butafenacil_CONF287_gas

Title:	butafenacil_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365071
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_CONF287_gas
Cl	3.296878	-3.011941	-1.727444
F	-5.909185	2.063113	0.361173
F	-6.744948	0.100061	0.156890
F	-5.964626	0.758927	2.059365
O	2.662354	0.079439	1.274388
O	3.203244	2.329733	0.013782
O	-2.410097	-2.573324	0.901518
O	-1.537707	1.167462	-1.515112
O	5.295519	2.368064	0.818063
O	3.989509	-0.484480	-0.434428
N	-1.967219	-0.717184	-0.314651
N	-4.037661	-0.990525	0.788745
C	3.668833	0.923094	1.851471
C	-0.686414	-1.255488	-0.649898
C	-4.403996	0.261877	0.357151
C	-2.775735	-1.503095	0.491304
C	4.813804	0.109066	2.434054
C	2.946723	1.699276	2.950356
C	1.715542	-1.199337	-0.427481
C	0.453702	-0.707888	-0.099418
C	-2.296559	0.547919	-0.815454
C	-3.604503	1.018829	-0.406208
C	4.179512	1.932975	0.819367
C	-0.590790	-2.316752	-1.532552
C	2.923785	-0.518228	0.112108
C	1.800178	-2.280733	-1.306139
C	-4.878670	-1.835711	1.636327
C	0.649456	-2.835698	-1.847442
C	-5.768594	0.799371	0.740901
C	3.530931	3.244762	-1.040267
C	4.138024	2.536422	-2.205534
C	3.568901	2.494036	-3.401036
H	5.495843	0.762642	2.974243
H	4.420765	-0.623754	3.139195
H	5.386810	-0.409532	1.670295
H	2.100058	2.260576	2.556787
H	2.581804	1.015116	3.716653
H	3.633301	2.399593	3.424618
H	0.369217	0.124955	0.583358
H	-3.896278	1.997727	-0.748493
H	-1.480685	-2.748106	-1.970106
H	-5.907671	-1.828432	1.294914
H	-4.511470	-2.852411	1.570058
H	-4.832818	-1.524726	2.677961
H	0.730985	-3.676867	-2.520783
H	4.198695	4.022135	-0.662120
H	2.584235	3.706208	-1.318717
H	5.092048	2.050612	-2.037916
H	4.037205	1.985368	-4.232042
H	2.609952	2.959031	-3.595941

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	1.718218
F2	C29	1.327028
F3	C29	1.335429
F4	C29	1.333571
O5	C13	1.434496
O5	C25	1.332834
O6	C30	1.433763
O6	C23	1.326455
O7	C16	1.203061
O8	C21	1.203832
O9	C23	1.197821
O10	C25	1.198169
N11	C21	1.399912
N11	C16	1.385972
N11	C14	1.429204
N12	C15	1.374404
N12	C16	1.394151
N12	C27	1.462884
C13	C18	1.526909
C13	C17	1.520856
C13	C23	1.531630
C14	C24	1.383656
C14	C20	1.379405
C15	C29	1.516012
C15	C22	1.339732
C17	H34	1.090288
C17	H33	1.088183
C17	H35	1.086558
C18	H37	1.090161
C18	H38	1.089384
C18	H36	1.089402
C19	C26	1.395930
C19	C20	1.393337
C19	C25	1.488260
C20	H39	1.080254
C21	C22	1.449123
C22	H40	1.077280
C24	C28	1.380823
C24	H41	1.081403
C26	C28	1.387500
C27	H44	1.088033
C27	H42	1.084186
C27	H43	1.083008
C28	H45	1.080556
C30	H46	1.092343
C30	H47	1.089358
C30	C31	1.492700
C31	C32	1.324735
C31	H48	1.083637
C32	H49	1.081029
C32	H50	1.083417

Total SCF energy

	Value	Units
Total Energy	-2093.78436061	Eh
Nuclear Repulsion	3543.44522860	Eh
Electronic Energy	-5637.22958921	Eh
One Electron Energy	-9924.07587680	Eh
Two Electron Energy	4286.84628759	Eh
Potential Energy	-4180.68545276	Eh
Kinetic Energy	2086.90109215	Eh
Virial Ratio	2.00329832
Dispersion correction	-0.027524566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.34062	-36.63580	-2.29519
y	10.55417	-10.63629	-0.08212
z	6.34439	-5.64705	0.69734
μ [Debye]			6.10080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78436061	Eh
Final Single Point Energy	-2093.81188517
Nuclear Repulsion	3543.4452286	Eh
Dispersion correction	-0.027524566	Eh

Report data

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