butafenacil_CONF60_gas

Title:	butafenacil_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365020
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_CONF60_gas
Cl	3.436247	-2.445871	-1.532450
F	-5.980445	1.453511	1.405821
F	-6.571734	1.200031	-0.639792
F	-6.889231	-0.392840	0.752349
O	3.761104	-0.567149	0.540042
O	4.521522	1.783928	-0.445687
O	-2.146609	-1.921690	1.550656
O	-2.207619	0.163255	-2.473475
O	5.071741	2.512911	1.602509
O	2.205434	0.907190	1.146820
N	-2.151807	-0.836305	-0.433014
N	-4.007711	-0.722787	1.019285
C	4.795550	0.147890	1.232949
C	-0.800315	-1.240766	-0.655080
C	-4.661519	0.036068	0.077507
C	-2.727136	-1.215472	0.768953
C	6.097678	-0.464756	0.724449
C	4.665821	-0.029102	2.737474
C	1.556940	-0.909121	-0.222292
C	0.220231	-0.569242	-0.020389
C	-2.770633	-0.086499	-1.439178
C	-4.111474	0.347978	-1.103941
C	4.783017	1.630020	0.846479
C	-0.509755	-2.274333	-1.527077
C	2.532267	-0.087059	0.552379
C	1.841365	-1.943940	-1.118215
C	-4.609397	-1.129691	2.289377
C	0.807459	-2.615907	-1.759672
C	-6.040871	0.574296	0.402850
C	4.411350	3.118544	-0.955131
C	3.051539	3.681372	-0.704372
C	2.224568	4.037984	-1.676268
H	6.150824	-1.517480	1.002097
H	6.179014	-0.391191	-0.358934
H	6.949444	0.045523	1.172859
H	5.524986	0.411290	3.240229
H	3.771043	0.442001	3.136472
H	4.643355	-1.092119	2.979252
H	-0.006584	0.246079	0.652381
H	-4.626611	0.946087	-1.836992
H	-1.302892	-2.807024	-2.033681
H	-5.333091	-1.929690	2.147098
H	-3.819334	-1.497336	2.932454
H	-5.081931	-0.289069	2.785955
H	1.043773	-3.410522	-2.452741
H	4.603544	3.034176	-2.024198
H	5.184264	3.751181	-0.513588
H	2.759084	3.802311	0.332231
H	1.251293	4.458798	-1.465665
H	2.482445	3.920166	-2.721712

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	1.722549
F2	C29	1.335148
F3	C29	1.326824
F4	C29	1.333123
O5	C25	1.319348
O5	C13	1.435785
O6	C23	1.327313
O6	C30	1.432784
O7	C16	1.202836
O8	C21	1.203799
O9	C23	1.197681
O10	C25	1.203624
N11	C16	1.385459
N11	C14	1.428087
N11	C21	1.399114
N12	C16	1.394732
N12	C27	1.463124
N12	C15	1.374871
C13	C18	1.520444
C13	C17	1.526252
C13	C23	1.531739
C14	C20	1.376696
C14	C24	1.383136
C15	C29	1.515965
C15	C22	1.340021
C17	H33	1.090019
C17	H34	1.088920
C17	H35	1.089478
C18	H37	1.087090
C18	H38	1.090397
C18	H36	1.088518
C19	C26	1.398008
C19	C25	1.492369
C19	C20	1.393942
C20	H39	1.081116
C21	C22	1.448796
C22	H40	1.077248
C24	C28	1.380517
C24	H41	1.081422
C26	C28	1.389953
C27	H42	1.088106
C27	H43	1.083010
C27	H44	1.084677
C28	H45	1.080556
C30	H47	1.092056
C30	C31	1.492897
C30	H46	1.089477
C31	C32	1.325004
C31	H48	1.083837
C32	H50	1.083206
C32	H49	1.081065

Total SCF energy

	Value	Units
Total Energy	-2093.78397113	Eh
Nuclear Repulsion	3522.66167702	Eh
Electronic Energy	-5616.44564815	Eh
One Electron Energy	-9882.59433228	Eh
Two Electron Energy	4266.14868413	Eh
Potential Energy	-4180.68645855	Eh
Kinetic Energy	2086.90248742	Eh
Virial Ratio	2.00329746
Dispersion correction	-0.027647960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.88424	-42.82058	-0.93634
y	8.82295	-9.54933	-0.72638
z	7.17307	-7.21600	-0.04293
μ [Debye]			3.01416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78397113	Eh
Final Single Point Energy	-2093.81161909
Nuclear Repulsion	3522.66167702	Eh
Dispersion correction	-0.027647960	Eh

Report data

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