butafenacil_CONF201_gas

Title:	butafenacil_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365094
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_CONF201_gas
Cl	3.132408	-2.541165	-1.846486
F	-6.947997	-0.297787	1.073460
F	-6.033107	1.545332	1.725234
F	-6.709380	1.325863	-0.299201
O	2.220247	0.835363	0.869166
O	4.096261	2.028586	-0.565381
O	-2.169359	-1.800269	1.631098
O	-2.438346	0.334386	-2.359861
O	5.547308	1.971216	1.144246
O	3.694640	-0.743337	0.309768
N	-2.282481	-0.705836	-0.344206
N	-4.056813	-0.600893	1.207967
C	3.214108	1.584751	1.582977
C	-0.966962	-1.160145	-0.665708
C	-4.758362	0.169559	0.311116
C	-2.791548	-1.090375	0.885524
C	3.606014	0.893168	2.880416
C	2.548946	2.928630	1.869942
C	1.425200	-0.956261	-0.396086
C	0.127201	-0.549550	-0.091100
C	-2.946725	0.069782	-1.301208
C	-4.265643	0.505193	-0.888781
C	4.441942	1.844232	0.704209
C	-0.792115	-2.189359	-1.572651
C	2.580041	-0.304187	0.281816
C	1.590447	-1.985827	-1.327116
C	-4.591239	-1.023589	2.502908
C	0.484986	-2.592711	-1.907164
C	-6.127163	0.686279	0.707091
C	5.151040	2.208782	-1.516686
C	5.793789	0.908584	-1.870965
C	7.094919	0.687779	-1.762861
H	2.711545	0.680601	3.466593
H	4.146424	-0.034525	2.712565
H	4.245715	1.546402	3.470509
H	1.682784	2.787881	2.517161
H	3.246752	3.588671	2.383582
H	2.219942	3.418128	0.954169
H	-0.026800	0.255724	0.611972
H	-4.816980	1.113441	-1.586340
H	-1.646796	-2.671287	-2.027284
H	-5.307357	-1.835112	2.390393
H	-3.766222	-1.380813	3.106696
H	-5.054375	-0.193753	3.025369
H	0.631808	-3.384118	-2.627994
H	5.888238	2.924866	-1.148422
H	4.655857	2.644163	-2.385642
H	5.135708	0.129125	-2.239934
H	7.533051	-0.256971	-2.053302
H	7.770758	1.437564	-1.371538

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	1.719241
F2	C29	1.332809
F3	C29	1.335453
F4	C29	1.326902
O5	C25	1.331543
O5	C13	1.434876
O6	C23	1.328661
O6	C30	1.431786
O7	C16	1.202892
O8	C21	1.203832
O9	C23	1.196491
O10	C25	1.198318
N11	C16	1.385372
N11	C14	1.428408
N11	C21	1.399520
N12	C15	1.374812
N12	C27	1.463269
N12	C16	1.394438
C13	C18	1.526696
C13	C23	1.532038
C13	C17	1.521586
C14	C24	1.382895
C14	C20	1.378475
C15	C29	1.515722
C15	C22	1.339841
C17	H35	1.088183
C17	H34	1.086661
C17	H33	1.090350
C18	H38	1.089262
C18	H36	1.090385
C18	H37	1.089226
C19	C26	1.397902
C19	C20	1.393998
C19	C25	1.489433
C20	H39	1.080043
C21	C22	1.448870
C22	H40	1.077277
C24	C28	1.380427
C24	H41	1.081400
C26	C28	1.388095
C27	H43	1.082969
C27	H42	1.088143
C27	H44	1.084476
C28	H45	1.080499
C30	H47	1.090801
C30	H46	1.091721
C30	C31	1.493035
C31	C32	1.324153
C31	H48	1.084788
C32	H50	1.082622
C32	H49	1.081142

Total SCF energy

	Value	Units
Total Energy	-2093.78324739	Eh
Nuclear Repulsion	3515.50619833	Eh
Electronic Energy	-5609.28944572	Eh
One Electron Energy	-9868.12090929	Eh
Two Electron Energy	4258.83146357	Eh
Potential Energy	-4180.69114675	Eh
Kinetic Energy	2086.90789936	Eh
Virial Ratio	2.00329451
Dispersion correction	-0.027680587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.07408	-44.05919	-1.98510
y	11.13547	-10.82833	0.30715
z	8.78668	-8.28918	0.49750
μ [Debye]			5.26004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78324739	Eh
Final Single Point Energy	-2093.81092798
Nuclear Repulsion	3515.50619833	Eh
Dispersion correction	-0.027680587	Eh

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