Wall clock time and date at job start Tue Jan 14 2020 14:34:30 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 1.52997 * 1 3 3 C 1.52998 * 109.47071 * 2 1 4 4 N 1.46506 * 109.46870 * 295.32095 * 3 2 1 5 5 C 1.46493 * 120.00002 * 85.94718 * 4 3 2 6 6 S 1.65597 * 119.99973 * 265.94370 * 4 3 2 7 7 O 1.42096 * 106.40460 * 203.54155 * 6 4 3 8 8 O 1.42104 * 106.40199 * 336.46465 * 6 4 3 9 9 C 1.76200 * 107.21671 * 90.00010 * 6 4 3 10 10 C 1.38237 * 120.00238 * 270.27075 * 9 6 4 11 11 C 1.38234 * 120.00219 * 179.97438 * 10 9 6 12 12 C 1.38234 * 119.99695 * 359.97438 * 11 10 9 13 Xx 1.81010 * 119.99619 * 179.97438 * 12 11 10 14 13 F 8.15164 * 87.87936 * 237.55708 * 2 1 3 15 14 F 1.61009 * 89.99565 * 134.99915 * 13 12 11 16 15 F 1.60996 * 90.00064 * 314.99741 * 13 12 11 17 16 F 1.61004 * 89.99805 * 224.99626 * 13 12 11 18 17 F 1.60999 * 89.99824 * 45.00087 * 13 12 11 19 18 C 1.38232 * 120.00326 * 359.94583 * 12 11 10 20 19 C 1.38234 * 119.99893 * 359.86734 * 19 12 11 21 20 C 1.50702 * 109.47210 * 120.00064 * 2 1 3 22 21 O 1.21922 * 120.00089 * 59.99553 * 21 2 1 23 22 O 1.21927 * 119.99563 * 240.00279 * 21 2 1 24 23 H 1.09005 * 109.47158 * 305.79365 * 1 2 3 25 24 H 1.09004 * 109.47638 * 65.79962 * 1 2 3 26 25 H 1.09008 * 109.47312 * 185.79940 * 1 2 3 27 26 H 1.09003 * 109.46910 * 239.99899 * 2 1 3 28 27 H 1.08999 * 109.47419 * 55.31849 * 3 2 1 29 28 H 1.08994 * 109.47331 * 175.32000 * 3 2 1 30 29 H 1.09004 * 109.47192 * 95.20988 * 5 4 3 31 30 H 1.08999 * 109.47055 * 215.20929 * 5 4 3 32 31 H 1.08993 * 109.47454 * 335.20839 * 5 4 3 33 32 H 1.07998 * 119.99853 * 359.97438 * 10 9 6 34 33 H 1.08001 * 120.00099 * 179.97438 * 11 10 9 35 34 H 1.08003 * 119.99948 * 180.02562 * 19 12 11 36 35 H 1.08001 * 119.99684 * 179.97438 * 20 19 12 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 7 1.6457 2.0998 -1.2486 5 6 0.3299 2.7342 -1.3586 6 16 2.6876 2.1256 -2.5355 7 8 2.3087 3.2365 -3.3363 8 8 3.9932 1.9641 -1.9981 9 6 2.3640 0.6853 -3.4975 10 6 3.0397 -0.4907 -3.2303 11 6 2.7854 -1.6208 -3.9846 12 6 1.8550 -1.5750 -5.0059 13 9 1.2283 -4.3700 -6.8747 14 9 -0.0593 -2.7786 -5.8751 15 9 3.1042 -3.3306 -6.1131 16 9 1.5759 -2.1692 -7.3378 17 9 1.4690 -3.9400 -4.6505 18 6 1.1780 -0.3996 -5.2721 19 6 1.4295 0.7294 -4.5152 20 6 2.0323 -0.7104 1.2305 21 8 1.7377 -1.8777 1.4234 22 8 2.7333 -0.1178 2.0330 23 1 -0.3634 0.6011 0.8336 24 1 -0.3634 0.4213 -0.9374 25 1 -0.3634 -1.0225 0.1038 26 1 1.8933 -0.5139 -0.8900 27 1 1.6098 1.9800 0.8450 28 1 3.1267 1.4437 0.0838 29 1 0.4193 3.7974 -1.1352 30 1 -0.0514 2.6067 -2.3717 31 1 -0.3573 2.2708 -0.6508 32 1 3.7664 -0.5265 -2.4321 33 1 3.3137 -2.5394 -3.7761 34 1 0.4507 -0.3641 -6.0697 35 1 0.9008 1.6479 -4.7234 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300016115509.mol2 36 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 14:34:30 Heat of formation + Delta-G solvation = 205.628634 kcal Electronic energy + Delta-G solvation = -32774.429357 eV Core-core repulsion = 27103.137282 eV Total energy + Delta-G solvation = -5671.292075 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 11.79 seconds Orbital eigenvalues (eV) -43.44136 -41.66268 -40.74641 -40.17842 -40.15059 -40.09747 -40.02045 -39.52857 -38.90898 -38.46347 -37.45930 -34.95737 -32.64529 -32.33008 -29.74447 -26.63202 -25.64890 -24.18581 -24.01465 -22.13339 -20.66296 -19.82077 -19.34330 -18.96650 -18.61866 -18.43194 -17.68651 -16.74641 -16.50693 -16.17534 -15.95196 -15.68145 -15.41745 -14.98360 -14.80078 -14.40207 -14.16923 -13.76872 -13.71561 -13.58157 -13.56955 -13.17989 -13.07609 -12.95143 -12.86221 -12.73552 -12.72152 -12.16210 -12.10346 -11.42541 -11.05474 -11.02279 -10.79153 -10.69668 -10.62171 -10.53620 -10.33838 -10.13274 -9.99953 -9.84692 -9.66834 -9.30714 -8.69361 -8.56377 -5.82438 -2.83946 -1.57817 -1.06047 -0.69707 -0.25316 0.05288 0.77293 1.23947 1.88917 2.06649 2.08799 2.52020 2.57775 2.87636 3.06063 3.25728 3.34919 3.55912 3.66300 3.87864 4.05936 4.20369 4.24934 4.26784 4.30352 4.34279 4.36829 4.51789 4.52761 4.54054 4.59827 4.80410 4.88471 5.01672 5.25153 5.43340 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.012035 B = 0.004534 C = 0.003810 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2325.956543 B = 6174.752045 C = 7347.780377 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.212 4.212 2 C 0.000 4.000 3 C 0.081 3.919 4 N -0.820 5.820 5 C 0.006 3.994 6 S 2.711 3.289 7 O -0.909 6.909 8 O -0.914 6.914 9 C -0.721 4.721 10 C 0.026 3.974 11 C -0.178 4.178 12 C 0.473 3.527 13 F -0.280 7.280 14 F -0.574 7.574 15 F -0.603 7.603 16 F -0.596 7.596 17 F -0.584 7.584 18 C -0.179 4.179 19 C 0.050 3.950 20 C 0.550 3.450 21 O -0.299 6.299 22 O -0.259 6.259 23 H 0.168 0.832 24 H 0.197 0.803 25 H 0.124 0.876 26 H 0.168 0.832 27 H 0.230 0.770 28 H 0.174 0.826 29 H 0.173 0.827 30 H 0.115 0.885 31 H 0.171 0.829 32 H 0.226 0.774 33 H 0.129 0.871 34 H 0.127 0.873 35 H 0.227 0.773 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.049 41.747 47.474 63.292 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 -0.265 4.265 2 C -0.031 4.031 3 C -0.048 4.048 4 N -0.666 5.666 5 C -0.134 4.134 6 S 2.795 3.205 7 O -0.899 6.899 8 O -0.904 6.904 9 C -0.801 4.801 10 C 0.008 3.992 11 C -0.197 4.197 12 C 0.462 3.538 13 F -0.280 7.280 14 F -0.571 7.571 15 F -0.601 7.601 16 F -0.594 7.594 17 F -0.580 7.580 18 C -0.198 4.198 19 C 0.032 3.968 20 C 0.359 3.641 21 O -0.193 6.193 22 O -0.149 6.149 23 H 0.186 0.814 24 H 0.212 0.788 25 H 0.141 0.859 26 H 0.185 0.815 27 H 0.247 0.753 28 H 0.192 0.808 29 H 0.190 0.810 30 H 0.133 0.867 31 H 0.188 0.812 32 H 0.243 0.757 33 H 0.147 0.853 34 H 0.145 0.855 35 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges -2.201 41.893 47.887 63.663 hybrid contribution -0.503 -3.812 -2.552 4.615 sum -2.705 38.081 45.335 59.268 Atomic orbital electron populations 1.23959 0.84813 1.09002 1.08702 1.28936 1.06269 0.85523 0.82334 1.24557 1.08779 0.81834 0.89640 1.59785 1.32397 1.45853 1.28528 1.23931 0.78885 1.01091 1.09503 1.02666 0.73352 0.71940 0.72584 1.93723 1.82649 1.46582 1.66928 1.93704 1.33265 1.85659 1.77749 1.31542 1.11310 1.19618 1.17611 1.21351 0.95317 0.85602 0.96949 1.21885 0.99126 1.03373 0.95313 1.25762 0.90948 0.60120 0.76934 1.99919 1.97581 1.31603 1.98923 1.99890 1.76007 1.82612 1.98638 1.99899 1.75667 1.87461 1.97067 1.99878 1.99665 1.70387 1.89431 1.99882 1.99772 1.75373 1.82939 1.21861 1.03539 0.89917 1.04474 1.21319 0.92881 0.94516 0.88114 1.21821 0.76883 0.85238 0.80112 1.91521 1.65414 1.14803 1.47561 1.91335 1.44909 1.58570 1.20049 0.81379 0.78788 0.85853 0.81538 0.75318 0.80822 0.81023 0.86657 0.81208 0.75714 0.85278 0.85478 0.75637 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 263. 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 -0.21 4.71 7.80 71.98 0.56 5.28 16 2 C 0.00 -0.01 3.01 -11.54 -0.03 -0.04 16 3 C 0.08 -2.01 4.52 86.38 0.39 -1.62 16 4 N -0.82 15.95 3.08 -539.15 -1.66 14.29 16 5 C 0.01 -0.15 9.18 127.77 1.17 1.02 16 6 S 2.71 -7.27 5.66 -56.49 -0.32 -7.59 16 7 O -0.91 -2.13 16.46 -128.00 -2.11 -4.24 16 8 O -0.91 -0.75 15.85 -128.00 -2.03 -2.78 16 9 C -0.72 -9.89 5.97 22.27 0.13 -9.76 16 10 C 0.03 0.58 8.25 22.27 0.18 0.76 16 11 C -0.18 -9.05 8.62 22.27 0.19 -8.86 16 12 C 0.47 32.86 4.82 22.27 0.11 32.96 16 13 F -0.28 -32.86 16.66 44.97 0.75 -32.11 16 14 F -0.57 -59.73 15.31 44.97 0.69 -59.04 16 15 F -0.60 -65.37 15.31 44.97 0.69 -64.68 16 16 F -0.60 -64.66 15.31 44.97 0.69 -63.97 16 17 F -0.58 -60.73 15.32 44.97 0.69 -60.04 16 18 C -0.18 -9.23 8.62 22.27 0.19 -9.04 16 19 C 0.05 1.16 9.52 22.27 0.21 1.37 16 20 C 0.55 -6.05 7.39 71.24 0.53 -5.53 16 21 O -0.30 0.04 17.73 19.05 0.34 0.38 16 22 O -0.26 2.71 16.82 19.03 0.32 3.03 16 23 H 0.17 -5.46 8.03 -2.38 -0.02 -5.48 16 24 H 0.20 -4.93 6.19 -2.38 -0.01 -4.95 16 25 H 0.12 -1.91 7.95 -2.38 -0.02 -1.93 16 26 H 0.17 -2.35 6.82 -2.39 -0.02 -2.36 16 27 H 0.23 -8.48 8.10 -2.39 -0.02 -8.50 16 28 H 0.17 -4.27 6.75 -2.39 -0.02 -4.29 16 29 H 0.17 -5.13 8.14 -2.39 -0.02 -5.15 16 30 H 0.12 -2.67 7.98 -2.39 -0.02 -2.69 16 31 H 0.17 -5.99 5.77 -2.39 -0.01 -6.00 16 32 H 0.23 1.55 7.62 -2.91 -0.02 1.52 16 33 H 0.13 7.72 7.40 -2.91 -0.02 7.70 16 34 H 0.13 7.72 7.40 -2.91 -0.02 7.70 16 35 H 0.23 2.04 7.62 -2.91 -0.02 2.01 16 Total: -1.00 -294.05 327.00 1.44 -292.61 By element: Atomic # 1 Polarization: -22.17 SS G_CDS: -0.24 Total: -22.41 kcal Atomic # 6 Polarization: 2.91 SS G_CDS: 3.64 Total: 6.54 kcal Atomic # 7 Polarization: 15.95 SS G_CDS: -1.66 Total: 14.29 kcal Atomic # 8 Polarization: -0.13 SS G_CDS: -3.48 Total: -3.61 kcal Atomic # 9 Polarization: -283.34 SS G_CDS: 3.50 Total: -279.83 kcal Atomic # 16 Polarization: -7.27 SS G_CDS: -0.32 Total: -7.59 kcal Total: -294.05 1.44 -292.61 kcal The number of atoms in the molecule is 35 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. REAL300016115509.mol2 36 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 498.239 kcal (2) G-P(sol) polarization free energy of solvation -294.046 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.193 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.436 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -292.610 kcal (6) G-S(sol) free energy of system = (1) + (5) 205.629 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.79 seconds