Indoxacarb_CONF260_gas

Title:	Indoxacarb_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346744
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_CONF260_gas
Cl	-4.233351	-4.073186	4.282975
F	-0.649156	6.453940	-2.359905
F	0.789239	8.049366	-2.509164
F	0.392466	7.117913	-0.608173
O	1.474997	-3.556471	-0.572585
O	-1.943213	-3.968503	-1.441192
O	-0.101704	-4.620757	-2.531512
O	2.990394	0.029566	-1.609326
O	1.957773	-0.314448	1.836144
O	0.686522	1.528747	2.009063
O	1.534160	6.059452	-2.196182
N	0.206812	-1.211722	-0.001932
N	1.321386	-1.221338	-0.756538
N	1.683239	0.964211	0.027381
C	0.105749	-3.645271	-0.329350
C	-0.244226	-4.593041	0.843373
C	-0.394083	-2.313711	0.176808
C	-1.375027	-3.881303	1.543079
C	-1.439912	-2.544498	1.156750
C	-0.637044	-4.129416	-1.581916
C	1.785922	-2.453538	-1.380829
C	-2.232866	-4.370414	2.508527
C	-2.336424	-1.666479	1.741271
C	-3.145658	-3.489660	3.077010
C	-3.202621	-2.150074	2.708208
C	2.086655	-0.079146	-0.823911
C	-2.776280	-4.447115	-2.493617
C	1.622802	2.271929	-0.517268
C	1.356170	0.773138	1.367007
C	0.877043	2.503813	-1.663442
C	2.314973	3.316575	0.077819
C	0.833545	3.767317	-2.227483
C	2.252734	4.588431	-0.462652
C	1.518040	4.802035	-1.615601
C	1.533534	-0.765782	3.114033
C	0.527735	6.899251	-1.915027
H	-0.492306	-5.606644	0.524970
H	0.628248	-4.663240	1.498651
H	2.867070	-2.409280	-1.480974
H	1.348715	-2.550608	-2.379675
H	-2.199501	-5.404069	2.826501
H	-2.362217	-0.625299	1.448321
H	-3.921987	-1.493867	3.177615
H	-3.795696	-4.243540	-2.180106
H	-2.570042	-3.929072	-3.429772
H	-2.647179	-5.518161	-2.647854
H	0.324476	1.694600	-2.122652
H	2.909559	3.141511	0.963674
H	0.273872	3.939615	-3.136208
H	2.796490	5.403830	-0.005679
H	0.471590	-1.016033	3.113167
H	2.114459	-1.660456	3.320413
H	1.723024	-0.022116	3.887555

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	1.725668
F2	C36	1.334650
F3	C36	1.320662
F4	C36	1.331908
O5	C21	1.402282
O5	C15	1.393517
O6	C20	1.323546
O6	C27	1.425015
O7	C20	1.195716
O8	C26	1.202264
O9	C35	1.420099
O9	C29	1.328480
O10	C29	1.196499
O11	C34	1.385075
O11	C36	1.340598
N12	C17	1.267834
N12	N13	1.346030
N13	C26	1.376509
N13	C21	1.457343
N14	C28	1.417893
N14	C29	1.392150
N14	C26	1.405716
C15	C17	1.509662
C15	C16	1.547911
C15	C20	1.534620
C16	C18	1.508267
C16	H37	1.091016
C16	H38	1.093402
C17	C19	1.451657
C18	C22	1.381017
C18	C19	1.393021
C19	C23	1.384311
C21	H40	1.094653
C21	H39	1.086678
C22	H41	1.081972
C22	C24	1.389996
C23	H42	1.081915
C23	C25	1.385326
C24	C25	1.390594
C25	H43	1.080943
C27	H45	1.089628
C27	H44	1.085790
C27	H46	1.089769
C28	C31	1.387269
C28	C30	1.386954
C30	C32	1.384369
C30	H47	1.082141
C31	H48	1.081166
C31	C33	1.383329
C32	C34	1.383320
C32	H49	1.081065
C33	H50	1.081374
C33	C34	1.383724
C35	H51	1.091032
C35	H53	1.089625
C35	H52	1.086512

Total SCF energy

	Value	Units
Total Energy	-2299.35646634	Eh
Nuclear Repulsion	4176.46299091	Eh
Electronic Energy	-6475.81945725	Eh
One Electron Energy	-11466.50786640	Eh
Two Electron Energy	4990.68840916	Eh
Potential Energy	-4591.16722406	Eh
Kinetic Energy	2291.81075773	Eh
Virial Ratio	2.00329247
Dispersion correction	-0.031505554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.01049	-4.05318	-1.04269
y	-38.14943	36.08697	-2.06247
z	2.23143	-1.73355	0.49787
μ [Debye]			6.00900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35646634	Eh
Final Single Point Energy	-2299.38797189
Nuclear Repulsion	4176.46299091	Eh
Dispersion correction	-0.031505554	Eh

Report data

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