butafenacil_CONF260_gas

Title:	butafenacil_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365078
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_CONF260_gas
Cl	3.368566	-3.117626	-0.015967
F	-6.923421	-0.169141	0.310906
F	-6.152625	1.676467	-0.504072
F	-6.677105	0.058264	-1.806903
O	3.670360	-0.275569	0.021922
O	3.431531	2.082134	1.216125
O	-1.992845	-0.104442	1.669368
O	-2.425435	-2.203926	-2.327624
O	4.780397	3.055864	-0.287807
O	2.280953	0.940102	-1.233805
N	-2.199059	-1.142787	-0.329740
N	-3.989034	0.083596	0.595243
C	4.749129	0.657843	-0.135152
C	-0.848877	-1.594527	-0.226026
C	-4.725754	-0.200184	-0.529925
C	-2.676199	-0.368241	0.714947
C	5.324975	0.597171	-1.541629
C	5.787668	0.220053	0.894625
C	1.514425	-1.119415	-0.358050
C	0.186043	-0.714572	-0.456087
C	-2.912137	-1.502356	-1.479477
C	-4.251658	-0.953657	-1.531222
C	4.309262	2.079651	0.219552
C	-0.579597	-2.915864	0.081230
C	2.523444	-0.045353	-0.589364
C	1.776732	-2.459297	-0.066322
C	-4.471760	0.926481	1.689612
C	0.730721	-3.347471	0.146176
C	-6.132944	0.349251	-0.632775
C	2.999079	3.355307	1.706700
C	3.969971	3.909096	2.697612
C	4.633209	5.041584	2.518854
H	5.590119	-0.432523	-1.782276
H	4.631214	0.966923	-2.292506
H	6.228587	1.200320	-1.600418
H	5.375087	0.214792	1.902612
H	6.142138	-0.784462	0.663668
H	6.641892	0.895439	0.873711
H	-0.024371	0.314925	-0.711264
H	-4.836542	-1.178358	-2.407613
H	-1.386755	-3.613313	0.258745
H	-5.486550	0.665080	1.967131
H	-3.835932	0.758266	2.549838
H	-4.420777	1.981685	1.428440
H	0.949021	-4.383861	0.360266
H	2.037194	3.153566	2.179390
H	2.836815	4.050969	0.882043
H	4.112033	3.333963	3.607056
H	5.314299	5.424118	3.266687
H	4.524299	5.625131	1.613783

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	1.723331
F2	C29	1.335709
F3	C29	1.333587
F4	C29	1.326409
O5	C13	1.435156
O5	C25	1.319881
O6	C30	1.431310
O6	C23	1.327997
O7	C16	1.203113
O8	C21	1.203508
O9	C23	1.196818
O10	C25	1.202176
N11	C16	1.385264
N11	C14	1.427521
N11	C21	1.399880
N12	C16	1.393564
N12	C27	1.463258
N12	C15	1.374515
C13	C17	1.521005
C13	C18	1.526651
C13	C23	1.529979
C14	C24	1.383058
C14	C20	1.377791
C15	C29	1.514147
C15	C22	1.339808
C17	H35	1.088007
C17	H33	1.090175
C17	H34	1.087123
C18	H38	1.089166
C18	H37	1.089973
C18	H36	1.089169
C19	C26	1.396135
C19	C20	1.392159
C19	C25	1.491722
C20	H39	1.081320
C21	C22	1.448470
C22	H40	1.077331
C24	C28	1.381100
C24	H41	1.081411
C26	C28	1.388577
C27	H44	1.088240
C27	H42	1.084042
C27	H43	1.082849
C28	H45	1.080552
C30	C31	1.493727
C30	H46	1.090577
C30	H47	1.091024
C31	H48	1.085379
C31	C32	1.324526
C32	H49	1.081420
C32	H50	1.082378

Total SCF energy

	Value	Units
Total Energy	-2093.78416179	Eh
Nuclear Repulsion	3488.71480470	Eh
Electronic Energy	-5582.49896649	Eh
One Electron Energy	-9814.58405500	Eh
Two Electron Energy	4232.08508851	Eh
Potential Energy	-4180.70673649	Eh
Kinetic Energy	2086.92257469	Eh
Virial Ratio	2.00328790
Dispersion correction	-0.027141135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.39860	-47.38312	-0.98452
y	19.80364	-19.85540	-0.05176
z	13.82003	-12.44012	1.37992
μ [Debye]			4.31067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78416179	Eh
Final Single Point Energy	-2093.81130293
Nuclear Repulsion	3488.7148047	Eh
Dispersion correction	-0.027141135	Eh

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