fluopyram_CONF72_gas

Title:	fluopyram_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422547
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_CONF72_gas
Cl	-0.981663	0.029095	2.656988
F	2.659603	-0.303515	-2.263734
F	4.769673	0.058662	-2.130526
F	3.897570	-1.557650	-1.020558
F	-4.146381	2.376070	-0.889157
F	-5.005812	0.802708	-2.085576
F	-5.704209	1.138841	-0.077486
O	2.311454	-1.788783	2.002214
N	1.135551	-1.424073	0.110546
N	-2.500302	-1.938895	-0.418125
C	-0.778626	-2.677428	1.077115
C	0.431599	-2.683369	0.138722
C	-1.771258	-1.640572	0.650914
C	2.712066	0.247117	0.856229
C	2.056458	-1.096219	1.041991
C	3.466948	0.630470	-0.255519
C	-1.918241	-0.398499	1.274361
C	-3.587252	0.172526	-0.324425
C	-2.834864	0.514140	0.787765
C	2.575737	1.136361	1.916499
C	4.032276	1.900315	-0.301200
C	-3.378357	-1.074915	-0.893769
C	3.702666	-0.299086	-1.413329
C	3.130931	2.402516	1.861297
C	3.856221	2.787798	0.746149
C	-4.614789	1.124603	-0.851893
H	-1.261181	-3.654584	1.019255
H	-0.445011	-2.531442	2.102555
H	1.120258	-3.470468	0.444735
H	0.104317	-2.909271	-0.876244
H	0.917267	-0.768594	-0.618677
H	-2.948360	1.474594	1.273101
H	2.025401	0.824583	2.793245
H	4.626797	2.202653	-1.151458
H	-3.933774	-1.395002	-1.766814
H	3.003719	3.083303	2.692241
H	4.299748	3.772737	0.694199

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	1.723854
F2	C23	1.345804
F3	C23	1.334488
F4	C23	1.332757
F5	C26	1.336774
F6	C26	1.333600
F7	C26	1.336692
O8	C15	1.211072
N9	H31	1.004523
N9	C15	1.350240
N9	C12	1.442972
N10	C22	1.320484
N10	C13	1.327910
C11	C12	1.531425
C11	H28	1.088181
C11	C13	1.497343
C11	H27	1.091348
C12	H30	1.090092
C12	H29	1.089688
C13	C17	1.397510
C14	C16	1.397423
C14	C15	1.506281
C14	C20	1.390508
C16	C21	1.390751
C16	C23	1.503383
C17	C19	1.381985
C18	C26	1.496832
C18	C19	1.385552
C18	C22	1.387047
C19	H32	1.082083
C20	C24	1.383631
C20	H33	1.081091
C21	C25	1.384038
C21	H34	1.080649
C22	H35	1.083121
C24	H36	1.081722
C24	C25	1.384934
C25	H37	1.081443

Total SCF energy

	Value	Units
Total Energy	-1860.55082428	Eh
Nuclear Repulsion	2596.08070837	Eh
Electronic Energy	-4456.63153265	Eh
One Electron Energy	-7724.86267274	Eh
Two Electron Energy	3268.23114008	Eh
Potential Energy	-3715.38863968	Eh
Kinetic Energy	1854.83781540	Eh
Virial Ratio	2.00308006
Dispersion correction	-0.020047901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.58450	-11.82341	-0.23890
y	-5.42333	6.38724	0.96391
z	10.12651	-10.16251	-0.03600
μ [Debye]			2.52586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55082428	Eh
Final Single Point Energy	-1860.57087218
Nuclear Repulsion	2596.08070837	Eh
Dispersion correction	-0.020047901	Eh

Report data

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