Indoxacarb_CONF403_gas

Title:	Indoxacarb_CONF403_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346718
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H17ClF3N3O7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Indoxacarb_CONF403_gas
Cl	-4.744211	-3.044514	4.039475
F	-1.774211	3.471945	-3.114251
F	-1.575211	5.576363	-3.546756
F	-2.103765	4.927108	-1.570354
O	0.698246	-3.316899	-1.232164
O	-0.257431	-0.912291	-1.888426
O	-2.299597	-1.754734	-1.536665
O	3.602100	-0.827605	-1.501061
O	3.795573	-0.456890	1.810222
O	2.834181	1.541445	2.193979
O	-0.041240	4.649469	-2.366217
N	1.126780	-1.414404	0.886992
N	1.988907	-1.660729	-0.152457
N	2.719130	0.527575	0.150436
C	-0.375939	-2.812009	-0.496497
C	-1.379208	-3.843494	0.035355
C	0.032637	-2.046602	0.747938
C	-1.912686	-3.168449	1.270782
C	-1.056783	-2.153375	1.696922
C	-1.113909	-1.774233	-1.375516
C	1.957378	-2.989463	-0.703179
C	-3.056892	-3.458673	1.988768
C	-1.308639	-1.431331	2.853706
C	-3.314053	-2.718114	3.134325
C	-2.452299	-1.717008	3.576174
C	2.854072	-0.694407	-0.571915
C	-0.788382	0.140332	-2.690407
C	1.987585	1.568670	-0.475523
C	3.085725	0.617658	1.472326
C	0.765908	1.983395	0.038013
C	2.489354	2.166313	-1.622845
C	0.057127	3.007202	-0.568614
C	1.769896	3.166679	-2.255317
C	0.565158	3.589007	-1.720043
C	4.178426	-0.559183	3.172709
C	-1.352045	4.644656	-2.638268
H	-2.151105	-4.105057	-0.686191
H	-0.844942	-4.758636	0.306148
H	2.219727	-3.687140	0.102929
H	2.687750	-3.064770	-1.503288
H	-3.740933	-4.234451	1.672524
H	-0.630719	-0.652962	3.178635
H	-2.687174	-1.165022	4.475253
H	-1.259845	-0.253300	-3.590609
H	-1.514945	0.733331	-2.137155
H	0.059394	0.763160	-2.959304
H	0.368870	1.516401	0.927769
H	3.441089	1.846470	-2.023151
H	-0.870811	3.339208	-0.126029
H	2.154839	3.638127	-3.149501
H	4.803504	0.278761	3.479806
H	3.308912	-0.611130	3.828271
H	4.745830	-1.482289	3.252976

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	C24	1.723713
F2	C36	1.334180
F3	C36	1.320315
F4	C36	1.336152
O5	C21	1.404440
O5	C15	1.396422
O6	C27	1.425867
O6	C20	1.318930
O7	C20	1.196748
O8	C26	1.200250
O9	C35	1.418947
O9	C29	1.331432
O10	C29	1.198933
O11	C36	1.338747
O11	C34	1.381969
N12	C17	1.271283
N12	N13	1.372732
N13	C21	1.438688
N13	C26	1.363170
N14	C28	1.418049
N14	C29	1.374736
N14	C26	1.425917
C15	C17	1.517037
C15	C20	1.547337
C15	C16	1.534072
C16	C18	1.505511
C16	H37	1.088517
C16	H38	1.093734
C17	C19	1.448726
C18	C22	1.381644
C18	C19	1.394468
C19	C23	1.386697
C21	H39	1.097903
C21	H40	1.085951
C22	H41	1.081552
C22	C24	1.388114
C23	H42	1.082133
C23	C25	1.382581
C24	C25	1.392862
C25	H43	1.080832
C27	H45	1.088866
C27	H44	1.089765
C27	H46	1.085792
C28	C30	1.388600
C28	C31	1.387551
C30	C32	1.385116
C30	H47	1.080457
C31	H48	1.080900
C31	C33	1.385053
C32	C34	1.386500
C32	H49	1.080360
C33	H50	1.081670
C33	C34	1.384295
C35	H51	1.089578
C35	H53	1.086515
C35	H52	1.090190

Total SCF energy

	Value	Units
Total Energy	-2299.35237849	Eh
Nuclear Repulsion	4364.27566654	Eh
Electronic Energy	-6663.62804504	Eh
One Electron Energy	-11841.97101214	Eh
Two Electron Energy	5178.34296710	Eh
Potential Energy	-4591.15102855	Eh
Kinetic Energy	2291.79865006	Eh
Virial Ratio	2.00329598
Dispersion correction	-0.034902361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.65219	-21.44107	0.21113
y	-19.84698	18.50535	-1.34162
z	7.09532	-6.47992	0.61540
μ [Debye]			3.78996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35237849	Eh
Final Single Point Energy	-2299.38728085
Nuclear Repulsion	4364.27566654	Eh
Dispersion correction	-0.034902361	Eh

Report data

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