butafenacil_CONF775_water

Title:	butafenacil_CONF775_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364606
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_CONF775_water
Cl	3.169349	-3.026442	-0.819065
F	-7.189851	-0.427012	-0.363977
F	-6.549724	0.831375	1.272140
F	-6.473623	1.556675	-0.739246
O	2.288520	1.008348	0.124765
O	5.575019	1.972209	0.899210
O	-2.680393	-2.216786	1.529900
O	-1.964344	0.389698	-2.101432
O	4.788600	1.087519	-0.999451
O	3.453802	-0.682624	1.010704
N	-2.329668	-0.926460	-0.292093
N	-4.444016	-1.030407	0.729905
C	3.226984	1.996176	0.593671
C	-0.995289	-1.427993	-0.378555
C	-4.873690	-0.049422	-0.128532
C	-3.125783	-1.438417	0.714360
C	3.129435	2.167162	2.100961
C	2.825352	3.283347	-0.118085
C	1.370043	-1.117520	-0.064090
C	0.063813	-0.644520	0.036156
C	-2.731152	0.006934	-1.239134
C	-4.086500	0.466712	-1.084230
C	4.611870	1.604249	0.074288
C	-0.775057	-2.685073	-0.914541
C	2.489703	-0.267311	0.420086
C	1.582704	-2.388378	-0.598905
C	-5.288977	-1.666821	1.745478
C	0.516784	-3.164702	-1.025904
C	-6.286532	0.480055	0.013815
C	6.928284	1.738702	0.501517
C	7.464957	2.769450	-0.432563
C	6.866690	3.887261	-0.820720
H	3.683981	3.050258	2.413778
H	2.086343	2.327031	2.374227
H	3.506153	1.314691	2.661392
H	2.816547	3.159318	-1.200643
H	1.832598	3.594726	0.207201
H	3.524065	4.081250	0.130328
H	-0.128144	0.333733	0.456525
H	-4.428320	1.234279	-1.759710
H	-1.605070	-3.291306	-1.252286
H	-4.960642	-2.690886	1.882165
H	-5.223821	-1.145655	2.697931
H	-6.319933	-1.715828	1.419906
H	0.693722	-4.140806	-1.454894
H	7.035019	0.739767	0.072696
H	7.502252	1.746983	1.429362
H	8.465457	2.543739	-0.787776
H	7.366325	4.567778	-1.497125
H	5.873299	4.175271	-0.498661

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	1.724250
F2	C29	1.334722
F3	C29	1.332696
F4	C29	1.327108
O5	C25	1.324762
O5	C13	1.440969
O6	C30	1.429689
O6	C23	1.320434
O7	C16	1.212162
O8	C21	1.215755
O9	C23	1.204641
O10	C25	1.204492
N11	C21	1.388993
N11	C16	1.381610
N11	C14	1.428138
N12	C15	1.372540
N12	C16	1.380019
N12	C27	1.466414
C13	C17	1.520091
C13	C23	1.530122
C13	C18	1.524701
C14	C24	1.384209
C14	C20	1.381127
C15	C29	1.515497
C15	C22	1.341425
C17	H33	1.088685
C17	H34	1.090080
C17	H35	1.087523
C18	H38	1.089292
C18	H37	1.090105
C18	H36	1.089675
C19	C26	1.395110
C19	C20	1.392844
C19	C25	1.486916
C20	H39	1.081913
C21	C22	1.439569
C22	H40	1.078088
C24	C28	1.382497
C24	H41	1.081902
C26	C28	1.386071
C27	H43	1.087670
C27	H44	1.082252
C27	H42	1.084065
C28	H45	1.080795
C30	H47	1.091056
C30	H46	1.092314
C30	C31	1.490961
C31	C32	1.325930
C31	H48	1.085413
C32	H49	1.081787
C32	H50	1.083281

Solvation input


CPCM Dielectric	-0.06425927Eh
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	-2093.80667277	Eh
Nuclear Repulsion	3464.22199473	Eh
Electronic Energy	-5558.02866750	Eh
One Electron Energy	-9766.50623061	Eh
Two Electron Energy	4208.47756310	Eh
Potential Energy	-4180.60711330	Eh
Kinetic Energy	2086.80044052	Eh
Virial Ratio	2.00335740
Dispersion correction	-0.027174772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.25905	-46.73460	-2.47554
y	21.17897	-20.09902	1.07995
z	8.12588	-6.71594	1.40994
μ [Debye]			7.74416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80667277	Eh
Final Single Point Energy	-2093.83384754
CPCM Dielectric	-0.06425927	Eh
Nuclear Repulsion	3464.22199473	Eh
Dispersion correction	-0.027174772	Eh

Report data

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