Indoxacarb_CONF319_gas

Title:	Indoxacarb_CONF319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346733
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_CONF319_gas
Cl	-5.900583	-4.545587	1.856671
F	2.111428	8.224298	0.075822
F	0.355496	7.022549	-0.264613
F	2.003543	6.905011	-1.626387
O	1.432622	-3.510238	1.477540
O	-0.459461	-3.899613	-1.508974
O	1.742697	-4.137516	-1.167897
O	3.216502	-0.031572	0.310443
O	-0.352535	1.365815	-1.955582
O	0.294233	-0.781789	-1.965997
O	2.261508	6.113107	0.437837
N	0.022443	-1.235602	0.803486
N	1.377070	-1.288028	0.636052
N	1.221447	0.736239	-0.521305
C	0.284358	-3.647021	0.695716
C	-0.654799	-4.742090	1.245584
C	-0.521195	-2.381542	0.821887
C	-2.006392	-4.080050	1.276934
C	-1.908310	-2.706418	1.071343
C	0.636970	-3.915909	-0.770440
C	2.197132	-2.370055	1.203091
C	-3.234783	-4.663956	1.522476
C	-3.027651	-1.889519	1.125916
C	-4.352667	-3.842106	1.560352
C	-4.261227	-2.466119	1.368761
C	2.033138	-0.198561	0.155843
C	-0.295449	-4.075507	-2.912600
C	1.493075	2.116633	-0.292001
C	0.363381	0.333937	-1.526781
C	0.700626	2.820058	0.600935
C	2.547804	2.743066	-0.936117
C	0.940053	4.163762	0.832918
C	2.797220	4.085479	-0.706841
C	1.984428	4.783338	0.169316
C	-1.245086	1.112299	-3.030041
C	1.687391	7.044182	-0.338015
H	-0.644697	-5.659741	0.656239
H	-0.331681	-5.004339	2.255965
H	2.627897	-2.047523	2.153741
H	3.004844	-2.580778	0.500477
H	-3.333247	-5.729136	1.683999
H	-2.939185	-0.822341	0.972826
H	-5.154241	-1.858426	1.408682
H	-1.295022	-4.033176	-3.335225
H	0.314596	-3.278112	-3.333453
H	0.158347	-5.039068	-3.144067
H	-0.106491	2.311049	1.110331
H	3.176184	2.181804	-1.613037
H	0.331625	4.719677	1.532961
H	3.626248	4.579867	-1.193803
H	-0.719223	0.755484	-3.915610
H	-2.006139	0.382088	-2.754656
H	-1.718282	2.065012	-3.250348

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	1.725901
F2	C36	1.320508
F3	C36	1.334092
F4	C36	1.333875
O5	C21	1.399934
O5	C15	1.395876
O6	C27	1.424080
O6	C20	1.322066
O7	C20	1.195706
O8	C26	1.205046
O9	C35	1.419641
O9	C29	1.327094
O10	C29	1.201056
O11	C34	1.384616
O11	C36	1.341066
N12	C17	1.268487
N12	N13	1.365942
N13	C26	1.359398
N13	C21	1.471332
N14	C26	1.411107
N14	C28	1.425430
N14	C29	1.381704
C15	C16	1.543874
C15	C17	1.505414
C15	C20	1.531747
C16	C18	1.505352
C16	H38	1.092726
C16	H37	1.090648
C17	C19	1.446327
C18	C19	1.392391
C18	C22	1.382093
C19	C23	1.386804
C21	H39	1.092392
C21	H40	1.091086
C22	H41	1.081847
C22	C24	1.387997
C23	H42	1.081726
C23	C25	1.383167
C24	C25	1.392267
C25	H43	1.080906
C27	H46	1.089935
C27	H44	1.086071
C27	H45	1.088628
C28	C31	1.385553
C28	C30	1.385683
C30	C32	1.384443
C30	H47	1.081671
C31	H48	1.080785
C31	C33	1.384503
C32	C34	1.383821
C32	H49	1.081335
C33	H50	1.081129
C33	C34	1.383940
C35	H51	1.089991
C35	H53	1.086329
C35	H52	1.090067

Total SCF energy

	Value	Units
Total Energy	-2299.35742181	Eh
Nuclear Repulsion	4193.36722647	Eh
Electronic Energy	-6492.72464829	Eh
One Electron Energy	-11501.14478208	Eh
Two Electron Energy	5008.42013379	Eh
Potential Energy	-4591.17277090	Eh
Kinetic Energy	2291.81534908	Eh
Virial Ratio	2.00329087
Dispersion correction	-0.031312799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59198	-1.03653	-1.62851
y	-32.29186	31.62503	-0.66683
z	-10.53617	10.00052	-0.53565
μ [Debye]			4.67555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35742181	Eh
Final Single Point Energy	-2299.38873461
Nuclear Repulsion	4193.36722647	Eh
Dispersion correction	-0.031312799	Eh

Report data

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