fluopyram_CONF92_gas

Title:	fluopyram_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422541
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_CONF92_gas
Cl	-2.886443	-2.422127	2.317023
F	6.029654	0.339503	-1.114993
F	5.366059	-0.861541	0.533012
F	4.450984	-1.085811	-1.407997
F	-5.036089	1.861292	-1.621897
F	-5.905255	1.347429	0.282670
F	-4.302199	2.778414	0.178478
O	2.492644	-1.715555	0.750085
N	1.077490	-1.088471	-0.897861
N	-1.771556	-0.530149	-0.954932
C	-0.722813	-2.423813	0.154191
C	0.335277	-2.323528	-0.936276
C	-1.801755	-1.385462	0.059371
C	2.586325	0.540677	-0.004182
C	2.071314	-0.872853	-0.011490
C	3.931703	0.860857	-0.194889
C	-2.830231	-1.310420	1.004510
C	-3.753762	0.532142	-0.179343
C	-3.812512	-0.347286	0.890627
C	1.683247	1.556567	0.286632
C	4.346147	2.180710	-0.081427
C	-2.708177	0.395076	-1.078525
C	4.944965	-0.197829	-0.539823
C	2.103388	2.871617	0.408951
C	3.438896	3.182687	0.226910
C	-4.757964	1.631605	-0.336754
H	-1.182589	-3.416804	0.118826
H	-0.240213	-2.366938	1.133723
H	1.030191	-3.155387	-0.824667
H	-0.120526	-2.409943	-1.921544
H	0.734168	-0.325632	-1.454321
H	-4.605796	-0.296907	1.624068
H	0.639364	1.312729	0.442059
H	5.383078	2.441650	-0.238241
H	-2.617580	1.050502	-1.936987
H	1.388298	3.647373	0.647808
H	3.780198	4.204846	0.317821

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	1.720971
F2	C23	1.340185
F3	C23	1.329966
F4	C23	1.336509
F5	C26	1.334804
F6	C26	1.334436
F7	C26	1.337295
O8	C15	1.211471
N9	H31	1.004709
N9	C15	1.349011
N9	C12	1.441430
N10	C13	1.327133
N10	C22	1.322337
C11	H27	1.094841
C11	H28	1.093444
C11	C13	1.500426
C11	C12	1.522738
C12	H30	1.089026
C12	H29	1.089657
C13	C17	1.398814
C14	C20	1.390020
C14	C16	1.396040
C14	C15	1.504446
C16	C21	1.388038
C16	C23	1.505488
C17	C19	1.380388
C18	C19	1.386247
C18	C22	1.385844
C18	C26	1.497337
C19	H32	1.081561
C20	H33	1.083193
C20	C24	1.385943
C21	H34	1.080697
C21	C25	1.386410
C22	H35	1.083858
C24	H36	1.081760
C24	C25	1.383288
C25	H37	1.081462

Total SCF energy

	Value	Units
Total Energy	-1860.55174848	Eh
Nuclear Repulsion	2520.68495992	Eh
Electronic Energy	-4381.23670841	Eh
One Electron Energy	-7574.32573898	Eh
Two Electron Energy	3193.08903057	Eh
Potential Energy	-3715.39035216	Eh
Kinetic Energy	1854.83860368	Eh
Virial Ratio	2.00308013
Dispersion correction	-0.018448293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24149	-8.59689	-1.35540
y	-0.25539	1.12983	0.87445
z	-2.17144	1.78409	-0.38735
μ [Debye]			4.21648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55174848	Eh
Final Single Point Energy	-1860.57019678
Nuclear Repulsion	2520.68495992	Eh
Dispersion correction	-0.018448293	Eh

Report data

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