butafenacil_CONF331_gas

Title:	butafenacil_CONF331_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365064
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_CONF331_gas
Cl	3.282774	-2.354202	-1.156429
F	-6.695217	-0.422615	2.221578
F	-6.720296	1.051330	0.667395
F	-7.178522	-1.009214	0.216560
O	3.567682	-0.183647	0.635363
O	4.319704	1.832679	-0.935299
O	-2.647238	-0.335751	-1.988845
O	-2.008002	-1.653146	2.300853
O	4.937520	3.056259	0.835115
O	2.001705	1.396177	0.803468
N	-2.331149	-1.010214	0.145394
N	-4.445203	-0.269354	-0.592521
C	4.602614	0.687883	1.113554
C	-0.968498	-1.308093	-0.160009
C	-4.929588	-0.482988	0.676671
C	-3.107376	-0.521627	-0.892807
C	5.901509	-0.048094	0.793111
C	4.468009	0.922665	2.609597
C	1.373387	-0.734621	-0.006772
C	0.031218	-0.451268	0.242783
C	-2.760267	-1.239211	1.457468
C	-4.160789	-0.937702	1.675408
C	4.610279	2.012396	0.345648
C	-0.652250	-2.470289	-0.840357
C	2.338271	0.279443	0.509773
C	1.681591	-1.902445	-0.709277
C	-5.252606	0.288542	-1.678122
C	0.667668	-2.757607	-1.122676
C	-6.395255	-0.210715	0.946937
C	4.268008	2.994835	-1.772025
C	5.627322	3.460652	-2.180072
C	6.055651	3.435682	-3.434130
H	6.756757	0.550200	1.105032
H	5.936199	-0.994995	1.331728
H	5.992029	-0.255173	-0.272245
H	3.570029	1.480285	2.863778
H	4.447594	-0.035573	3.128799
H	5.323310	1.485722	2.977337
H	-0.216262	0.460229	0.769237
H	-4.546594	-1.105921	2.667162
H	-1.432108	-3.150168	-1.155722
H	-5.465162	1.342007	-1.510590
H	-4.685558	0.198185	-2.595805
H	-6.180832	-0.260036	-1.798942
H	0.920248	-3.654912	-1.669009
H	3.721891	3.789996	-1.259540
H	3.689087	2.687810	-2.642257
H	6.264824	3.852791	-1.396186
H	7.035825	3.803334	-3.705124
H	5.442898	3.053572	-4.241808

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	1.722735
F2	C29	1.326495
F3	C29	1.332874
F4	C29	1.335874
O5	C25	1.319726
O5	C13	1.435032
O6	C30	1.432965
O6	C23	1.325729
O7	C16	1.203153
O8	C21	1.203554
O9	C23	1.198463
O10	C25	1.202759
N11	C16	1.385318
N11	C21	1.399328
N11	C14	1.427873
N12	C16	1.394129
N12	C27	1.463447
N12	C15	1.375179
C13	C18	1.520324
C13	C17	1.526917
C13	C23	1.531037
C14	C24	1.383324
C14	C20	1.376889
C15	C29	1.515043
C15	C22	1.339885
C17	H33	1.089357
C17	H35	1.089063
C17	H34	1.089923
C18	H38	1.088028
C18	H36	1.087160
C18	H37	1.090049
C19	C26	1.397253
C19	C20	1.394268
C19	C25	1.492027
C20	H39	1.081308
C21	C22	1.449092
C22	H40	1.077367
C24	C28	1.380014
C24	H41	1.081605
C26	C28	1.389331
C27	H43	1.082520
C27	H42	1.087674
C27	H44	1.084960
C28	H45	1.080478
C30	H46	1.092321
C30	C31	1.493728
C30	H47	1.089366
C31	C32	1.325425
C31	H48	1.083817
C32	H49	1.081363
C32	H50	1.083429

Total SCF energy

	Value	Units
Total Energy	-2093.78450344	Eh
Nuclear Repulsion	3469.83294550	Eh
Electronic Energy	-5563.61744895	Eh
One Electron Energy	-9776.82829872	Eh
Two Electron Energy	4213.21084977	Eh
Potential Energy	-4180.69343496	Eh
Kinetic Energy	2086.90893151	Eh
Virial Ratio	2.00329462
Dispersion correction	-0.026943077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.35153	-50.31774	-0.96621
y	16.46174	-17.01387	-0.55213
z	-8.29173	7.31214	-0.97959
μ [Debye]			3.76838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78450344	Eh
Final Single Point Energy	-2093.81144652
Nuclear Repulsion	3469.8329455	Eh
Dispersion correction	-0.026943077	Eh

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