butafenacil_CONF72_gas

Title:	butafenacil_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365000
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_CONF72_gas
Cl	3.422651	-3.301905	-0.409178
F	-6.719780	-0.240064	-0.003444
F	-6.023137	1.657283	0.759004
F	-6.182981	1.334976	-1.354422
O	3.913251	-0.432504	-0.053935
O	3.569606	2.136785	-0.533009
O	-2.164451	-1.446974	1.841142
O	-1.690511	-0.112250	-2.463272
O	4.956693	2.699073	1.136914
O	2.637895	0.366616	1.599856
N	-1.941610	-0.814648	-0.316648
N	-3.925622	-0.371898	0.878933
C	4.999838	0.444528	0.278134
C	-0.637495	-1.396069	-0.336434
C	-4.431904	0.232096	-0.246868
C	-2.642188	-0.916442	0.873820
C	5.948885	0.351382	-0.913009
C	5.693046	0.006877	1.558476
C	1.719799	-1.233547	0.122799
C	0.438861	-0.692762	0.160489
C	-2.384320	-0.181215	-1.481849
C	-3.730750	0.346071	-1.383065
C	4.499085	1.888807	0.383208
C	-0.459724	-2.663345	-0.861100
C	2.801887	-0.362441	0.659181
C	1.889940	-2.514009	-0.398734
C	-4.623795	-0.398825	2.164704
C	0.802176	-3.225641	-0.882568
C	-5.852556	0.754472	-0.208099
C	2.944390	3.424306	-0.526175
C	1.853719	3.491925	0.492335
C	0.578391	3.671628	0.177043
H	6.334838	-0.663848	-1.004093
H	5.450320	0.613846	-1.845023
H	6.794647	1.022983	-0.770192
H	5.984557	-1.040182	1.474480
H	6.594637	0.596332	1.714020
H	5.062267	0.127348	2.435460
H	0.299018	0.297954	0.572814
H	-4.137293	0.813576	-2.264446
H	-1.304591	-3.217103	-1.247480
H	-4.114366	-1.106088	2.807056
H	-4.601131	0.577582	2.644934
H	-5.650643	-0.728534	2.050406
H	0.946769	-4.222334	-1.273979
H	2.543076	3.552580	-1.530995
H	3.690053	4.202647	-0.349300
H	2.150689	3.399952	1.530771
H	-0.186364	3.743822	0.938265
H	0.248878	3.762466	-0.850985

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	1.723396
F2	C29	1.335314
F3	C29	1.333962
F4	C29	1.326734
O5	C13	1.435314
O5	C25	1.322336
O6	C30	1.431311
O6	C23	1.328487
O7	C16	1.202252
O8	C21	1.203876
O9	C23	1.197501
O10	C25	1.201369
N11	C21	1.398186
N11	C16	1.385058
N11	C14	1.427991
N12	C16	1.394187
N12	C27	1.463345
N12	C15	1.374248
C13	C23	1.532232
C13	C18	1.520313
C13	C17	1.525840
C14	C20	1.378447
C14	C24	1.383064
C15	C29	1.514144
C15	C22	1.339982
C17	H33	1.089930
C17	H35	1.089384
C17	H34	1.089084
C18	H38	1.086967
C18	H36	1.090122
C18	H37	1.088355
C19	C25	1.489109
C19	C26	1.393028
C19	C20	1.390925
C20	H39	1.082167
C21	C22	1.449366
C22	H40	1.077344
C24	C28	1.381676
C24	H41	1.081544
C26	C28	1.386992
C27	H42	1.082753
C27	H44	1.084522
C27	H43	1.088350
C28	H45	1.080512
C30	H47	1.092297
C30	H46	1.089573
C30	C31	1.493820
C31	H48	1.083974
C31	C32	1.325958
C32	H49	1.081444
C32	H50	1.083361

Total SCF energy

	Value	Units
Total Energy	-2093.78454462	Eh
Nuclear Repulsion	3560.50521411	Eh
Electronic Energy	-5654.28975873	Eh
One Electron Energy	-9958.01422101	Eh
Two Electron Energy	4303.72446227	Eh
Potential Energy	-4180.70433791	Eh
Kinetic Energy	2086.91979329	Eh
Virial Ratio	2.00328942
Dispersion correction	-0.028622207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.60839	-38.83978	-1.23139
y	13.08907	-13.32121	-0.23214
z	5.65831	-6.03663	-0.37832
μ [Debye]			3.32707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78454462	Eh
Final Single Point Energy	-2093.81316683
Nuclear Repulsion	3560.50521411	Eh
Dispersion correction	-0.028622207	Eh

Report data

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