butafenacil_CONF54_water

Title:	butafenacil_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364671
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_CONF54_water
Cl	3.388251	-3.289901	-1.384652
F	-6.566451	0.205522	0.165496
F	-5.697771	1.267673	1.834891
F	-5.718526	2.150960	-0.116797
O	2.914864	-0.073129	1.299872
O	2.738876	2.240616	0.101957
O	-2.225138	-2.274726	1.341957
O	-1.395460	0.815261	-1.859353
O	4.937156	2.603003	0.336073
O	3.985841	-0.406548	-0.636977
N	-1.834967	-0.754847	-0.282790
N	-3.865136	-0.764123	0.901088
C	3.845428	0.947622	1.723651
C	-0.571889	-1.371055	-0.531769
C	-4.222014	0.377835	0.229410
C	-2.620345	-1.324747	0.701474
C	5.206457	0.364436	2.056476
C	3.213256	1.573730	2.960184
C	1.821920	-1.334560	-0.323065
C	0.577149	-0.778730	-0.045786
C	-2.157747	0.377105	-1.019023
C	-3.434848	0.953130	-0.691818
C	3.927532	2.013590	0.627236
C	-0.505426	-2.537228	-1.273419
C	3.035765	-0.582264	0.082808
C	1.882227	-2.513458	-1.064392
C	-4.685782	-1.401720	1.937551
C	0.724801	-3.119374	-1.525681
C	-5.564562	1.005823	0.534834
C	2.622752	3.101641	-1.051546
C	3.050243	2.374746	-2.285741
C	2.186463	1.763109	-3.086050
H	5.089898	-0.429205	2.793927
H	5.726664	-0.039562	1.191907
H	5.836717	1.132551	2.501486
H	3.166094	0.840371	3.765282
H	3.823263	2.408298	3.303850
H	2.206795	1.941890	2.765125
H	0.505453	0.135443	0.528147
H	-3.724331	1.848626	-1.217925
H	-1.406771	-2.997974	-1.655056
H	-4.459651	-0.993132	2.920939
H	-5.742042	-1.293417	1.725438
H	-4.478382	-2.465619	1.940708
H	0.779467	-4.039874	-2.089493
H	3.190867	4.018768	-0.894291
H	1.565145	3.353678	-1.093915
H	4.112745	2.335555	-2.499388
H	2.515719	1.221952	-3.963655
H	1.120144	1.777406	-2.893150

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	1.724395
F2	C29	1.334419
F3	C29	1.332838
F4	C29	1.326524
O5	C13	1.444808
O5	C25	1.324794
O6	C23	1.319228
O6	C30	1.444098
O7	C16	1.211968
O8	C21	1.216231
O9	C23	1.204792
O10	C25	1.204828
N11	C21	1.388359
N11	C16	1.382165
N11	C14	1.427259
N12	C15	1.372072
N12	C16	1.379728
N12	C27	1.467735
C13	C17	1.517656
C13	C23	1.531390
C13	C18	1.523373
C14	C20	1.381056
C14	C24	1.383626
C15	C29	1.513304
C15	C22	1.341363
C17	H33	1.089627
C17	H35	1.088697
C17	H34	1.086881
C18	H37	1.089366
C18	H38	1.089290
C18	H36	1.090056
C19	C25	1.484622
C19	C26	1.393916
C19	C20	1.391145
C20	H39	1.081782
C21	C22	1.438699
C22	H40	1.078194
C24	H41	1.081830
C24	C28	1.384192
C26	C28	1.385481
C27	H44	1.083931
C27	H43	1.082777
C27	H42	1.088637
C28	H45	1.080830
C30	H47	1.088049
C30	C31	1.494778
C30	H46	1.090232
C31	H48	1.084478
C31	C32	1.326918
C32	H49	1.082336
C32	H50	1.083721

Solvation input


CPCM Dielectric	-0.05716664Eh
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	-2093.80425022	Eh
Nuclear Repulsion	3599.29065433	Eh
Electronic Energy	-5693.09490455	Eh
One Electron Energy	-10036.14824365	Eh
Two Electron Energy	4343.05333910	Eh
Potential Energy	-4180.63899947	Eh
Kinetic Energy	2086.83474925	Eh
Virial Ratio	2.00333975
Dispersion correction	-0.029650230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.00940	-34.87650	-3.86711
y	9.71579	-9.77512	-0.05933
z	7.15804	-5.59947	1.55857
μ [Debye]			10.59877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80425022	Eh
Final Single Point Energy	-2093.83390045
CPCM Dielectric	-0.05716664	Eh
Nuclear Repulsion	3599.29065433	Eh
Dispersion correction	-0.029650230	Eh

Report data

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