butafenacil_CONF91_gas

Title:	butafenacil_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364980
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_CONF91_gas
Cl	3.430973	-2.479633	0.570230
F	-6.845971	-0.483674	-1.704490
F	-6.908842	-0.223665	0.422362
F	-6.478545	1.453010	-0.867064
O	3.706126	-0.040333	-0.883165
O	4.604189	1.208676	1.265239
O	-2.049387	0.488625	1.483069
O	-2.321598	-2.154146	-2.193919
O	5.243635	2.978838	0.038204
O	2.229011	1.585988	-0.486374
N	-2.181796	-0.841763	-0.342078
N	-4.055174	0.380190	0.412890
C	4.791412	0.882395	-1.060292
C	-0.815602	-1.215642	-0.157956
C	-4.793049	-0.179630	-0.602868
C	-2.713347	0.041720	0.585418
C	4.663042	1.642001	-2.370889
C	6.044678	0.009737	-1.059530
C	1.533634	-0.661394	-0.243542
C	0.195131	-0.315298	-0.416310
C	-2.867132	-1.406465	-1.423799
C	-4.263215	-1.024764	-1.497193
C	4.879648	1.842440	0.130795
C	-0.509407	-2.490390	0.284763
C	2.517191	0.419092	-0.538733
C	1.831767	-1.944698	0.219506
C	-4.585696	1.392638	1.326986
C	0.809709	-2.849121	0.475866
C	-6.270115	0.148250	-0.689548
C	4.560307	1.954602	2.487021
C	3.141833	2.227728	2.861210
C	2.599404	1.830166	4.002955
H	5.559814	2.233132	-2.546547
H	4.560487	0.935398	-3.194624
H	3.812465	2.318389	-2.377898
H	6.933269	0.632350	-1.156717
H	6.126906	-0.573407	-0.143754
H	6.021671	-0.679405	-1.903715
H	-0.041303	0.684103	-0.754760
H	-4.847169	-1.465128	-2.288269
H	-1.295755	-3.203652	0.490949
H	-3.830018	1.592600	2.075856
H	-4.800548	2.319792	0.800924
H	-5.478206	1.040021	1.833754
H	1.053728	-3.837489	0.837981
H	5.125812	2.882117	2.380985
H	5.049939	1.336211	3.240146
H	2.554416	2.791067	2.144254
H	1.574070	2.063926	4.252981
H	3.158299	1.258843	4.734278

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	1.722389
F2	C29	1.327044
F3	C29	1.335154
F4	C29	1.333174
O5	C25	1.320330
O5	C13	1.435495
O6	C23	1.328344
O6	C30	1.432160
O7	C16	1.202641
O8	C21	1.204043
O9	C23	1.196854
O10	C25	1.203094
N11	C21	1.399534
N11	C14	1.428346
N11	C16	1.386844
N12	C16	1.394571
N12	C15	1.374635
N12	C27	1.463583
C13	C18	1.527157
C13	C23	1.532371
C13	C17	1.520245
C14	C20	1.378023
C14	C24	1.383741
C15	C29	1.515501
C15	C22	1.339699
C17	H33	1.088344
C17	H35	1.086753
C17	H34	1.090112
C18	H38	1.089997
C18	H36	1.089351
C18	H37	1.088790
C19	C20	1.393277
C19	C25	1.490628
C19	C26	1.396483
C20	H39	1.081319
C21	C22	1.449183
C22	H40	1.077369
C24	C28	1.380317
C24	H41	1.081480
C26	C28	1.388634
C27	H42	1.082516
C27	H43	1.087436
C27	H44	1.085231
C28	H45	1.080529
C30	H47	1.090571
C30	C31	1.492208
C30	H46	1.091478
C31	H48	1.084636
C31	C32	1.325091
C32	H49	1.080956
C32	H50	1.083331

Total SCF energy

	Value	Units
Total Energy	-2093.78343933	Eh
Nuclear Repulsion	3527.58780294	Eh
Electronic Energy	-5621.37124228	Eh
One Electron Energy	-9892.40120012	Eh
Two Electron Energy	4271.02995784	Eh
Potential Energy	-4180.68540686	Eh
Kinetic Energy	2086.90196753	Eh
Virial Ratio	2.00329746
Dispersion correction	-0.028038409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.77059	-44.73963	-0.96904
y	14.23609	-14.69205	-0.45596
z	9.00506	-8.32439	0.68067
μ [Debye]			3.22544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78343933	Eh
Final Single Point Energy	-2093.81147774
Nuclear Repulsion	3527.58780294	Eh
Dispersion correction	-0.028038409	Eh

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