butafenacil_CONF175_water

Title:	butafenacil_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364744
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF175_water
Cl	3.350941	-3.080483	-0.271467
F	-6.149632	1.789660	-0.498055
F	-6.697719	0.150535	-1.761239
F	-6.875454	-0.051490	0.362881
O	3.691748	-0.249161	-0.120591
O	3.437514	1.943811	1.314124
O	-1.976515	-0.162395	1.660554
O	-2.370101	-1.879229	-2.504214
O	4.695740	3.121011	-0.115696
O	2.286924	1.053644	-1.259402
N	-2.192992	-1.030614	-0.409658
N	-3.956796	0.164147	0.581695
C	4.759823	0.713690	-0.211663
C	-0.848120	-1.502090	-0.332793
C	-4.702929	-0.072879	-0.547088
C	-2.670595	-0.327302	0.680597
C	5.306142	0.805081	-1.626503
C	5.832666	0.195043	0.739766
C	1.515571	-1.048853	-0.494134
C	0.190766	-0.621283	-0.545403
C	-2.889998	-1.277855	-1.584051
C	-4.233793	-0.764406	-1.595709
C	4.281749	2.070917	0.303733
C	-0.592817	-2.837658	-0.076977
C	2.533716	0.018731	-0.685763
C	1.765173	-2.404296	-0.259729
C	-4.441513	0.979122	1.702337
C	0.714471	-3.287598	-0.055110
C	-6.119222	0.461814	-0.607472
C	2.932821	3.127465	1.933527
C	3.861903	3.711490	2.942359
C	5.024066	3.213101	3.341095
H	5.549188	-0.195413	-1.983778
H	4.616920	1.266080	-2.329943
H	6.228200	1.384099	-1.629564
H	6.665589	0.895732	0.776161
H	5.451736	0.059000	1.751396
H	6.213879	-0.760685	0.379775
H	-0.025706	0.419915	-0.743589
H	-4.827175	-0.950688	-2.476141
H	-1.403362	-3.532896	0.095432
H	-5.377625	0.593805	2.091855
H	-3.715278	0.933116	2.502431
H	-4.550526	2.018646	1.407269
H	0.916656	-4.334834	0.120216
H	2.004664	2.822213	2.419217
H	2.664957	3.872683	1.180748
H	3.492704	4.632650	3.381814
H	5.609127	3.724236	4.093794
H	5.446009	2.295014	2.950940

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.723957
F2	C29	1.332693
F3	C29	1.327679
F4	C29	1.333024
O5	C13	1.440889
O5	C25	1.316140
O6	C23	1.322792
O6	C30	1.428080
O7	C16	1.212129
O8	C21	1.215995
O9	C23	1.204162
O10	C25	1.208724
N11	C16	1.382537
N11	C14	1.427193
N11	C21	1.387856
N12	C16	1.380441
N12	C27	1.467983
N12	C15	1.373698
C13	C18	1.524862
C13	C17	1.519404
C13	C23	1.528481
C14	C24	1.383605
C14	C20	1.378517
C15	C29	1.515067
C15	C22	1.340859
C17	H35	1.088789
C17	H34	1.087371
C17	H33	1.089819
C18	H36	1.089059
C18	H38	1.090107
C18	H37	1.089500
C19	C26	1.398025
C19	C20	1.393037
C19	C25	1.487641
C20	H39	1.081772
C21	C22	1.438593
C22	H40	1.077944
C24	C28	1.382724
C24	H41	1.081695
C26	C28	1.387828
C27	H43	1.081519
C27	H44	1.086075
C27	H42	1.084665
C28	H45	1.080889
C30	H46	1.091123
C30	H47	1.092601
C30	C31	1.490644
C31	C32	1.325898
C31	H48	1.085341
C32	H49	1.081717
C32	H50	1.083116

Solvation input


CPCM Dielectric	-0.05762030Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80502026	Eh
Nuclear Repulsion	3506.03477017	Eh
Electronic Energy	-5599.83979043	Eh
One Electron Energy	-9849.42288052	Eh
Two Electron Energy	4249.58309009	Eh
Potential Energy	-4180.63536162	Eh
Kinetic Energy	2086.83034136	Eh
Virial Ratio	2.00334224
Dispersion correction	-0.027764933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.78791	-48.63555	-1.84764
y	16.51095	-16.95329	-0.44234
z	15.48138	-13.48714	1.99424
μ [Debye]			7.00099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80502026	Eh
Final Single Point Energy	-2093.83278519
CPCM Dielectric	-0.0576203	Eh
Nuclear Repulsion	3506.03477017	Eh
Dispersion correction	-0.027764933	Eh

Report data

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