Indoxacarb_CONF322_gas

Title:	Indoxacarb_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346732
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_CONF322_gas
Cl	-5.906878	-4.283522	2.246374
F	2.119764	8.128945	0.203486
F	0.351591	6.955847	-0.169057
F	1.985830	6.884249	-1.551002
O	1.448741	-3.607735	1.175083
O	1.429508	-3.758055	-1.435117
O	-0.762474	-4.198811	-1.548118
O	3.233091	-0.139509	-0.020453
O	-0.466298	1.312200	-2.033353
O	0.182930	-0.833452	-2.094680
O	2.256294	6.001860	0.473366
N	0.042829	-1.219489	0.736402
N	1.380332	-1.333490	0.462269
N	1.200740	0.674241	-0.709208
C	0.186324	-3.651308	0.585628
C	-0.731290	-4.692078	1.258978
C	-0.538590	-2.344769	0.804984
C	-2.051365	-3.981308	1.379657
C	-1.915612	-2.614361	1.154373
C	0.220324	-3.902720	-0.930439
C	2.168413	-2.408217	1.054381
C	-3.280713	-4.513434	1.719621
C	-2.995236	-1.752322	1.276278
C	-4.358886	-3.646881	1.828655
C	-4.229223	-2.277028	1.613408
C	2.037568	-0.276208	-0.084501
C	1.547816	-3.881203	-2.850107
C	1.464395	2.047192	-0.435771
C	0.277530	0.281299	-1.656604
C	2.518128	2.698040	-1.056752
C	0.676353	2.713474	0.490076
C	2.775180	4.027476	-0.766498
C	0.921358	4.044671	0.779953
C	1.968963	4.687770	0.143513
C	-1.427581	1.057507	-3.048762
C	1.682681	6.970644	-0.255223
H	-0.802670	-5.627383	0.704957
H	-0.333234	-4.922286	2.250335
H	2.485187	-2.117062	2.061255
H	3.053642	-2.551927	0.435482
H	-3.409548	-5.572950	1.895580
H	-2.877720	-0.691341	1.101006
H	-5.093698	-1.635060	1.706991
H	1.256110	-4.876061	-3.186679
H	0.938837	-3.135239	-3.357283
H	2.597111	-3.713533	-3.074964
H	3.141232	2.164950	-1.760453
H	-0.128214	2.183334	0.981806
H	3.605254	4.539910	-1.232622
H	0.317641	4.571445	1.506137
H	-1.929225	2.005262	-3.222212
H	-0.956898	0.721386	-3.972554
H	-2.155222	0.309876	-2.733703

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	1.725132
F2	C36	1.320271
F3	C36	1.333958
F4	C36	1.333569
O5	C21	1.404044
O5	C15	1.393934
O6	C27	1.425257
O6	C20	1.318239
O7	C20	1.197952
O8	C26	1.205016
O9	C29	1.325887
O9	C35	1.421263
O10	C29	1.201470
O11	C34	1.384989
O11	C36	1.341050
N12	C17	1.268466
N12	N13	1.370058
N13	C26	1.359692
N13	C21	1.458323
N14	C28	1.424527
N14	C26	1.412053
N14	C29	1.379956
C15	C16	1.542277
C15	C17	1.510186
C15	C20	1.537148
C16	C18	1.504113
C16	H38	1.092810
C16	H37	1.089417
C17	C19	1.446009
C18	C22	1.382038
C18	C19	1.392022
C19	C23	1.386925
C21	H39	1.094949
C21	H40	1.089642
C22	H41	1.081727
C22	C24	1.387537
C23	C25	1.382641
C23	H42	1.081763
C24	C25	1.392710
C25	H43	1.080832
C27	H46	1.086137
C27	H45	1.088368
C27	H44	1.090007
C28	C30	1.385487
C28	C31	1.386411
C30	C32	1.384819
C30	H47	1.080573
C31	C33	1.384248
C31	H48	1.081746
C32	H49	1.081149
C32	C34	1.383508
C33	H50	1.081346
C33	C34	1.384236
C35	H52	1.089914
C35	H51	1.086265
C35	H53	1.089805

Total SCF energy

	Value	Units
Total Energy	-2299.35568593	Eh
Nuclear Repulsion	4202.03436234	Eh
Electronic Energy	-6501.39004827	Eh
One Electron Energy	-11518.60515829	Eh
Two Electron Energy	5017.21511002	Eh
Potential Energy	-4591.17476660	Eh
Kinetic Energy	2291.81908067	Eh
Virial Ratio	2.00328848
Dispersion correction	-0.031520521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.83287	-4.24375	-0.41088
y	-31.90647	31.37103	-0.53544
z	-10.88451	10.66034	-0.22417
μ [Debye]			1.80767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35568593	Eh
Final Single Point Energy	-2299.38720645
Nuclear Repulsion	4202.03436234	Eh
Dispersion correction	-0.031520521	Eh

Report data

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