fluopyram_CONF91_water

Title:	fluopyram_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422482
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_CONF91_water
Cl	-2.973745	-2.594650	2.027065
F	5.370276	-0.918337	0.599376
F	4.503899	-1.003992	-1.372291
F	6.068512	0.398072	-0.941141
F	-5.027222	1.983798	-1.590099
F	-5.886896	1.399652	0.295670
F	-4.267197	2.813259	0.239408
O	2.526694	-1.796440	0.651782
N	1.118171	-1.040420	-0.950834
N	-1.746795	-0.424902	-1.027858
C	-0.743660	-2.414580	-0.046237
C	0.347231	-2.255468	-1.093144
C	-1.813651	-1.365554	-0.092781
C	2.596052	0.515646	0.095010
C	2.088765	-0.889966	-0.044770
C	3.946102	0.853891	-0.034854
C	-2.872563	-1.367513	0.819070
C	-3.748078	0.574817	-0.220034
C	-3.850639	-0.396066	0.763614
C	1.681531	1.502918	0.441167
C	4.354713	2.161686	0.189303
C	-2.675309	0.516573	-1.094099
C	4.968528	-0.169558	-0.433905
C	2.094754	2.806286	0.673282
C	3.433207	3.134441	0.549160
C	-4.737880	1.689865	-0.318425
H	-1.204598	-3.398083	-0.177307
H	-0.298985	-2.434409	0.952464
H	1.015979	-3.112500	-1.032353
H	-0.077625	-2.260614	-2.094245
H	0.774149	-0.226395	-1.432076
H	-4.666074	-0.405806	1.474100
H	0.634924	1.250966	0.553212
H	5.392823	2.442791	0.081809
H	-2.548492	1.250326	-1.881176
H	1.369148	3.558600	0.950347
H	3.767413	4.147533	0.724331

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	1.724922
F2	C23	1.337812
F3	C23	1.338928
F4	C23	1.337706
F5	C26	1.336888
F6	C26	1.334756
F7	C26	1.339677
O8	C15	1.224198
N9	H31	1.006271
N9	C15	1.336279
N9	C12	1.446009
N10	C13	1.328030
N10	C22	1.323972
C11	C13	1.499167
C11	H28	1.093404
C11	H27	1.094039
C11	C12	1.520320
C12	H30	1.087535
C12	H29	1.088771
C13	C17	1.397416
C14	C20	1.389561
C14	C16	1.397823
C14	C15	1.500874
C16	C21	1.388358
C16	C23	1.500681
C17	C19	1.379644
C18	C19	1.385892
C18	C22	1.384997
C18	C26	1.494229
C19	H32	1.081582
C20	H33	1.082322
C20	C24	1.386867
C21	C25	1.387416
C21	H34	1.080855
C22	H35	1.083497
C24	C25	1.383672
C24	H36	1.081317
C25	H37	1.081080

Solvation input


CPCM Dielectric	-0.03427860Eh
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	-1860.56434807	Eh
Nuclear Repulsion	2518.77241550	Eh
Electronic Energy	-4379.33676357	Eh
One Electron Energy	-7570.74251843	Eh
Two Electron Energy	3191.40575486	Eh
Potential Energy	-3715.38528141	Eh
Kinetic Energy	1854.82093334	Eh
Virial Ratio	2.00309648
Dispersion correction	-0.018421871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.17164	-9.18614	-2.01450
y	-0.18120	1.82482	1.64362
z	-1.93750	1.26053	-0.67697
μ [Debye]			6.82887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56434807	Eh
Final Single Point Energy	-1860.58276994
CPCM Dielectric	-0.0342786	Eh
Nuclear Repulsion	2518.7724155	Eh
Dispersion correction	-0.018421871	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License