butafenacil_CONF90_water

Title:	butafenacil_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364587
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_CONF90_water
Cl	3.306581	-2.542682	-0.921444
F	-7.028374	0.155608	-1.070315
F	-6.875326	-0.238747	1.028006
F	-6.466606	1.737620	0.261194
O	2.267080	1.273824	0.467807
O	4.693629	0.763120	1.421840
O	-2.017667	-0.508733	1.786735
O	-2.577135	-0.911072	-2.691018
O	5.547571	2.516391	0.323242
O	3.453415	0.459457	-1.243615
N	-2.288511	-0.688542	-0.451377
N	-4.031024	0.087642	0.924426
C	3.162517	2.389399	0.655424
C	-0.932380	-1.121422	-0.567844
C	-4.863655	0.064782	-0.166550
C	-2.737404	-0.381031	0.820132
C	2.777050	2.977496	2.008153
C	2.988561	3.420421	-0.445150
C	1.417450	-0.605243	-0.596348
C	0.092221	-0.199944	-0.466343
C	-3.058584	-0.642091	-1.607250
C	-4.434674	-0.276515	-1.391052
C	4.606481	1.892407	0.746119
C	-0.655261	-2.460012	-0.785991
C	2.496161	0.415261	-0.513501
C	1.688756	-1.954908	-0.820385
C	-4.440761	0.514336	2.267327
C	0.658013	-2.877147	-0.909089
C	-6.322350	0.433526	0.018906
C	5.997768	0.180214	1.632614
C	6.485687	-0.531890	0.414992
C	6.641611	-1.848716	0.371102
H	2.833889	2.238186	2.806404
H	3.442422	3.803076	2.257075
H	1.760068	3.367848	1.967077
H	3.326775	3.074277	-1.419205
H	1.936456	3.694334	-0.519708
H	3.542998	4.323698	-0.197023
H	-0.141866	0.843787	-0.302792
H	-5.089886	-0.290491	-2.247347
H	-1.455833	-3.184481	-0.853368
H	-5.194889	1.289607	2.215828
H	-4.807098	-0.324334	2.855243
H	-3.585189	0.950383	2.770342
H	0.876761	-3.923926	-1.066998
H	5.857807	-0.515339	2.457889
H	6.696926	0.954671	1.953600
H	6.732639	0.071053	-0.452202
H	7.014497	-2.342383	-0.516867
H	6.406671	-2.482032	1.218646

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	1.724253
F2	C29	1.327445
F3	C29	1.332673
F4	C29	1.334232
O5	C13	1.442746
O5	C25	1.323848
O6	C30	1.443947
O6	C23	1.318895
O7	C16	1.211879
O8	C21	1.216017
O9	C23	1.205749
O10	C25	1.204722
N11	C14	1.428300
N11	C16	1.383041
N11	C21	1.389681
N12	C27	1.467425
N12	C15	1.372598
N12	C16	1.379849
C13	C23	1.529790
C13	C17	1.524572
C13	C18	1.518068
C14	C24	1.384271
C14	C20	1.381749
C15	C22	1.341609
C15	C29	1.515967
C17	H33	1.089502
C17	H35	1.090098
C17	H34	1.089158
C18	H36	1.087652
C18	H37	1.089730
C18	H38	1.088520
C19	C26	1.394774
C19	C20	1.391905
C19	C25	1.487249
C20	H39	1.082091
C21	C22	1.440143
C22	H40	1.078304
C24	C28	1.383417
C24	H41	1.081809
C26	C28	1.385938
C27	H44	1.084050
C27	H42	1.082777
C27	H43	1.087757
C28	H45	1.080987
C30	C31	1.492568
C30	H47	1.091622
C30	H46	1.088330
C31	C32	1.326751
C31	H48	1.084689
C32	H49	1.082238
C32	H50	1.083797

Solvation input


CPCM Dielectric	-0.06023584Eh
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	-2093.80664405	Eh
Nuclear Repulsion	3516.98721041	Eh
Electronic Energy	-5610.79385446	Eh
One Electron Energy	-9871.62301522	Eh
Two Electron Energy	4260.82916076	Eh
Potential Energy	-4180.60021401	Eh
Kinetic Energy	2086.79356996	Eh
Virial Ratio	2.00336069
Dispersion correction	-0.028133749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.05025	-46.01242	-2.96217
y	12.90855	-12.71237	0.19617
z	13.16017	-10.78651	2.37365
μ [Debye]			9.66124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80664405	Eh
Final Single Point Energy	-2093.8347778
CPCM Dielectric	-0.06023584	Eh
Nuclear Repulsion	3516.98721041	Eh
Dispersion correction	-0.028133749	Eh

Report data

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