epyrifenacil_CONF11_gas

Title:	epyrifenacil_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364306
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_CONF11_gas
Cl	5.046091	-2.246873	-0.440801
F	0.270262	-3.756914	-0.939371
F	-5.618212	-1.687903	0.439516
F	-5.159258	0.157622	1.464856
F	-5.277091	0.113410	-0.673259
O	3.790569	0.054145	0.729720
O	-0.838828	-2.253303	2.279527
O	-0.689424	-0.658077	-1.960920
O	2.234901	1.475244	-1.084562
O	-0.903355	2.987960	-1.832013
O	-0.277768	1.878046	0.004427
N	-0.763249	-1.463704	0.163583
N	-2.785873	-1.499070	1.372318
N	2.419006	3.375617	0.179941
C	0.637620	-1.698182	0.113621
C	-3.401976	-0.904949	0.298992
C	-1.418132	-1.774244	1.341544
C	-1.337873	-0.893115	-0.971394
C	-2.750472	-0.615028	-0.835296
C	1.514057	-0.736490	0.575221
C	1.126698	-2.841415	-0.485844
C	-3.469328	-1.819284	2.625032
C	2.874962	-0.881300	0.376648
C	-4.877789	-0.578457	0.388552
C	2.482791	-3.035697	-0.638489
C	3.354959	-2.045760	-0.215907
C	3.437670	1.354371	0.925486
C	2.685259	2.106534	0.003789
C	3.906051	2.001821	2.047463
C	3.631233	3.354065	2.224131
C	1.254702	2.116447	-1.855544
C	2.880266	3.994007	1.261387
C	-0.043630	2.302127	-1.093363
C	-2.204031	3.225021	-1.283174
C	-3.068141	3.815703	-2.371064
H	-3.242407	-0.166559	-1.682215
H	1.110861	0.148731	1.046137
H	-2.861839	-2.533685	3.166855
H	-3.592156	-0.934991	3.247305
H	-4.435396	-2.275073	2.437892
H	2.857650	-3.935453	-1.105410
H	4.488683	1.447693	2.771705
H	3.988855	3.886208	3.093646
H	1.595314	3.081912	-2.237908
H	1.066080	1.455362	-2.702342
H	2.635197	5.045294	1.351280
H	-2.119015	3.904615	-0.431762
H	-2.629092	2.290162	-0.911553
H	-3.180880	3.127116	-3.208410
H	-4.061266	4.023150	-1.972765
H	-2.658018	4.751400	-2.749602

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	1.717833
F2	C21	1.333157
F3	C24	1.334801
F4	C24	1.333967
F5	C24	1.328746
O6	C23	1.355748
O6	C27	1.361415
O7	C17	1.202041
O8	C18	1.206188
O9	C28	1.336360
O9	C31	1.402264
O10	C34	1.431496
O10	C33	1.324801
O11	C33	1.199920
N12	C18	1.394252
N12	C17	1.383076
N12	C15	1.421235
N13	C22	1.462512
N13	C16	1.372804
N13	C17	1.395487
N14	C32	1.328417
N14	C28	1.308622
C15	C20	1.380604
C15	C21	1.380412
C16	C19	1.339821
C16	C24	1.514147
C18	C19	1.446130
C19	H36	1.077217
C20	C23	1.382919
C20	H37	1.080715
C21	C25	1.378417
C22	H38	1.083044
C22	H39	1.088248
C22	H40	1.084459
C23	C26	1.391936
C25	H41	1.080785
C25	C26	1.385362
C27	C29	1.377463
C27	C28	1.407621
C29	H42	1.082148
C29	C30	1.391151
C30	H43	1.080336
C30	C32	1.378533
C31	H44	1.092859
C31	C33	1.516925
C31	H45	1.090724
C32	H46	1.083210
C34	H47	1.092693
C34	H48	1.092127
C34	C35	1.509668
C35	H51	1.089505
C35	H49	1.089959
C35	H50	1.089942

Total SCF energy

	Value	Units
Total Energy	-2285.29338424	Eh
Nuclear Repulsion	4267.57473970	Eh
Electronic Energy	-6552.86812395	Eh
One Electron Energy	-11634.20515172	Eh
Two Electron Energy	5081.33702778	Eh
Potential Energy	-4563.14047615	Eh
Kinetic Energy	2277.84709191	Eh
Virial Ratio	2.00326900
Dispersion correction	-0.032610845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30075	0.96857	-1.33217
y	30.03901	-28.87852	1.16049
z	0.14757	0.34598	0.49356
μ [Debye]			4.66267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29338424	Eh
Final Single Point Energy	-2285.32599509
Nuclear Repulsion	4267.5747397	Eh
Dispersion correction	-0.032610845	Eh

Report data

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