Indoxacarb_CONF396_gas

Title:	Indoxacarb_CONF396_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346722
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_CONF396_gas
Cl	-4.182188	-4.439443	4.378984
F	-0.681627	6.699741	-2.089969
F	0.872587	8.078101	-2.659228
F	0.820378	7.257320	-0.665916
O	1.279351	-3.546580	-0.699954
O	-0.397158	-4.561613	-2.503388
O	-2.108865	-3.404331	-1.644160
O	2.717089	0.066787	-1.732045
O	2.049878	-0.201856	1.831347
O	0.868958	1.693615	2.077067
O	1.411213	6.014105	-2.412155
N	0.158401	-1.218179	0.195383
N	1.191683	-1.197940	-0.671480
N	1.587716	1.017267	0.018177
C	-0.076047	-3.594113	-0.368472
C	-0.406179	-4.674924	0.683970
C	-0.461469	-2.315493	0.331890
C	-1.451260	-4.004605	1.539428
C	-1.453096	-2.624531	1.344701
C	-0.987641	-3.819236	-1.580593
C	1.583201	-2.387820	-1.421205
C	-2.287412	-4.581182	2.474944
C	-2.270265	-1.795376	2.095632
C	-3.117720	-3.745713	3.211241
C	-3.113815	-2.365937	3.034213
C	1.912136	-0.042395	-0.843088
C	-1.165258	-4.865078	-3.665129
C	1.512349	2.312541	-0.561013
C	1.428552	0.886900	1.392787
C	2.412579	3.299864	-0.191540
C	0.551614	2.575667	-1.525010
C	2.350942	4.550149	-0.780146
C	0.497882	3.816847	-2.137581
C	1.400559	4.793635	-1.757035
C	1.772611	-0.588617	3.169057
C	0.613815	6.990272	-1.955044
H	-0.733708	-5.619940	0.248431
H	0.495786	-4.880469	1.267289
H	2.658723	-2.366465	-1.577034
H	1.094450	-2.383168	-2.403796
H	-2.299754	-5.650131	2.641618
H	-2.258800	-0.723893	1.945700
H	-3.773003	-1.746727	3.626223
H	-0.517908	-5.459613	-4.302908
H	-2.058286	-5.437278	-3.414265
H	-1.466588	-3.959463	-4.191185
H	3.171297	3.091068	0.550313
H	-0.158935	1.807443	-1.801173
H	3.058473	5.320392	-0.505194
H	-0.233949	4.016055	-2.908207
H	0.712716	-0.807976	3.305182
H	2.351191	-1.491577	3.343287
H	2.072183	0.179364	3.881657

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	1.725682
F2	C36	1.334460
F3	C36	1.321442
F4	C36	1.332604
O5	C21	1.398303
O5	C15	1.396153
O6	C20	1.323384
O6	C27	1.425381
O7	C20	1.197218
O8	C26	1.204207
O9	C35	1.419834
O9	C29	1.328070
O10	C29	1.196735
O11	C34	1.385223
O11	C36	1.340782
N12	C17	1.267664
N12	N13	1.348901
N13	C26	1.372511
N13	C21	1.459859
N14	C28	1.420872
N14	C29	1.389921
N14	C26	1.403535
C15	C17	1.507954
C15	C20	1.533271
C15	C16	1.544271
C16	H37	1.090883
C16	C18	1.507757
C16	H38	1.093641
C17	C19	1.450729
C18	C22	1.380863
C18	C19	1.393745
C19	C23	1.385338
C21	H40	1.097444
C21	H39	1.086962
C22	C24	1.389084
C22	H41	1.081936
C23	H42	1.081983
C23	C25	1.384937
C24	C25	1.391092
C25	H43	1.080937
C27	H46	1.089804
C27	H45	1.089883
C27	H44	1.085954
C28	C30	1.386265
C28	C31	1.386195
C30	H47	1.081478
C30	C32	1.383282
C31	C33	1.385156
C31	H48	1.082273
C32	C34	1.384495
C32	H49	1.081422
C33	C34	1.383386
C33	H50	1.081261
C35	H51	1.090883
C35	H53	1.089650
C35	H52	1.086484

Total SCF energy

	Value	Units
Total Energy	-2299.35586873	Eh
Nuclear Repulsion	4145.88652034	Eh
Electronic Energy	-6445.24238907	Eh
One Electron Energy	-11405.66969393	Eh
Two Electron Energy	4960.42730485	Eh
Potential Energy	-4591.15537141	Eh
Kinetic Energy	2291.79950268	Eh
Virial Ratio	2.00329713
Dispersion correction	-0.030671954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.80051	-6.73163	0.06888
y	-39.15745	36.59090	-2.56656
z	-1.08400	0.97354	-0.11045
μ [Debye]			6.53205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35586873	Eh
Final Single Point Energy	-2299.38654069
Nuclear Repulsion	4145.88652034	Eh
Dispersion correction	-0.030671954	Eh

Report data

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