Wall clock time and date at job start Tue Jan 14 2020 13:42:25 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 1.21925 * 1 3 3 O 1.21922 * 119.99987 * 2 1 4 4 C 1.50698 * 120.00176 * 179.71754 * 2 1 3 5 5 H 1.08999 * 112.85262 * 279.67436 * 4 2 1 6 6 C 1.53783 * 113.61173 * 50.86590 * 4 2 1 7 7 C 1.53778 * 87.08347 * 139.97878 * 6 4 2 8 8 H 1.09000 * 113.61971 * 220.01813 * 7 6 4 9 9 N 1.46508 * 113.61178 * 89.19918 * 7 6 4 10 10 C 1.34780 * 119.99799 * 155.00457 * 9 7 6 11 11 O 1.21591 * 119.99858 * 359.97438 * 10 9 7 12 12 N 1.34770 * 119.99770 * 180.02562 * 10 9 7 13 13 C 1.39946 * 120.00122 * 175.35881 * 12 10 9 14 14 C 1.38856 * 120.06386 * 35.34694 * 13 12 10 15 15 C 1.38135 * 119.92652 * 179.97438 * 14 13 12 16 16 C 1.38257 * 120.06890 * 0.02562 * 15 14 13 17 17 C 1.38303 * 120.14601 * 359.97438 * 16 15 14 18 Xx 1.81001 * 119.96943 * 179.97438 * 17 16 15 19 18 F 8.83830 * 158.46237 * 150.13159 * 9 1 2 20 19 F 1.61003 * 89.99982 * 315.00170 * 18 17 16 21 20 F 1.60991 * 89.99927 * 134.99905 * 18 17 16 22 21 F 1.61003 * 89.99797 * 44.99933 * 18 17 16 23 22 F 1.60995 * 89.99766 * 225.00268 * 18 17 16 24 23 C 1.38094 * 120.06626 * 359.70135 * 17 16 15 25 24 C 1.53781 * 113.61686 * 148.46950 * 4 2 1 26 25 H 1.09003 * 113.61870 * 254.53089 * 6 4 2 27 26 H 1.09002 * 113.61775 * 25.43107 * 6 4 2 28 27 H 0.96999 * 119.99810 * 334.99788 * 9 7 6 29 28 H 0.96997 * 120.00569 * 355.36608 * 12 10 9 30 29 H 1.08000 * 120.03360 * 359.95022 * 14 13 12 31 30 H 1.07994 * 119.96577 * 179.97438 * 15 14 13 32 31 H 1.08005 * 119.92914 * 179.97438 * 16 15 14 33 32 H 1.07996 * 120.03632 * 179.97438 * 24 17 16 34 33 H 1.09004 * 113.57543 * 334.56800 * 25 4 2 35 34 H 1.09005 * 113.70318 * 105.51526 * 25 4 2 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 1.8289 1.0559 0.0000 4 6 1.9728 -1.3050 0.0064 5 1 2.0383 -1.7511 0.9988 6 6 1.5106 -2.2885 -1.0817 7 6 2.9939 -2.6413 -1.2823 8 1 3.2733 -2.7761 -2.3272 9 7 3.4586 -3.7337 -0.4237 10 6 4.5146 -4.4827 -0.7983 11 8 5.0812 -4.2521 -1.8491 12 7 4.9417 -5.4879 -0.0087 13 6 5.9750 -6.3268 -0.4413 14 6 7.0147 -5.8129 -1.2048 15 6 8.0334 -6.6434 -1.6298 16 6 8.0182 -7.9850 -1.2962 17 6 6.9840 -8.5000 -0.5358 18 9 6.9559 -11.8196 0.2850 19 9 7.3613 -10.6344 -1.6175 20 9 6.5757 -9.8801 1.4126 21 9 8.5298 -10.1761 0.2822 22 9 5.4072 -10.3383 -0.4870 23 6 5.9661 -7.6736 -0.1022 24 6 3.3209 -1.2417 -0.7307 25 1 0.9131 -3.1154 -0.6978 26 1 1.0568 -1.8025 -1.9454 27 1 3.0063 -3.9177 0.4144 28 1 4.5330 -5.6300 0.8593 29 1 7.0267 -4.7651 -1.4664 30 1 8.8422 -6.2445 -2.2240 31 1 8.8156 -8.6325 -1.6300 32 1 5.1586 -8.0763 0.4911 33 1 3.3622 -0.4687 -1.4982 34 1 4.1840 -1.2253 -0.0651 RHF calculation, no. of doubly occupied orbitals= 62 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). 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 REAL300013493715.mol2 35 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 13:42:25 Heat of formation + Delta-G solvation = 234.875207 kcal Electronic energy + Delta-G solvation = -29410.815362 eV Core-core repulsion = 23932.207027 eV Total energy + Delta-G solvation = -5478.608335 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 10.97 seconds Orbital eigenvalues (eV) -44.30253 -44.17853 -44.08179 -44.00116 -43.49343 -42.24378 -40.98014 -39.96140 -38.28594 -36.17317 -34.86694 -34.35041 -32.48638 -30.94291 -26.95809 -26.57231 -24.44010 -24.19085 -22.13983 -21.43207 -20.07381 -19.46867 -18.63750 -17.79546 -17.15120 -17.06794 -16.48505 -16.25976 -15.95765 -15.74681 -15.50745 -15.39034 -15.14871 -15.07212 -14.93937 -14.68239 -14.31512 -14.27369 -14.08779 -14.08121 -14.00576 -13.85047 -13.59535 -13.52808 -13.51848 -13.43284 -13.20102 -13.17895 -13.02341 -12.20446 -12.01422 -11.81230 -11.62167 -11.44512 -11.37767 -11.32501 -10.73940 -10.38444 -10.27709 -10.21813 -9.73569 -9.39573 -5.17987 -4.73270 -3.14756 -0.64578 -0.47429 1.15735 1.69321 2.10917 2.72929 2.88463 3.06236 3.21799 3.34622 3.57908 3.66907 3.71565 3.72671 4.01711 4.03714 4.20773 4.46780 4.54821 4.71990 4.74033 4.79819 4.82817 4.83333 4.95741 5.04520 5.13101 5.15904 5.27886 5.58326 5.69005 6.72347 7.21881 8.07099 8.38055 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.028259 B = 0.002451 C = 0.002357 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 990.600254 B =11422.633993 C =11878.976750 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.744 6.744 2 C 0.470 3.530 3 O -0.741 6.741 4 C -0.176 4.176 5 H 0.107 0.893 6 C -0.112 4.112 7 C 0.164 3.836 8 H 0.111 0.889 9 N -0.700 5.700 10 C 0.713 3.287 11 O -0.592 6.592 12 N -0.665 5.665 13 C 0.230 3.770 14 C -0.103 4.103 15 C -0.009 4.009 16 C -0.121 4.121 17 C 0.354 3.646 18 F -0.217 7.217 19 F -0.154 7.154 20 F -0.169 7.169 21 F -0.155 7.155 22 F -0.168 7.168 23 C -0.154 4.154 24 C -0.120 4.120 25 H 0.091 0.909 26 H 0.074 0.926 27 H 0.416 0.584 28 H 0.434 0.566 29 H 0.181 0.819 30 H 0.230 0.770 31 H 0.197 0.803 32 H 0.189 0.811 33 H 0.067 0.933 34 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.109 -18.621 -2.737 26.821 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 -0.664 6.664 2 C 0.311 3.689 3 O -0.660 6.660 4 C -0.197 4.197 5 H 0.125 0.875 6 C -0.151 4.151 7 C 0.057 3.943 8 H 0.129 0.871 9 N -0.354 5.354 10 C 0.414 3.586 11 O -0.470 6.470 12 N -0.314 5.314 13 C 0.132 3.868 14 C -0.123 4.123 15 C -0.027 4.027 16 C -0.139 4.139 17 C 0.349 3.651 18 F -0.217 7.217 19 F -0.153 7.153 20 F -0.168 7.168 21 F -0.154 7.154 22 F -0.167 7.167 23 C -0.175 4.175 24 C -0.159 4.159 25 H 0.109 0.891 26 H 0.092 0.908 27 H 0.253 0.747 28 H 0.274 0.726 29 H 0.198 0.802 30 H 0.246 0.754 31 H 0.214 0.786 32 H 0.206 0.794 33 H 0.086 0.914 34 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges 19.280 -17.923 -3.668 26.578 hybrid contribution -1.016 -1.426 1.578 2.357 sum 18.264 -19.349 -2.089 26.689 Atomic orbital electron populations 1.90571 1.20510 1.91804 1.63468 1.19336 0.85993 0.88895 0.74704 1.90568 1.74475 1.37733 1.63242 1.23376 0.98233 0.97853 1.00188 0.87546 1.22971 0.95702 0.98070 0.98324 1.21553 0.93486 0.84404 0.94831 0.87121 1.44605 1.31889 1.33149 1.25722 1.15739 0.80676 0.79187 0.82978 1.90937 1.59024 1.72085 1.24914 1.42424 1.37379 1.29716 1.21884 1.16897 0.89054 0.83245 0.97557 1.22291 0.90416 1.04261 0.95340 1.21862 0.99676 0.84562 0.96561 1.22355 0.98241 0.95052 0.98261 1.27164 1.00230 0.35501 1.02255 2.00000 1.79536 1.95806 1.46333 1.99923 1.93951 1.98234 1.23167 1.99918 1.94454 1.80930 1.41488 1.99919 1.58833 1.85832 1.70819 1.99921 1.59438 1.98018 1.59332 1.21295 1.00907 0.88298 1.06950 1.23121 0.96196 0.96837 0.99745 0.89092 0.90767 0.74728 0.72583 0.80163 0.75368 0.78634 0.79388 0.91431 0.90600 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 250. 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 -0.74 -52.29 17.85 19.04 0.34 -51.95 16 2 C 0.47 29.61 7.46 71.24 0.53 30.14 16 3 O -0.74 -52.07 17.46 19.05 0.33 -51.74 16 4 C -0.18 -7.47 4.10 -11.01 -0.05 -7.52 16 5 H 0.11 3.91 8.14 -2.39 -0.02 3.89 16 6 C -0.11 -3.75 7.27 31.12 0.23 -3.52 16 7 C 0.16 4.28 4.33 45.57 0.20 4.47 16 8 H 0.11 2.86 7.46 -2.39 -0.02 2.84 16 9 N -0.70 -12.16 5.27 -455.00 -2.40 -14.56 16 10 C 0.71 11.29 8.41 179.06 1.51 12.79 16 11 O -0.59 -12.68 13.39 -4.00 -0.05 -12.73 16 12 N -0.67 -5.36 5.34 -317.17 -1.69 -7.06 16 13 C 0.23 1.80 6.30 38.15 0.24 2.04 16 14 C -0.10 -0.57 8.70 22.39 0.19 -0.37 16 15 C -0.01 0.00 10.04 22.25 0.22 0.22 16 16 C -0.12 -0.67 8.62 22.29 0.19 -0.48 16 17 C 0.35 4.72 4.82 22.25 0.11 4.83 16 18 F -0.22 -8.11 16.66 44.97 0.75 -7.36 16 19 F -0.15 -4.17 15.31 44.97 0.69 -3.48 16 20 F -0.17 -4.72 15.29 44.97 0.69 -4.03 16 21 F -0.16 -4.09 15.30 44.97 0.69 -3.41 16 22 F -0.17 -4.87 15.32 44.97 0.69 -4.18 16 23 C -0.15 -1.49 8.54 22.39 0.19 -1.29 16 24 C -0.12 -4.22 7.12 31.18 0.22 -4.00 16 25 H 0.09 2.55 8.14 -2.39 -0.02 2.53 16 26 H 0.07 2.79 8.09 -2.39 -0.02 2.77 16 27 H 0.42 5.16 8.72 -92.71 -0.81 4.35 16 28 H 0.43 0.95 8.84 -92.71 -0.82 0.13 16 29 H 0.18 1.37 6.24 -2.91 -0.02 1.35 16 30 H 0.23 -1.90 8.06 -2.91 -0.02 -1.93 16 31 H 0.20 0.66 7.39 -2.91 -0.02 0.64 16 32 H 0.19 1.69 7.39 -2.91 -0.02 1.67 16 33 H 0.07 2.73 8.01 -2.38 -0.02 2.71 16 34 H 0.08 2.41 8.14 -2.38 -0.02 2.39 16 Total: -1.00 -101.81 317.52 1.99 -99.82 By element: Atomic # 1 Polarization: 25.18 SS G_CDS: -1.83 Total: 23.35 kcal Atomic # 6 Polarization: 33.53 SS G_CDS: 3.79 Total: 37.32 kcal Atomic # 7 Polarization: -17.53 SS G_CDS: -4.09 Total: -21.62 kcal Atomic # 8 Polarization: -117.04 SS G_CDS: 0.62 Total: -116.42 kcal Atomic # 9 Polarization: -25.96 SS G_CDS: 3.50 Total: -22.46 kcal Total: -101.81 1.99 -99.82 kcal The number of atoms in the molecule is 34 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. REAL300013493715.mol2 35 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 334.697 kcal (2) G-P(sol) polarization free energy of solvation -101.810 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 232.887 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.988 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.822 kcal (6) G-S(sol) free energy of system = (1) + (5) 234.875 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.98 seconds