epyrifenacil_CONF20_gas

Title:	epyrifenacil_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364297
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF20_gas
Cl	4.944139	-2.375000	0.426844
F	0.132692	-3.824836	0.196691
F	-5.621240	-1.628609	-0.176235
F	-5.278946	0.450682	-0.636887
F	-5.347768	-1.002482	-2.209435
O	3.840517	0.116469	-0.435912
O	-0.947684	-0.898968	1.630732
O	-0.609672	-1.867548	-2.783493
O	2.162349	1.349086	1.404570
O	-0.764961	3.257401	2.029353
O	-0.240068	2.063914	0.208916
N	-0.777550	-1.367927	-0.575595
N	-2.859936	-0.852933	0.399045
N	2.540115	3.392063	0.442583
C	0.610878	-1.609688	-0.391732
C	-3.442554	-1.012432	-0.837254
C	-1.486385	-1.025188	0.561154
C	-1.307566	-1.554822	-1.854707
C	-2.737722	-1.330641	-1.931022
C	1.533496	-0.602281	-0.590195
C	1.034434	-2.858706	0.018290
C	-3.623083	-0.646832	1.629337
C	2.872134	-0.824660	-0.315598
C	-4.936035	-0.798180	-0.964756
C	2.366504	-3.115187	0.255761
C	3.282441	-2.088415	0.099199
C	3.553738	1.444137	-0.481740
C	2.743772	2.099243	0.463245
C	4.154280	2.214274	-1.453249
C	3.946713	3.589729	-1.463255
C	1.158883	1.949636	2.178658
C	3.126847	4.128800	-0.495003
C	-0.012365	2.417322	1.332558
C	-1.881378	3.865765	1.372014
C	-3.095156	2.964757	1.316973
H	-3.197354	-1.439925	-2.899146
H	1.181544	0.361571	-0.929459
H	-2.937156	-0.310533	2.396632
H	-4.381832	0.116984	1.502948
H	-4.085951	-1.573671	1.963934
H	2.687375	-4.096057	0.576545
H	4.785615	1.735772	-2.190519
H	4.406866	4.216688	-2.213158
H	0.807540	1.170711	2.857747
H	1.541522	2.783586	2.770606
H	2.928392	5.192974	-0.460064
H	-1.591409	4.187173	0.370172
H	-2.091662	4.755833	1.963676
H	-2.925718	2.103325	0.674060
H	-3.375434	2.617771	2.311521
H	-3.939265	3.521901	0.909159

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	1.717767
F2	C21	1.333556
F3	C24	1.334498
F4	C24	1.335942
F5	C24	1.326834
O6	C23	1.355716
O6	C27	1.359060
O7	C17	1.204212
O8	C18	1.203120
O9	C28	1.336743
O9	C31	1.402432
O10	C34	1.431289
O10	C33	1.325766
O11	C33	1.199715
N12	C17	1.382793
N12	C18	1.397131
N12	C15	1.421262
N13	C17	1.393770
N13	C16	1.375979
N13	C22	1.462357
N14	C28	1.308926
N14	C32	1.328948
C15	C20	1.380391
C15	C21	1.381146
C16	C24	1.514149
C16	C19	1.339542
C18	C19	1.449630
C19	H36	1.077251
C20	C23	1.384488
C20	H37	1.080732
C21	C25	1.377166
C22	H39	1.084015
C22	H38	1.082744
C22	H40	1.088684
C23	C26	1.391936
C25	C26	1.384815
C25	H41	1.080725
C27	C29	1.377531
C27	C28	1.406487
C29	H42	1.082181
C29	C30	1.391065
C30	C32	1.378510
C30	H43	1.080358
C31	H45	1.091919
C31	C33	1.518696
C31	H44	1.091480
C32	H46	1.083084
C34	H47	1.091363
C34	C35	1.512647
C34	H48	1.089268
C35	H49	1.088169
C35	H51	1.090524
C35	H50	1.089991

Total SCF energy

	Value	Units
Total Energy	-2285.29199432	Eh
Nuclear Repulsion	4264.36592357	Eh
Electronic Energy	-6549.65791790	Eh
One Electron Energy	-11627.66666452	Eh
Two Electron Energy	5078.00874663	Eh
Potential Energy	-4563.13835247	Eh
Kinetic Energy	2277.84635815	Eh
Virial Ratio	2.00326872
Dispersion correction	-0.033249946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08016	-0.10151	-1.18167
y	32.70104	-31.14746	1.55357
z	11.30024	-10.59546	0.70478
μ [Debye]			5.27485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29199432	Eh
Final Single Point Energy	-2285.32524427
Nuclear Repulsion	4264.36592357	Eh
Dispersion correction	-0.033249946	Eh

Report data

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