Indoxacarb_CONF130_gas

Title:	Indoxacarb_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346764
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_CONF130_gas
Cl	-5.150498	-2.611225	3.526865
F	-2.023375	5.354493	-2.645817
F	0.073884	4.958908	-2.930173
F	-0.649744	5.528614	-0.996910
O	0.894754	-3.685717	-0.670305
O	-1.692209	-1.436101	-1.632969
O	0.015584	-2.246949	-2.833570
O	4.115501	-1.212599	-0.704060
O	4.689195	0.222858	1.616577
O	3.868480	2.283362	1.277641
O	-1.225107	3.539029	-1.812947
N	1.015821	-1.345428	0.793906
N	1.989400	-1.645089	-0.109268
N	2.885867	0.457608	0.324716
C	-0.270674	-2.933719	-0.529377
C	-1.459259	-3.802867	-0.065509
C	-0.080276	-1.954191	0.599671
C	-2.086406	-2.994813	1.040245
C	-1.260685	-1.945915	1.436942
C	-0.610074	-2.175414	-1.816316
C	2.077059	-2.948724	-0.791147
C	-3.290625	-3.216987	1.680399
C	-1.613702	-1.110895	2.485692
C	-3.645687	-2.366428	2.718733
C	-2.820150	-1.323166	3.128532
C	3.095487	-0.845520	-0.182343
C	-2.135740	-0.639705	-2.727724
C	1.820392	1.228147	-0.208225
C	3.848612	1.099390	1.090797
C	0.958450	1.920403	0.631276
C	1.642143	1.288274	-1.582452
C	-0.049261	2.704108	0.099960
C	0.622192	2.056318	-2.121175
C	-0.202766	2.773204	-1.274901
C	5.769407	0.759527	2.366245
C	-0.949755	4.825330	-2.088468
H	-2.158943	-4.048385	-0.865078
H	-1.067286	-4.746222	0.322673
H	2.864112	-3.547246	-0.328400
H	2.339166	-2.768644	-1.835390
H	-3.945616	-4.027509	1.389765
H	-0.961609	-0.303427	2.790195
H	-3.128614	-0.683197	3.943182
H	-2.403610	-1.256101	-3.585709
H	-3.011686	-0.106358	-2.371185
H	-1.371370	0.076480	-3.026724
H	1.079320	1.852344	1.702827
H	2.315397	0.758172	-2.243849
H	-0.718058	3.249549	0.751488
H	0.488326	2.109936	-3.193171
H	6.370594	-0.093112	2.667989
H	6.376564	1.436919	1.766130
H	5.418349	1.291425	3.250539

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	1.725532
F2	C36	1.320345
F3	C36	1.331971
F4	C36	1.332709
O5	C21	1.398430
O5	C15	1.394125
O6	C20	1.323335
O6	C27	1.424589
O7	C20	1.196399
O8	C26	1.203064
O9	C35	1.420167
O9	C29	1.323379
O10	C29	1.198789
O11	C34	1.386060
O11	C36	1.343987
N12	C17	1.268759
N12	N13	1.361388
N13	C26	1.366777
N13	C21	1.473807
N14	C26	1.413928
N14	C28	1.418800
N14	C29	1.387675
C15	C17	1.506810
C15	C20	1.531806
C15	C16	1.543802
C16	C18	1.506306
C16	H38	1.092816
C16	H37	1.090480
C17	C19	1.447224
C18	C22	1.381775
C18	C19	1.392613
C19	C23	1.386274
C21	H39	1.091703
C21	H40	1.091592
C22	H41	1.081863
C22	C24	1.388401
C23	H42	1.081643
C23	C25	1.383408
C24	C25	1.392064
C25	H43	1.080909
C27	H44	1.089879
C27	H46	1.089304
C27	H45	1.085753
C28	C30	1.388137
C28	C31	1.387043
C30	H47	1.080492
C30	C32	1.382741
C31	C33	1.385790
C31	H48	1.082463
C32	C34	1.385128
C32	H49	1.081334
C33	H50	1.081652
C33	C34	1.382267
C35	H52	1.089788
C35	H53	1.090015
C35	H51	1.086033

Total SCF energy

	Value	Units
Total Energy	-2299.35453400	Eh
Nuclear Repulsion	4327.96711966	Eh
Electronic Energy	-6627.32165366	Eh
One Electron Energy	-11769.54993365	Eh
Two Electron Energy	5142.22827999	Eh
Potential Energy	-4591.15887329	Eh
Kinetic Energy	2291.80433929	Eh
Virial Ratio	2.00329443
Dispersion correction	-0.033179590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.97324	-18.01826	-1.04502
y	-21.50014	20.43665	-1.06348
z	2.67264	-2.10940	0.56324
μ [Debye]			4.05121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.354534	Eh
Final Single Point Energy	-2299.38771359
Nuclear Repulsion	4327.96711966	Eh
Dispersion correction	-0.033179590	Eh

Report data

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