butafenacil_CONF638_water

Title:	butafenacil_CONF638_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364643
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_CONF638_water
Cl	3.173483	-2.939536	-1.524260
F	-6.926272	-0.383732	1.008676
F	-6.110061	1.614492	1.027618
F	-6.824505	0.757379	-0.799330
O	2.213777	0.892381	0.237928
O	5.481463	1.850364	1.089836
O	-2.164883	-1.648153	1.732710
O	-2.521534	-0.517688	-2.638843
O	4.616530	1.518108	-0.946669
O	3.552790	-0.869301	0.536583
N	-2.318937	-1.037411	-0.438737
N	-4.037722	-0.537586	1.088223
C	3.119277	1.780657	0.920755
C	-0.988937	-1.510148	-0.660216
C	-4.792975	-0.069437	0.041985
C	-2.804859	-1.112615	0.853668
C	3.118232	1.507763	2.416689
C	2.582819	3.178998	0.634547
C	1.389218	-1.185446	-0.417449
C	0.079245	-0.758224	-0.209650
C	-3.020460	-0.539338	-1.530157
C	-4.345495	-0.068119	-1.222584
C	4.485933	1.672256	0.241066
C	-0.774151	-2.693061	-1.345598
C	2.509114	-0.397521	0.162407
C	1.595478	-2.369506	-1.129409
C	-4.484758	-0.558893	2.485160
C	0.520747	-3.112885	-1.591877
C	-6.177455	0.480997	0.325773
C	6.814554	1.871840	0.575651
C	7.208225	3.188813	-0.002137
C	6.493102	4.305427	-0.008419
H	3.587529	0.565498	2.689862
H	3.634150	2.308611	2.943597
H	2.088555	1.497004	2.774504
H	2.504308	3.369700	-0.435358
H	1.597747	3.299681	1.085458
H	3.243213	3.928409	1.069044
H	-0.111220	0.163013	0.323963
H	-4.941377	0.297130	-2.043528
H	-1.605856	-3.290169	-1.694630
H	-5.139063	0.275623	2.699058
H	-4.985657	-1.494461	2.723395
H	-3.621011	-0.447128	3.130002
H	0.692270	-4.024849	-2.146155
H	6.958531	1.073118	-0.155463
H	7.452458	1.636849	1.428920
H	8.202912	3.185012	-0.436442
H	6.893011	5.208755	-0.449191
H	5.499596	4.380229	0.416695

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	1.723642
F2	C29	1.332231
F3	C29	1.334893
F4	C29	1.326996
O5	C25	1.325434
O5	C13	1.440561
O6	C30	1.428978
O6	C23	1.320308
O7	C16	1.212058
O8	C21	1.215969
O9	C23	1.204795
O10	C25	1.204925
N11	C21	1.389751
N11	C14	1.428787
N11	C16	1.382782
N12	C15	1.372656
N12	C16	1.380444
N12	C27	1.466877
C13	C17	1.520622
C13	C23	1.530188
C13	C18	1.524815
C14	C24	1.383895
C14	C20	1.381815
C15	C29	1.516673
C15	C22	1.341408
C17	H35	1.090129
C17	H33	1.087532
C17	H34	1.088651
C18	H38	1.089277
C18	H37	1.090070
C18	H36	1.089600
C19	C26	1.396935
C19	C20	1.393459
C19	C25	1.487019
C20	H39	1.081525
C21	C22	1.439572
C22	H40	1.078161
C24	C28	1.383353
C24	H41	1.081709
C26	C28	1.386195
C27	H43	1.087632
C27	H42	1.081797
C27	H44	1.083684
C28	H45	1.080890
C30	C31	1.491051
C30	H47	1.090968
C30	H46	1.092343
C31	H48	1.085374
C31	C32	1.325997
C32	H50	1.083223
C32	H49	1.081762

Solvation input


CPCM Dielectric	-0.06309425Eh
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	-2093.80642299	Eh
Nuclear Repulsion	3469.90449245	Eh
Electronic Energy	-5563.71091544	Eh
One Electron Energy	-9777.56276170	Eh
Two Electron Energy	4213.85184627	Eh
Potential Energy	-4180.59069155	Eh
Kinetic Energy	2086.78426856	Eh
Virial Ratio	2.00336506
Dispersion correction	-0.027076207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.03985	-46.21046	-2.17061
y	22.78133	-21.44490	1.33644
z	13.98634	-11.68441	2.30193
μ [Debye]			8.73007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80642299	Eh
Final Single Point Energy	-2093.83349919
CPCM Dielectric	-0.06309425	Eh
Nuclear Repulsion	3469.90449245	Eh
Dispersion correction	-0.027076207	Eh

Report data

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