pyraflufen-ethyl_CONF150_water

Title:	pyraflufen-ethyl_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362632
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_CONF150_water
Cl	-2.239988	-1.746352	2.111841
Cl	4.790453	-2.012258	0.843016
F	-0.109579	-2.963243	0.288771
F	-5.292021	-0.759237	-1.215927
F	-6.334680	-0.611591	0.674750
O	3.910571	0.701801	0.662553
O	-4.344703	0.221728	0.551785
O	2.775449	3.598089	-1.045867
O	3.388159	1.599735	-1.862845
N	-2.444706	0.920457	-0.646951
N	-1.136712	0.707930	-0.703126
C	-0.867522	-0.246160	0.174631
C	0.509272	-0.697194	0.374526
C	-2.043471	-0.641169	0.830200
C	-3.030517	0.131431	0.267567
C	1.536715	0.241422	0.460760
C	0.847279	-2.037712	0.429490
C	2.861985	-0.145413	0.590102
C	2.151847	-2.458829	0.587411
C	3.152601	-1.509426	0.666059
C	-3.064037	1.970828	-1.427103
C	3.678133	2.075572	0.475645
C	-5.140753	-0.825753	0.120678
C	3.265353	2.378622	-0.951127
C	2.269995	4.046737	-2.321289
C	0.859973	3.558503	-2.558934
H	1.257616	1.286245	0.434058
H	2.383657	-3.514776	0.626685
H	-2.364611	2.266606	-2.202757
H	-3.290648	2.832718	-0.802508
H	-3.977059	1.612891	-1.893709
H	2.954005	2.478503	1.189785
H	4.630249	2.574223	0.670500
H	-4.762420	-1.813057	0.389824
H	2.944027	3.740024	-3.121400
H	2.298730	5.132425	-2.257069
H	0.491399	3.988250	-3.490710
H	0.807123	2.474294	-2.649933
H	0.190695	3.874397	-1.758644

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	1.703717
Cl2	C20	1.722415
F3	C17	1.338651
F4	C23	1.346781
F5	C23	1.333538
O6	C18	1.350020
O6	C22	1.405777
O7	C15	1.347597
O7	C23	1.384473
O8	C24	1.317604
O8	C25	1.443423
O9	C24	1.205395
N10	C15	1.342416
N10	C21	1.447580
N10	N11	1.326338
N11	C12	1.324088
C12	C13	1.462515
C12	C14	1.403089
C13	C16	1.394301
C13	C17	1.383567
C14	C15	1.373946
C16	C18	1.386619
C16	H27	1.081788
C17	C19	1.379919
C18	C20	1.396696
C19	C20	1.381687
C19	H28	1.081805
C21	H30	1.088267
C21	H29	1.085505
C21	H31	1.086025
C22	H33	1.092312
C22	H32	1.093943
C22	C24	1.515884
C23	H34	1.091029
C25	H36	1.087965
C25	C26	1.510963
C25	H35	1.090215
C26	H38	1.089304
C26	H39	1.090040
C26	H37	1.090292

Solvation input


CPCM Dielectric	-0.03876935Eh
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	-2209.92026919	Eh
Nuclear Repulsion	2765.73174379	Eh
Electronic Energy	-4975.65201298	Eh
One Electron Energy	-8543.40735276	Eh
Two Electron Energy	3567.75533978	Eh
Potential Energy	-4413.62002260	Eh
Kinetic Energy	2203.69975341	Eh
Virial Ratio	2.00282276
Dispersion correction	-0.020673880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.91648	-12.10557	-1.18908
y	34.38713	-31.93912	2.44801
z	-17.90176	17.79210	-0.10966
μ [Debye]			6.92317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.92026919	Eh
Final Single Point Energy	-2209.94094307
CPCM Dielectric	-0.03876935	Eh
Nuclear Repulsion	2765.73174379	Eh
Dispersion correction	-0.020673880	Eh

Report data

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