Indoxacarb_CONF234_gas

Title:	Indoxacarb_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346751
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_CONF234_gas
Cl	-3.861330	-4.511313	4.510502
F	-0.115078	6.165360	-3.387752
F	0.967991	7.966771	-2.921680
F	-0.358944	7.096854	-1.468806
O	1.329108	-3.519734	-0.826986
O	-2.181753	-3.710651	-1.337863
O	-0.504534	-4.249032	-2.715276
O	2.760303	0.120576	-1.769270
O	2.161770	-0.336810	1.814354
O	0.989245	1.547137	2.164215
O	1.595938	6.158765	-1.963720
N	0.232140	-1.220725	0.151588
N	1.245973	-1.175711	-0.732067
N	1.713555	0.986041	0.072546
C	-0.006868	-3.593768	-0.440864
C	-0.265928	-4.675246	0.633530
C	-0.384696	-2.322101	0.281146
C	-1.280217	-4.026918	1.540647
C	-1.323739	-2.648275	1.340921
C	-0.907062	-3.882180	-1.650608
C	1.603151	-2.342112	-1.533561
C	-2.054304	-4.617738	2.519233
C	-2.118557	-1.834305	2.130577
C	-2.868379	-3.798202	3.291697
C	-2.902189	-2.419764	3.112102
C	1.983945	-0.023602	-0.860029
C	-3.143023	-4.007193	-2.346898
C	1.656059	2.320905	-0.421944
C	1.547610	0.778145	1.436572
C	0.429666	2.914209	-0.658510
C	2.822234	3.020253	-0.689362
C	0.348133	4.200458	-1.169766
C	2.756634	4.299381	-1.207450
C	1.522155	4.883419	-1.450009
C	1.891911	-0.787272	3.133459
C	0.530491	6.824073	-2.425394
H	-0.592154	-5.630667	0.220302
H	0.668837	-4.855854	1.171160
H	2.671815	-2.317270	-1.728679
H	1.075004	-2.311490	-2.491709
H	-2.031986	-5.685624	2.691558
H	-2.134433	-0.762718	1.981366
H	-3.542470	-1.812381	3.736231
H	-4.112585	-3.811584	-1.898985
H	-3.007894	-3.372548	-3.222306
H	-3.086166	-5.050575	-2.656401
H	-0.478369	2.368933	-0.441020
H	3.782684	2.560043	-0.506019
H	-0.629349	4.628804	-1.329714
H	3.660594	4.849648	-1.430198
H	0.831727	-1.007293	3.267174
H	2.466795	-1.700606	3.258863
H	2.201345	-0.056621	3.880252

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	1.726257
F2	C36	1.332965
F3	C36	1.320403
F4	C36	1.334378
O5	C21	1.400408
O5	C15	1.392625
O6	C20	1.323657
O6	C27	1.424826
O7	C20	1.195879
O8	C26	1.204258
O9	C29	1.327794
O9	C35	1.419781
O10	C29	1.196906
O11	C36	1.338266
O11	C34	1.376899
N12	C17	1.268976
N12	N13	1.345634
N13	C26	1.374166
N13	C21	1.459610
N14	C29	1.389721
N14	C28	1.424671
N14	C26	1.400780
C15	C17	1.510361
C15	C20	1.535256
C15	C16	1.546295
C16	H37	1.090876
C16	C18	1.507306
C16	H38	1.093367
C17	C19	1.453036
C18	C22	1.380547
C18	C19	1.393715
C19	C23	1.384861
C21	H40	1.094497
C21	H39	1.086614
C22	H41	1.081931
C22	C24	1.389625
C23	H42	1.082042
C23	C25	1.385725
C24	C25	1.390499
C25	H43	1.080931
C27	H44	1.085790
C27	H46	1.089803
C27	H45	1.089667
C28	C31	1.385844
C28	C30	1.382756
C30	C32	1.386530
C30	H47	1.081275
C31	H48	1.080681
C31	C33	1.381625
C32	C34	1.386831
C32	H49	1.079136
C33	H50	1.081459
C33	C34	1.387038
C35	H51	1.090999
C35	H53	1.089633
C35	H52	1.086461

Total SCF energy

	Value	Units
Total Energy	-2299.35648463	Eh
Nuclear Repulsion	4156.68631080	Eh
Electronic Energy	-6456.04279544	Eh
One Electron Energy	-11427.05738358	Eh
Two Electron Energy	4971.01458814	Eh
Potential Energy	-4591.15622690	Eh
Kinetic Energy	2291.79974226	Eh
Virial Ratio	2.00329730
Dispersion correction	-0.030838885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.45940	-3.45809	-0.99869
y	-36.04570	34.24073	-1.80498
z	5.52564	-4.94834	0.57731
μ [Debye]			5.44479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35648463	Eh
Final Single Point Energy	-2299.38732352
Nuclear Repulsion	4156.6863108	Eh
Dispersion correction	-0.030838885	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License