Indoxacarb_CONF214_gas

Title:	Indoxacarb_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346754
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_CONF214_gas
Cl	-5.169811	-4.514339	3.459755
F	0.647557	6.891101	-1.231857
F	2.140671	8.167994	-0.338663
F	0.903420	6.914224	0.895762
O	1.740744	-3.640550	0.580660
O	0.894255	-3.545493	-1.839280
O	-1.172685	-4.217948	-1.310201
O	3.163518	-0.080363	-0.637969
O	-0.952406	1.384837	-1.616396
O	-0.369305	-0.755694	-1.924805
O	2.518061	6.050909	-0.371130
N	0.214716	-1.228070	0.772742
N	1.469462	-1.310237	0.222451
N	1.029320	0.713457	-0.857826
C	0.351772	-3.663998	0.468024
C	-0.333652	-4.744009	1.329680
C	-0.299004	-2.377610	0.937467
C	-1.606418	-4.078760	1.778102
C	-1.551747	-2.701290	1.583942
C	-0.075980	-3.843878	-1.003531
C	2.322589	-2.369131	0.715740
C	-2.718268	-4.655551	2.362491
C	-2.588184	-1.872167	1.986007
C	-3.760505	-3.822388	2.744520
C	-3.704904	-2.441973	2.568442
C	1.986069	-0.240199	-0.446335
C	0.580136	-3.597306	-3.226941
C	1.408780	2.080883	-0.743836
C	-0.138217	0.344294	-1.503500
C	1.732828	2.822443	-1.869523
C	1.466200	2.662048	0.512128
C	2.076750	4.156191	-1.744023
C	1.835095	3.990375	0.650789
C	2.121136	4.728090	-0.483838
C	-2.167542	1.155310	-2.317347
C	1.560273	6.984166	-0.264589
H	-0.505815	-5.677407	0.795176
H	0.301390	-4.966573	2.191162
H	2.526974	-2.176117	1.776850
H	3.257866	-2.354303	0.162545
H	-2.786150	-5.724011	2.516360
H	-2.529562	-0.802246	1.837653
H	-4.536601	-1.826978	2.881889
H	1.482545	-3.285883	-3.744895
H	0.312253	-4.608337	-3.534159
H	-0.234512	-2.918564	-3.470484
H	1.716216	2.357699	-2.846006
H	1.213317	2.074170	1.384629
H	2.330517	4.744450	-2.615234
H	1.898934	4.441388	1.631132
H	-1.986865	0.829815	-3.341842
H	-2.782772	0.408300	-1.816344
H	-2.686123	2.109619	-2.326345

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	1.725254
F2	C36	1.333161
F3	C36	1.320529
F4	C36	1.335201
O5	C15	1.393729
O5	C21	1.404741
O6	C27	1.423713
O6	C20	1.314863
O7	C20	1.198640
O8	C26	1.203602
O9	C29	1.326039
O9	C35	1.421468
O10	C29	1.200364
O11	C34	1.385678
O11	C36	1.341521
N12	C17	1.269837
N12	N13	1.372574
N13	C26	1.363502
N13	C21	1.446519
N14	C26	1.412145
N14	C28	1.423670
N14	C29	1.384312
C15	C20	1.542985
C15	C16	1.542297
C15	C17	1.516140
C16	H37	1.089296
C16	C18	1.504517
C16	H38	1.093144
C17	C19	1.446397
C18	C19	1.392160
C18	C22	1.382175
C19	C23	1.386832
C21	H39	1.097717
C21	H40	1.086733
C22	H41	1.081615
C22	C24	1.387935
C23	C25	1.382379
C23	H42	1.081747
C24	C25	1.392710
C25	H43	1.080827
C27	H44	1.086095
C27	H46	1.087959
C27	H45	1.090105
C28	C30	1.386394
C28	C31	1.385098
C30	H47	1.081565
C30	C32	1.383082
C31	C33	1.385555
C31	H48	1.082039
C32	C34	1.384596
C32	H49	1.081413
C33	H50	1.081000
C33	C34	1.383265
C35	H51	1.090037
C35	H53	1.086146
C35	H52	1.089741

Total SCF energy

	Value	Units
Total Energy	-2299.35527587	Eh
Nuclear Repulsion	4206.06204245	Eh
Electronic Energy	-6505.41731832	Eh
One Electron Energy	-11526.64502009	Eh
Two Electron Energy	5021.22770177	Eh
Potential Energy	-4591.16123141	Eh
Kinetic Energy	2291.80595554	Eh
Virial Ratio	2.00329405
Dispersion correction	-0.031617911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86681	-1.35346	-0.48664
y	-30.67096	30.31058	-0.36038
z	-12.96834	12.88258	-0.08576
μ [Debye]			1.55456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35527587	Eh
Final Single Point Energy	-2299.38689378
Nuclear Repulsion	4206.06204245	Eh
Dispersion correction	-0.031617911	Eh

Report data

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