fluopyram_CONF28_water

Title:	fluopyram_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422487
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF28_water
Cl	-1.744576	-3.109272	-1.270944
F	1.099119	-0.262685	-1.048168
F	1.940522	1.104720	-2.472216
F	2.998643	-0.691189	-1.966537
F	-4.275263	1.444041	-1.787135
F	-5.087938	1.464536	0.202748
F	-3.439894	2.748974	-0.292705
O	2.900109	-1.887853	0.808909
N	1.403774	-0.826750	2.136674
N	-1.426440	-0.340257	1.519454
C	-0.270189	-2.472948	1.328379
C	0.613592	-1.992930	2.469536
C	-1.240936	-1.451920	0.817400
C	3.000842	0.483860	0.941994
C	2.423323	-0.861077	1.273868
C	2.949362	1.020806	-0.346961
C	-1.952568	-1.653975	-0.367826
C	-2.990971	0.457177	-0.084799
C	-2.835651	-0.700089	-0.830508
C	3.651308	1.187111	1.947279
C	3.551302	2.244215	-0.609562
C	-2.267702	0.586332	1.089691
C	2.248962	0.293048	-1.456428
C	4.261037	2.403692	1.677958
C	4.210122	2.931601	0.399327
C	-3.947025	1.528712	-0.496424
H	0.352419	-2.828888	0.505656
H	-0.826741	-3.351554	1.669923
H	0.017642	-1.741732	3.343323
H	1.274362	-2.807752	2.763217
H	1.002812	0.070421	2.358121
H	-3.379462	-0.864546	-1.750676
H	3.696637	0.775530	2.946834
H	3.512562	2.679434	-1.598186
H	-2.361069	1.467026	1.713708
H	4.771769	2.935162	2.469258
H	4.676913	3.881962	0.180561

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	C17	1.725332
F2	C23	1.340766
F3	C23	1.336328
F4	C23	1.338266
F5	C26	1.334483
F6	C26	1.339643
F7	C26	1.337057
O8	C15	1.223839
N9	H31	1.007336
N9	C15	1.336074
N9	C12	1.447467
N10	C22	1.323248
N10	C13	1.327813
C11	C13	1.498649
C11	H28	1.094692
C11	C12	1.521093
C11	H27	1.091424
C12	H29	1.087088
C12	H30	1.089404
C13	C17	1.397142
C14	C16	1.397271
C14	C15	1.500841
C14	C20	1.388620
C16	C21	1.388532
C16	C23	1.500370
C17	C19	1.379786
C18	C19	1.385450
C18	C26	1.493875
C18	C22	1.385361
C19	H32	1.081428
C20	C24	1.387218
C20	H33	1.081926
C21	C25	1.387228
C21	H34	1.080876
C22	H35	1.083391
C24	C25	1.384261
C24	H36	1.081417
C25	H37	1.081175

Solvation input


CPCM Dielectric	-0.03301514Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1860.56425262	Eh
Nuclear Repulsion	2647.23410883	Eh
Electronic Energy	-4507.79836145	Eh
One Electron Energy	-7828.51132056	Eh
Two Electron Energy	3320.71295912	Eh
Potential Energy	-3715.38973538	Eh
Kinetic Energy	1854.82548276	Eh
Virial Ratio	2.00309397
Dispersion correction	-0.019776848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.55445	-20.98103	-0.42657
y	-1.05720	2.61693	1.55974
z	22.37257	-20.52945	1.84312
μ [Debye]			6.23225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56425262	Eh
Final Single Point Energy	-1860.58402947
CPCM Dielectric	-0.03301514	Eh
Nuclear Repulsion	2647.23410883	Eh
Dispersion correction	-0.019776848	Eh

Report data

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