butafenacil_CONF821_water

Title:	butafenacil_CONF821_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364593
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_CONF821_water
Cl	3.409707	-3.392558	-1.525060
F	-5.277489	2.074302	1.435596
F	-5.935279	1.677625	-0.561356
F	-6.303527	0.228939	0.971926
O	3.201897	-0.350574	1.107116
O	2.644246	2.100921	0.430696
O	-1.835092	-1.769280	1.715887
O	-1.695352	0.131571	-2.386074
O	4.806110	2.662563	0.335510
O	3.882437	-0.278096	-1.026145
N	-1.763488	-0.803680	-0.323979
N	-3.489005	-0.304387	1.188620
C	4.144581	0.662078	1.529032
C	-0.520346	-1.458173	-0.578155
C	-4.085341	0.452612	0.212019
C	-2.336535	-1.010503	0.914098
C	5.578653	0.169196	1.467466
C	3.754345	0.987227	2.965899
C	1.876740	-1.421673	-0.482058
C	0.650859	-0.842539	-0.179605
C	-2.281588	0.002574	-1.327895
C	-3.536490	0.627382	-1.000542
C	3.925069	1.915502	0.677227
C	-0.490729	-2.672458	-1.241350
C	3.109160	-0.644800	-0.179053
C	1.903040	-2.635395	-1.159873
C	-4.031305	-0.502169	2.537915
C	0.726577	-3.270711	-1.522894
C	-5.413748	1.113443	0.519500
C	2.240088	3.206559	-0.402269
C	0.750002	3.201831	-0.411777
C	0.028167	2.884432	-1.478687
H	6.235370	0.893419	1.947737
H	5.663793	-0.764403	2.023666
H	5.939392	0.004346	0.455434
H	4.366008	1.808649	3.337930
H	2.706620	1.273138	3.051620
H	3.934025	0.121583	3.603835
H	0.608346	0.106155	0.339365
H	-4.006390	1.226469	-1.764196
H	-1.409054	-3.156643	-1.545162
H	-3.207376	-0.568187	3.239181
H	-4.632242	0.340812	2.848936
H	-4.620445	-1.414607	2.592381
H	0.754535	-4.223423	-2.032907
H	2.647280	3.071135	-1.406038
H	2.629629	4.138127	0.012884
H	0.256458	3.470630	0.516614
H	-1.053505	2.904907	-1.449964
H	0.489571	2.614821	-2.421273

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	1.725312
F2	C29	1.334559
F3	C29	1.326102
F4	C29	1.333695
O5	C13	1.446420
O5	C25	1.322649
O6	C23	1.317447
O6	C30	1.442085
O7	C16	1.212458
O8	C21	1.216575
O9	C23	1.204618
O10	C25	1.204157
N11	C16	1.379853
N11	C14	1.427714
N11	C21	1.387919
N12	C16	1.379184
N12	C27	1.467584
N12	C15	1.372011
C13	C23	1.531283
C13	C18	1.524006
C13	C17	1.517658
C14	C20	1.381871
C14	C24	1.383905
C15	C29	1.515225
C15	C22	1.342418
C17	H35	1.086976
C17	H34	1.090052
C17	H33	1.089237
C18	H37	1.089413
C18	H36	1.089620
C18	H38	1.090223
C19	C20	1.389121
C19	C25	1.488020
C19	C26	1.390412
C20	H39	1.082200
C21	C22	1.439557
C22	H40	1.078369
C24	H41	1.081692
C24	C28	1.385282
C26	C28	1.385451
C27	H44	1.087472
C27	H42	1.083970
C27	H43	1.080961
C28	H45	1.080997
C30	H47	1.091748
C30	C31	1.490124
C30	H46	1.091649
C31	C32	1.326682
C31	H48	1.085241
C32	H49	1.082247
C32	H50	1.083537

Solvation input


CPCM Dielectric	-0.05918237Eh
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	-2093.80610922	Eh
Nuclear Repulsion	3616.53738268	Eh
Electronic Energy	-5710.34349190	Eh
One Electron Energy	-10069.94065706	Eh
Two Electron Energy	4359.59716516	Eh
Potential Energy	-4180.62374483	Eh
Kinetic Energy	2086.81763562	Eh
Virial Ratio	2.00334887
Dispersion correction	-0.030167743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.56108	-31.90984	-3.34876
y	11.98590	-11.72925	0.25665
z	12.33411	-10.05798	2.27613
μ [Debye]			10.31258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80610922	Eh
Final Single Point Energy	-2093.83627696
CPCM Dielectric	-0.05918237	Eh
Nuclear Repulsion	3616.53738268	Eh
Dispersion correction	-0.030167743	Eh

Report data

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