butafenacil_CONF70_gas

Title:	butafenacil_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365003
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_CONF70_gas
Cl	3.428785	-3.234754	-0.505173
F	-6.763177	-0.101095	0.080354
F	-5.932341	1.631745	1.063140
F	-6.130271	1.592737	-1.071090
O	3.925298	-0.421995	0.004252
O	3.643368	2.123166	-0.621879
O	-2.205117	-1.654827	1.781390
O	-1.716600	0.058778	-2.386381
O	4.909995	2.750966	1.119943
O	2.567393	0.465734	1.540257
N	-1.963815	-0.811273	-0.301685
N	-3.958436	-0.490080	0.915561
C	4.999396	0.462746	0.359312
C	-0.652371	-1.374842	-0.358865
C	-4.442904	0.255070	-0.132827
C	-2.674148	-1.030513	0.866980
C	6.016868	0.306337	-0.766670
C	5.613034	0.082247	1.697263
C	1.708752	-1.189802	0.090180
C	0.418766	-0.669954	0.145939
C	-2.405203	-0.080126	-1.408596
C	-3.737351	0.469954	-1.251877
C	4.501782	1.911915	0.369635
C	-0.459972	-2.624276	-0.919794
C	2.774324	-0.308105	0.643972
C	1.891899	-2.455893	-0.463691
C	-4.693198	-0.707049	2.162281
C	0.809726	-3.167140	-0.962223
C	-5.830871	0.850502	-0.012863
C	2.997909	3.398835	-0.697583
C	1.836485	3.470969	0.239788
C	0.578796	3.558316	-0.170992
H	6.859165	0.978035	-0.604606
H	6.397889	-0.714670	-0.786389
H	5.578082	0.527705	-1.738421
H	6.502704	0.681394	1.882020
H	4.930262	0.237772	2.528607
H	5.911410	-0.966039	1.676112
H	0.268012	0.308194	0.582878
H	-4.124186	1.050800	-2.072746
H	-1.298470	-3.180434	-1.316480
H	-4.678049	0.180787	2.790964
H	-5.717929	-1.001883	1.965663
H	-4.209271	-1.512546	2.700329
H	0.965821	-4.150989	-1.380869
H	2.666166	3.489125	-1.731352
H	3.715366	4.196251	-0.492502
H	2.063561	3.455927	1.299544
H	-0.239993	3.632330	0.531877
H	0.315971	3.566052	-1.222016

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	1.723474
F2	C29	1.335448
F3	C29	1.333574
F4	C29	1.326800
O5	C13	1.436148
O5	C25	1.321724
O6	C30	1.431670
O6	C23	1.328383
O7	C16	1.202457
O8	C21	1.203965
O9	C23	1.197333
O10	C25	1.202071
N11	C21	1.398088
N11	C16	1.385069
N11	C14	1.428553
N12	C16	1.394211
N12	C27	1.463305
N12	C15	1.374436
C13	C18	1.520343
C13	C17	1.525631
C13	C23	1.532259
C14	C20	1.378052
C14	C24	1.383020
C15	C29	1.515052
C15	C22	1.340244
C17	H34	1.089964
C17	H33	1.089453
C17	H35	1.088961
C18	H38	1.090128
C18	H37	1.086968
C18	H36	1.088405
C19	C25	1.489805
C19	C26	1.394024
C19	C20	1.391911
C20	H39	1.081858
C21	C22	1.449747
C22	H40	1.077427
C24	C28	1.381533
C24	H41	1.081550
C26	C28	1.387626
C27	H44	1.082823
C27	H43	1.084278
C27	H42	1.087991
C28	H45	1.080550
C30	H47	1.092097
C30	H46	1.089442
C30	C31	1.494247
C31	H48	1.083915
C31	C32	1.325953
C32	H50	1.083415
C32	H49	1.081628

Total SCF energy

	Value	Units
Total Energy	-2093.78457263	Eh
Nuclear Repulsion	3563.86225983	Eh
Electronic Energy	-5657.64683245	Eh
One Electron Energy	-9964.77877956	Eh
Two Electron Energy	4307.13194711	Eh
Potential Energy	-4180.69519512	Eh
Kinetic Energy	2086.91062249	Eh
Virial Ratio	2.00329384
Dispersion correction	-0.028791591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.38115	-38.60036	-1.21921
y	11.48307	-11.86451	-0.38144
z	4.61461	-4.97717	-0.36255
μ [Debye]			3.37535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78457263	Eh
Final Single Point Energy	-2093.81336422
Nuclear Repulsion	3563.86225983	Eh
Dispersion correction	-0.028791591	Eh

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