pyraflufen-ethyl_CONF1_water

Title:	pyraflufen-ethyl_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362649
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF1_water
Cl	-1.331633	1.658129	-0.702220
Cl	4.830405	-1.471191	0.393612
F	0.414065	-3.163245	-1.274067
F	-4.091264	1.793693	0.975697
F	-5.330293	0.056607	1.279633
O	3.199896	0.634861	1.468666
O	-4.297502	0.316390	-0.687557
O	2.881731	2.064765	-0.697474
O	1.548161	3.566314	0.311737
N	-3.144277	-1.686877	-0.169569
N	-1.907538	-2.127868	0.011487
C	-1.107150	-1.080628	-0.110820
C	0.345295	-1.194189	0.018269
C	-1.864556	0.072082	-0.378419
C	-3.166265	-0.362757	-0.398591
C	1.065684	-0.231477	0.724354
C	1.056973	-2.235190	-0.557800
C	2.446910	-0.289516	0.832127
C	2.426729	-2.344301	-0.436782
C	3.117362	-1.367318	0.254988
C	-4.266953	-2.593386	-0.065465
C	2.658573	1.924891	1.638522
C	-4.935256	0.953115	0.354149
C	2.282670	2.609581	0.338065
C	2.535471	2.444290	-2.043884
C	1.989811	1.235440	-2.763542
H	0.516269	0.563475	1.209725
H	2.948215	-3.172774	-0.897044
H	-5.103471	-2.215848	-0.645597
H	-4.571700	-2.719766	0.971477
H	-3.969245	-3.555418	-0.470697
H	1.794692	1.935761	2.307936
H	3.439088	2.518542	2.119698
H	-5.791335	1.490098	-0.046075
H	3.454622	2.800580	-2.507507
H	1.817776	3.263129	-2.040530
H	1.049762	0.900731	-2.325759
H	1.799612	1.496000	-3.804899
H	2.696147	0.404948	-2.750187

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	C14	1.704230
Cl2	C20	1.721779
F3	C17	1.337032
F4	C23	1.343583
F5	C23	1.347702
O6	C18	1.351533
O6	C22	1.409276
O7	C15	1.350718
O7	C23	1.377425
O8	C25	1.441095
O8	C24	1.314549
O9	C24	1.206455
N10	C15	1.343960
N10	N11	1.325435
N10	C21	1.446720
N11	C12	1.323742
C12	C13	1.462586
C12	C14	1.404996
C13	C17	1.386371
C13	C16	1.394393
C14	C15	1.372566
C16	C18	1.386639
C16	H27	1.081384
C17	C19	1.379414
C18	C20	1.394365
C19	C20	1.382033
C19	H28	1.081738
C21	H30	1.088160
C21	H29	1.085749
C21	H31	1.085518
C22	H33	1.092317
C22	C24	1.517001
C22	H32	1.092943
C23	H34	1.086923
C25	H36	1.088850
C25	H35	1.089370
C25	C26	1.508963
C26	H38	1.090180
C26	H39	1.090324
C26	H37	1.089668

Solvation input


CPCM Dielectric	-0.03754662Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2209.91705554	Eh
Nuclear Repulsion	2872.25077023	Eh
Electronic Energy	-5082.16782577	Eh
One Electron Energy	-8756.86326898	Eh
Two Electron Energy	3674.69544321	Eh
Potential Energy	-4413.63846263	Eh
Kinetic Energy	2203.72140709	Eh
Virial Ratio	2.00281145
Dispersion correction	-0.023463228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.90094	-5.76656	-1.86563
y	4.39426	-4.42155	-0.02729
z	-8.35448	7.67963	-0.67484
μ [Debye]			5.04322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91705554	Eh
Final Single Point Energy	-2209.94051877
CPCM Dielectric	-0.03754662	Eh
Nuclear Repulsion	2872.25077023	Eh
Dispersion correction	-0.023463228	Eh

Report data

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