pyraflufen-ethyl_CONF13_water

Title:	pyraflufen-ethyl_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362636
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_CONF13_water
Cl	-2.294355	-2.590329	-1.079751
Cl	4.764902	-1.656485	-0.675792
F	0.133886	-3.001315	0.715503
F	-4.829197	-0.785125	-1.946720
F	-5.030583	1.138805	-1.005511
O	3.526354	0.887517	-1.036022
O	-4.538571	-0.633153	0.267286
O	3.118167	2.330397	1.129483
O	2.337128	4.099023	-0.007544
N	-2.673221	0.653900	0.944812
N	-1.348909	0.625071	0.901328
C	-1.011948	-0.467362	0.233411
C	0.397791	-0.779055	-0.007930
C	-2.165755	-1.157301	-0.170721
C	-3.208604	-0.397591	0.300669
C	1.267060	0.222212	-0.442804
C	0.924869	-2.036358	0.231256
C	2.617767	-0.026046	-0.635845
C	2.257425	-2.326272	0.022062
C	3.096591	-1.319514	-0.413685
C	-3.362409	1.747765	1.593431
C	3.126933	2.221476	-1.233025
C	-5.246450	-0.177174	-0.822563
C	2.804760	2.986643	0.034184
C	2.804669	2.922641	2.407950
C	1.351605	2.727614	2.772879
H	0.846517	1.199916	-0.636861
H	2.637108	-3.320764	0.215431
H	-4.321462	1.409698	1.974340
H	-3.516214	2.576053	0.905126
H	-2.756815	2.086177	2.428595
H	3.974145	2.720046	-1.708168
H	2.282159	2.309073	-1.922569
H	-6.300888	-0.375217	-0.647970
H	3.084055	3.976460	2.408702
H	3.452574	2.403573	3.111040
H	1.186286	3.129136	3.773040
H	0.679049	3.248522	2.092506
H	1.083144	1.671545	2.790272

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	1.701894
Cl2	C20	1.722066
F3	C17	1.338391
F4	C23	1.344408
F5	C23	1.346057
O6	C22	1.406341
O6	C18	1.349174
O7	C23	1.377236
O7	C15	1.351080
O8	C25	1.443438
O8	C24	1.314748
O9	C24	1.207398
N10	C21	1.446453
N10	N11	1.325339
N10	C15	1.344317
N11	C12	1.324034
C12	C13	1.463818
C12	C14	1.403784
C13	C17	1.384136
C13	C16	1.395450
C14	C15	1.373645
C16	C18	1.386833
C16	H27	1.081859
C17	C19	1.379680
C18	C20	1.397028
C19	H28	1.081927
C19	C20	1.381172
C21	H31	1.085710
C21	H29	1.085893
C21	H30	1.087879
C22	H33	1.093978
C22	H32	1.091834
C22	C24	1.514957
C23	H34	1.086988
C25	H35	1.090225
C25	C26	1.510829
C25	H36	1.087910
C26	H37	1.090354
C26	H39	1.089796
C26	H38	1.089304

Solvation input


CPCM Dielectric	-0.03734300Eh
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	-2209.91992413	Eh
Nuclear Repulsion	2802.20223811	Eh
Electronic Energy	-5012.12216224	Eh
One Electron Energy	-8616.81858972	Eh
Two Electron Energy	3604.69642748	Eh
Potential Energy	-4413.62247586	Eh
Kinetic Energy	2203.70255172	Eh
Virial Ratio	2.00282133
Dispersion correction	-0.021102569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.12502	-9.94560	-1.82058
y	29.91949	-28.97362	0.94587
z	18.50866	-17.35787	1.15079
μ [Debye]			5.97917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91992413	Eh
Final Single Point Energy	-2209.9410267
CPCM Dielectric	-0.037343	Eh
Nuclear Repulsion	2802.20223811	Eh
Dispersion correction	-0.021102569	Eh

Report data

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