pyraflufen-ethyl_CONF71_water

Title:	pyraflufen-ethyl_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362555
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_CONF71_water
Cl	-2.182329	-2.184842	1.690170
Cl	4.811017	-1.772470	0.381195
F	-0.040232	-2.747346	-0.477575
F	-5.332148	-0.498061	-1.169414
F	-6.378734	-0.822417	0.698702
O	3.801539	0.842869	0.964724
O	-4.403496	0.047097	0.785623
O	3.414714	2.220454	-1.245721
O	2.421807	3.917482	-0.161516
N	-2.573347	1.120112	-0.227978
N	-1.263412	0.983217	-0.379683
C	-0.929249	-0.157231	0.203534
C	0.470831	-0.576633	0.262879
C	-2.066737	-0.764296	0.756700
C	-3.098654	0.088347	0.450602
C	1.452985	0.344666	0.625189
C	0.872703	-1.858078	-0.068123
C	2.795758	-0.000336	0.648476
C	2.196413	-2.245697	-0.024419
C	3.151752	-1.313950	0.334272
C	-3.276821	2.263678	-0.767649
C	3.506995	2.211856	1.109029
C	-5.181034	-0.878602	0.113882
C	3.039814	2.880862	-0.170265
C	2.924671	2.641476	-2.535191
C	1.587846	2.004345	-2.830369
H	1.126470	1.338936	0.898937
H	2.477853	-3.256695	-0.286951
H	-3.876209	2.740804	0.003705
H	-3.917349	1.971881	-1.596608
H	-2.535123	2.970507	-1.124220
H	2.774539	2.400993	1.897931
H	4.439293	2.690854	1.416011
H	-4.785072	-1.895184	0.142608
H	3.681559	2.305446	-3.240827
H	2.875963	3.728721	-2.586593
H	1.271912	2.289038	-3.834166
H	1.650429	0.916494	-2.796972
H	0.815792	2.330134	-2.133928

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	1.703725
Cl2	C20	1.722093
F3	C17	1.338618
F4	C23	1.347032
F5	C23	1.334038
O6	C22	1.407731
O6	C18	1.350038
O7	C15	1.347796
O7	C23	1.383011
O8	C24	1.316546
O8	C25	1.442267
O9	C24	1.206893
N10	N11	1.325777
N10	C15	1.341997
N10	C21	1.447019
N11	C12	1.323793
C12	C14	1.402997
C12	C13	1.462752
C13	C17	1.383172
C13	C16	1.394520
C14	C15	1.373153
C16	H27	1.081722
C16	C18	1.386581
C17	C19	1.379988
C18	C20	1.396795
C19	C20	1.381841
C19	H28	1.081780
C21	H31	1.084835
C21	H30	1.087472
C21	H29	1.087153
C22	C24	1.517373
C22	H33	1.092180
C22	H32	1.092992
C23	H34	1.091352
C25	H35	1.087988
C25	H36	1.089549
C25	C26	1.510022
C26	H38	1.090161
C26	H37	1.090171
C26	H39	1.089604

Solvation input


CPCM Dielectric	-0.03386662Eh
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	-2209.91854430	Eh
Nuclear Repulsion	2791.68893239	Eh
Electronic Energy	-5001.60747669	Eh
One Electron Energy	-8594.90145755	Eh
Two Electron Energy	3593.29398086	Eh
Potential Energy	-4413.62710418	Eh
Kinetic Energy	2203.70855988	Eh
Virial Ratio	2.00281797
Dispersion correction	-0.021533920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.11986	-13.62723	-0.50737
y	28.44619	-27.96790	0.47829
z	-14.59122	13.88722	-0.70400
μ [Debye]			2.51858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.9185443	Eh
Final Single Point Energy	-2209.94007822
CPCM Dielectric	-0.03386662	Eh
Nuclear Repulsion	2791.68893239	Eh
Dispersion correction	-0.021533920	Eh

Report data

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