1.91546 1.08089 1.36144 1.66940 1.23614 0.87092 0.84525 0.70451 1.91618 1.56413 0.90494 1.66000 1.27947 0.90979 0.58303 1.20375 1.23794 0.98937 0.88481 1.03783 0.80398 1.23589 1.03558 0.95870 0.96236 1.22444 0.88002 0.92069 1.00129 1.58660 1.38274 1.29377 1.58010 1.00441 0.71620 0.72169 0.71162 1.93589 1.72293 1.79835 1.47988 1.93594 1.46457 1.71879 1.83210 1.31987 1.10345 1.19103 1.17188 1.21164 1.00192 0.90007 0.86924 1.21797 0.89482 1.05551 1.03392 1.25627 0.74890 0.90762 0.61961 1.99998 1.70014 1.99484 1.65686 1.99872 1.88780 1.91677 1.74189 1.99884 1.76064 1.93728 1.90928 1.99877 1.86486 1.96935 1.72909 1.99880 1.72211 1.96996 1.89867 1.21842 1.04385 1.05699 0.87838 1.21312 0.89297 0.89636 0.97054 1.22555 0.97552 0.83324 0.97079 0.74735 0.69894 0.85169 0.88021 0.87772 0.90676 0.77558 0.86040 0.84884 0.75502 0.86535 0.83430 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 302. 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 -0.13 3.83 15.64 19.05 0.30 4.13 16 2 C 0.54 -18.94 7.86 71.23 0.56 -18.38 16 3 O -0.14 4.10 18.00 19.04 0.34 4.45 16 4 C 0.06 -2.47 5.14 29.85 0.15 -2.32 16 5 C -0.13 4.19 2.51 -9.60 -0.02 4.16 16 6 H 0.18 -6.80 7.97 -2.39 -0.02 -6.82 16 7 C -0.15 3.39 5.85 31.99 0.19 3.58 16 8 C 0.10 -0.96 6.98 86.86 0.61 -0.36 16 9 N -1.00 5.97 3.70 -505.75 -1.87 4.10 16 10 S 2.76 29.65 5.94 -56.49 -0.34 29.31 16 11 O -0.95 -12.02 16.86 -128.00 -2.16 -14.18 16 12 O -0.96 -16.88 16.88 -128.00 -2.16 -19.04 16 13 C -0.71 -18.15 5.97 22.27 0.13 -18.02 16 14 C 0.04 1.26 9.52 22.27 0.21 1.48 16 15 C -0.18 -11.25 8.62 22.27 0.19 -11.05 16 16 C 0.48 36.75 4.82 22.27 0.11 36.85 16 17 F -0.35 -43.37 16.67 44.97 0.75 -42.62 16 18 F -0.55 -59.20 15.30 44.97 0.69 -58.51 16 19 F -0.61 -70.07 15.32 44.97 0.69 -69.38 16 20 F -0.56 -63.44 15.32 44.97 0.69 -62.75 16 21 F -0.59 -65.89 15.31 44.97 0.69 -65.20 16 22 C -0.18 -10.32 8.62 22.27 0.19 -10.13 16 23 C 0.04 1.41 9.52 22.27 0.21 1.62 16 24 C 0.12 -2.50 6.61 86.67 0.57 -1.93 16 25 H 0.24 -10.25 8.06 -2.39 -0.02 -10.27 16 26 H 0.29 -14.96 8.14 -2.39 -0.02 -14.98 16 27 H 0.13 -3.30 7.35 -2.39 -0.02 -3.32 16 28 H 0.10 -2.10 7.98 -2.39 -0.02 -2.12 16 29 H 0.10 -1.30 8.14 -2.39 -0.02 -1.32 16 30 H 0.07 -0.30 8.14 -2.39 -0.02 -0.32 16 31 H 0.21 4.94 7.62 -2.91 -0.02 4.92 16 32 H 0.12 8.55 7.40 -2.91 -0.02 8.53 16 33 H 0.13 8.56 7.40 -2.91 -0.02 8.54 16 34 H 0.23 3.58 7.62 -2.91 -0.02 3.55 16 35 H 0.12 -2.86 7.81 -2.39 -0.02 -2.88 16 36 H 0.15 -3.65 8.14 -2.39 -0.02 -3.67 16 Total: -1.00 -324.83 338.75 0.46 -324.37 By element: Atomic # 1 Polarization: -19.90 SS G_CDS: -0.26 Total: -20.16 kcal Atomic # 6 Polarization: -17.61 SS G_CDS: 3.10 Total: -14.50 kcal Atomic # 7 Polarization: 5.97 SS G_CDS: -1.87 Total: 4.10 kcal Atomic # 8 Polarization: -20.97 SS G_CDS: -3.68 Total: -24.65 kcal Atomic # 9 Polarization: -301.97 SS G_CDS: 3.50 Total: -298.47 kcal Atomic # 16 Polarization: 29.65 SS G_CDS: -0.34 Total: 29.31 kcal Total: -324.83 0.46 -324.37 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. REAL300008294188.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 532.480 kcal (2) G-P(sol) polarization free energy of solvation -324.828 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 207.651 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.463 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -324.365 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.115 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.55 seconds