fluopyram_CONF20_water

Title:	fluopyram_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422489
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_CONF20_water
Cl	-1.872582	-3.433970	-0.661064
F	1.032359	2.231170	-1.667975
F	2.142639	0.518811	-2.324740
F	0.488585	0.283046	-0.963615
F	-2.363980	2.742154	-0.543430
F	-3.032840	1.455035	-2.134009
F	-4.307880	1.831474	-0.445162
O	2.370254	-1.805929	-0.478978
N	1.542172	-1.702714	1.629614
N	-1.349463	-0.413987	1.828981
C	-0.645622	-2.707604	2.083099
C	0.792255	-2.938114	1.612331
C	-1.327316	-1.632335	1.296067
C	2.742743	0.175914	0.781749
C	2.193460	-1.204446	0.570860
C	2.468376	1.229341	-0.096852
C	-1.889385	-1.856478	0.039212
C	-2.446964	0.442887	-0.098573
C	-2.460566	-0.817824	-0.669780
C	3.590951	0.397406	1.860033
C	3.052344	2.471869	0.111631
C	-1.881239	0.593236	1.157390
C	1.536435	1.059602	-1.262014
C	4.174957	1.639254	2.061228
C	3.908055	2.675762	1.184131
C	-3.036452	1.617865	-0.808482
H	-1.183709	-3.653701	2.019225
H	-0.637849	-2.412149	3.132451
H	1.259585	-3.678885	2.263082
H	0.813027	-3.341089	0.602164
H	1.420830	-1.107505	2.434447
H	-2.893611	-0.998052	-1.644505
H	3.815451	-0.410766	2.543676
H	2.843403	3.297814	-0.553633
H	-1.852860	1.557246	1.649815
H	4.836476	1.790929	2.902999
H	4.355985	3.648454	1.332280

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	1.726021
F2	C23	1.338458
F3	C23	1.337656
F4	C23	1.337935
F5	C26	1.336599
F6	C26	1.335496
F7	C26	1.339462
O8	C15	1.222783
N9	H31	1.008342
N9	C15	1.339182
N9	C12	1.445298
N10	C22	1.322240
N10	C13	1.329985
C11	C13	1.496773
C11	H28	1.090181
C11	H27	1.090283
C11	C12	1.530440
C12	H30	1.087776
C12	H29	1.091153
C13	C17	1.394936
C14	C15	1.500526
C14	C20	1.389681
C14	C16	1.398902
C16	C23	1.501642
C16	C21	1.388654
C17	C19	1.381202
C18	C22	1.385674
C18	C26	1.494001
C18	C19	1.384144
C19	H32	1.081711
C20	H33	1.082086
C20	C24	1.386986
C21	C25	1.387108
C21	H34	1.080934
C22	H35	1.082868
C24	C25	1.383794
C24	H36	1.081291
C25	H37	1.081073

Solvation input


CPCM Dielectric	-0.03563794Eh
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	-1860.56237608	Eh
Nuclear Repulsion	2735.49893688	Eh
Electronic Energy	-4596.06131297	Eh
One Electron Energy	-8005.52954053	Eh
Two Electron Energy	3409.46822756	Eh
Potential Energy	-3715.39647897	Eh
Kinetic Energy	1854.83410289	Eh
Virial Ratio	2.00308829
Dispersion correction	-0.021371584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.11866	-19.76791	0.35074
y	-8.80728	9.05103	0.24376
z	24.04704	-20.99893	3.04811
μ [Debye]			7.82337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56237608	Eh
Final Single Point Energy	-1860.58374767
CPCM Dielectric	-0.03563794	Eh
Nuclear Repulsion	2735.49893688	Eh
Dispersion correction	-0.021371584	Eh

Report data

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