Wall clock time and date at job start Mon Jan 13 2020 19:25:52 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 O 1.42905 * 1 3 3 C 1.42899 * 113.99778 * 2 1 4 4 C 1.52999 * 109.46889 * 180.02562 * 3 2 1 5 5 C 1.53002 * 109.47128 * 180.02562 * 4 3 2 6 6 N 1.46501 * 109.47409 * 64.99739 * 5 4 3 7 7 S 1.65596 * 120.00261 * 215.00365 * 6 5 4 8 8 O 1.42102 * 106.40426 * 178.53829 * 7 6 5 9 9 O 1.42101 * 106.40181 * 311.45406 * 7 6 5 10 10 C 1.76194 * 107.21853 * 64.99786 * 7 6 5 11 11 C 1.38232 * 120.00113 * 270.27341 * 10 7 6 12 12 C 1.38240 * 120.00052 * 180.02562 * 11 10 7 13 13 C 1.38234 * 119.99938 * 359.97438 * 12 11 10 14 Xx 1.81000 * 119.99701 * 179.97438 * 13 12 11 15 14 F 8.22263 * 57.67533 * 333.64245 * 2 1 3 16 15 F 1.61003 * 89.99727 * 134.99524 * 14 13 12 17 16 F 1.60996 * 90.00211 * 314.99752 * 14 13 12 18 17 F 1.60995 * 89.99953 * 224.99405 * 14 13 12 19 18 F 1.61001 * 89.99985 * 44.99671 * 14 13 12 20 19 C 1.38235 * 120.00239 * 359.95051 * 13 12 11 21 20 C 1.38234 * 119.99582 * 359.86362 * 20 13 12 22 21 C 1.50703 * 109.47473 * 184.99938 * 5 4 3 23 22 O 1.21911 * 119.99729 * 69.99584 * 22 5 4 24 23 O 1.21921 * 119.99806 * 250.00342 * 22 5 4 25 24 H 1.09001 * 109.47103 * 180.02562 * 1 2 3 26 25 H 1.09004 * 109.47054 * 299.99711 * 1 2 3 27 26 H 1.09000 * 109.47187 * 59.99767 * 1 2 3 28 27 H 1.08997 * 109.47442 * 300.00036 * 3 2 1 29 28 H 1.08997 * 109.47171 * 60.00232 * 3 2 1 30 29 H 1.09008 * 109.47201 * 299.99764 * 4 3 2 31 30 H 1.08997 * 109.47286 * 59.99983 * 4 3 2 32 31 H 1.09002 * 109.47110 * 305.00212 * 5 4 3 33 32 H 0.97010 * 119.99777 * 35.00048 * 6 5 4 34 33 H 1.07996 * 120.00066 * 359.97438 * 11 10 7 35 34 H 1.08003 * 119.99928 * 179.97438 * 12 11 10 36 35 H 1.08000 * 120.00001 * 180.02562 * 20 13 12 37 36 H 1.08007 * 119.99866 * 179.97438 * 21 20 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5354 1.1847 -0.0006 5 6 4.1578 2.5824 0.0000 6 7 3.8236 3.2652 1.2523 7 16 3.5550 4.8993 1.2584 8 8 3.2248 5.2468 2.5961 9 8 4.6363 5.4863 0.5473 10 6 2.1085 5.1937 0.2963 11 6 2.2166 5.4183 -1.0633 12 6 1.0818 5.6498 -1.8180 13 6 -0.1612 5.6561 -1.2131 14 9 -2.9677 6.2260 -3.0849 15 9 -2.3892 4.7381 -1.4606 16 9 -0.9047 7.1816 -2.9417 17 9 -2.1896 6.9729 -1.0737 18 9 -1.1043 4.9468 -3.3287 19 6 -0.2694 5.4299 0.1463 20 6 0.8651 5.1947 0.9003 21 6 5.6551 2.4658 -0.1244 22 8 6.1524 2.0945 -1.1738 23 8 6.3690 2.7426 0.8243 24 1 -0.3633 -1.0277 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 -0.3633 0.5139 -0.8900 27 1 1.6886 1.8464 -0.8899 28 1 1.6886 1.8464 0.8900 29 1 3.8575 0.6436 0.8892 30 1 3.8567 0.6439 -0.8908 31 1 3.7667 3.1546 -0.8413 32 1 3.7596 2.7601 2.0781 33 1 3.1877 5.4137 -1.5359 34 1 1.1663 5.8257 -2.8803 35 1 -1.2406 5.4345 0.6189 36 1 0.7805 5.0184 1.9625 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008098452.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 19:25:52 Heat of formation + Delta-G solvation = 153.000737 kcal Electronic energy + Delta-G solvation = -35077.587496 eV Core-core repulsion = 29085.331112 eV Total energy + Delta-G solvation = -5992.256384 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 25.00 seconds Orbital eigenvalues (eV) -43.90744 -41.65861 -40.76103 -40.22479 -40.06066 -40.04734 -39.98217 -39.86231 -39.21746 -38.95173 -38.34168 -37.80891 -33.53559 -32.64453 -32.40677 -29.50834 -27.09410 -24.29934 -24.17987 -24.00806 -23.15726 -22.21815 -20.32526 -20.00499 -19.47669 -18.93093 -18.88081 -18.17697 -17.31858 -17.23230 -16.75931 -16.38104 -16.19172 -16.18102 -15.80660 -15.35814 -14.97189 -14.63621 -14.33142 -14.14858 -13.98044 -13.92653 -13.87114 -13.58406 -13.48378 -13.11160 -12.94310 -12.73090 -12.64922 -12.32394 -12.13597 -12.09244 -11.44372 -11.04308 -10.98897 -10.77782 -10.70127 -10.63274 -10.48515 -10.30546 -10.03865 -9.98780 -9.78789 -9.66909 -9.28226 -8.64529 -8.53774 -5.76022 -2.80602 -2.07320 -1.04084 -0.76000 -0.41872 -0.22508 0.16037 0.40334 1.50415 1.73212 1.85242 2.13043 2.32932 2.55518 2.77712 3.27333 3.35351 3.49080 3.53612 3.74921 3.75407 3.83159 4.23847 4.25864 4.29430 4.33782 4.37993 4.44220 4.46728 4.55628 4.57514 4.60206 4.72057 4.95396 5.25048 5.47011 5.92238 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.010891 B = 0.004055 C = 0.003529 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2570.413696 B = 6902.680193 C = 7932.545629 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.027 3.973 2 O -0.383 6.383 3 C 0.031 3.969 4 C -0.125 4.125 5 C 0.255 3.745 6 N -0.880 5.880 7 S 2.700 3.300 8 O -0.880 6.880 9 O -0.888 6.888 10 C -0.721 4.721 11 C 0.038 3.962 12 C -0.174 4.174 13 C 0.477 3.523 14 F -0.275 7.275 15 F -0.593 7.593 16 F -0.596 7.596 17 F -0.605 7.605 18 F -0.563 7.563 19 C -0.182 4.182 20 C 0.052 3.948 21 C 0.536 3.464 22 O -0.225 6.225 23 O -0.240 6.240 24 H 0.106 0.894 25 H 0.058 0.942 26 H 0.024 0.976 27 H 0.071 0.929 28 H 0.097 0.903 29 H 0.180 0.820 30 H 0.174 0.826 31 H 0.287 0.713 32 H 0.487 0.513 33 H 0.242 0.758 34 H 0.135 0.865 35 H 0.127 0.873 36 H 0.226 0.774 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 46.817 -28.336 24.871 60.111 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 -0.069 4.069 2 O -0.302 6.302 3 C -0.047 4.047 4 C -0.164 4.164 5 C 0.115 3.885 6 N -0.648 5.648 7 S 2.787 3.213 8 O -0.870 6.870 9 O -0.878 6.878 10 C -0.804 4.804 11 C 0.020 3.980 12 C -0.193 4.193 13 C 0.467 3.533 14 F -0.275 7.275 15 F -0.590 7.590 16 F -0.593 7.593 17 F -0.600 7.600 18 F -0.560 7.560 19 C -0.201 4.201 20 C 0.033 3.967 21 C 0.337 3.663 22 O -0.110 6.110 23 O -0.127 6.127 24 H 0.124 0.876 25 H 0.077 0.923 26 H 0.043 0.957 27 H 0.089 0.911 28 H 0.115 0.885 29 H 0.198 0.802 30 H 0.192 0.808 31 H 0.302 0.698 32 H 0.337 0.663 33 H 0.258 0.742 34 H 0.152 0.848 35 H 0.145 0.855 36 H 0.242 0.758 Dipole moment (debyes) X Y Z Total from point charges 48.174 -27.802 25.138 61.037 hybrid contribution -3.358 0.878 -1.596 3.820 sum 44.816 -26.923 23.542 57.338 Atomic orbital electron populations 1.22930 0.79026 1.04227 1.00749 1.87731 1.20428 1.26332 1.95721 1.23084 0.89097 0.87422 1.05075 1.23112 0.91773 0.86565 1.14909 1.27584 0.62173 1.06746 0.91975 1.59030 1.49919 1.35332 1.20490 1.03111 0.72624 0.71673 0.73928 1.93798 1.83849 1.76615 1.32719 1.93807 1.49393 1.70292 1.74258 1.30919 1.17249 1.24754 1.07527 1.21455 0.96741 0.89434 0.90348 1.21831 0.88208 1.04657 1.04626 1.25820 0.60396 0.86998 0.80119 1.99919 1.43607 1.87025 1.96971 1.99897 1.92247 1.68191 1.98701 1.99894 1.76417 1.95064 1.87965 1.99887 1.85488 1.84465 1.90186 1.99870 1.77068 1.88039 1.91057 1.21903 1.03601 1.04402 0.90175 1.21321 0.85600 0.88572 1.01186 1.22883 0.80658 0.74863 0.87941 1.91525 1.23033 1.59570 1.36881 1.91501 1.10371 1.63921 1.46919 0.87595 0.92321 0.95671 0.91059 0.88492 0.80230 0.80842 0.69844 0.66311 0.74212 0.84770 0.85528 0.75766 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 531. 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 0.03 0.26 11.01 113.37 1.25 1.51 16 2 O -0.38 -0.62 10.70 -148.98 -1.59 -2.22 16 3 C 0.03 -0.26 5.83 71.98 0.42 0.16 16 4 C -0.13 2.85 5.17 30.59 0.16 3.00 16 5 C 0.25 -5.85 2.64 44.25 0.12 -5.73 16 6 N -0.88 18.79 4.43 -172.51 -0.76 18.02 16 7 S 2.70 -17.89 5.65 -56.49 -0.32 -18.21 16 8 O -0.88 0.87 17.28 -128.00 -2.21 -1.35 16 9 O -0.89 3.36 17.05 -128.00 -2.18 1.18 16 10 C -0.72 -6.89 5.82 22.27 0.13 -6.76 16 11 C 0.04 0.65 8.88 22.27 0.20 0.85 16 12 C -0.17 -8.13 8.62 22.27 0.19 -7.93 16 13 C 0.48 31.74 4.82 22.27 0.11 31.85 16 14 F -0.28 -31.72 16.67 44.97 0.75 -30.97 16 15 F -0.59 -60.79 15.31 44.97 0.69 -60.10 16 16 F -0.60 -62.85 15.31 44.97 0.69 -62.16 16 17 F -0.61 -64.64 15.33 44.97 0.69 -63.95 16 18 F -0.56 -56.80 15.30 44.97 0.69 -56.12 16 19 C -0.18 -8.95 8.62 22.27 0.19 -8.76 16 20 C 0.05 1.06 9.52 22.27 0.21 1.27 16 21 C 0.54 -10.35 7.36 71.24 0.52 -9.83 16 22 O -0.23 3.27 18.00 19.09 0.34 3.61 16 23 O -0.24 3.68 17.36 19.05 0.33 4.01 16 24 H 0.11 0.81 8.14 -2.39 -0.02 0.80 16 25 H 0.06 0.50 8.14 -2.38 -0.02 0.48 16 26 H 0.02 0.43 8.14 -2.39 -0.02 0.41 16 27 H 0.07 -0.26 8.14 -2.39 -0.02 -0.28 16 28 H 0.10 -1.27 7.75 -2.39 -0.02 -1.29 16 29 H 0.18 -5.40 8.14 -2.38 -0.02 -5.42 16 30 H 0.17 -4.33 8.14 -2.39 -0.02 -4.34 16 31 H 0.29 -8.04 7.21 -2.39 -0.02 -8.06 16 32 H 0.49 -15.00 8.84 -96.74 -0.85 -15.85 16 33 H 0.24 -0.11 7.62 -2.91 -0.02 -0.13 16 34 H 0.13 7.40 7.40 -2.91 -0.02 7.38 16 35 H 0.13 7.50 7.40 -2.91 -0.02 7.48 16 36 H 0.23 1.58 7.62 -2.91 -0.02 1.55 16 Total: -1.00 -285.37 349.38 -0.49 -285.86 By element: Atomic # 1 Polarization: -16.16 SS G_CDS: -1.09 Total: -17.25 kcal Atomic # 6 Polarization: -3.86 SS G_CDS: 3.50 Total: -0.37 kcal Atomic # 7 Polarization: 18.79 SS G_CDS: -0.76 Total: 18.02 kcal Atomic # 8 Polarization: 10.56 SS G_CDS: -5.31 Total: 5.24 kcal Atomic # 9 Polarization: -276.80 SS G_CDS: 3.50 Total: -273.30 kcal Atomic # 16 Polarization: -17.89 SS G_CDS: -0.32 Total: -18.21 kcal Total: -285.37 -0.49 -285.86 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. REAL300008098452.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 438.862 kcal (2) G-P(sol) polarization free energy of solvation -285.370 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 153.492 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.491 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -285.861 kcal (6) G-S(sol) free energy of system = (1) + (5) 153.001 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.00 seconds