Indoxacarb_CONF246_gas

Title:	Indoxacarb_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346746
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_CONF246_gas
Cl	-4.545475	-4.994252	4.169644
F	3.417570	7.788658	0.010565
F	4.007472	6.156240	-1.264313
F	3.827451	5.846843	0.848393
O	1.570792	-3.451841	0.035379
O	0.216015	-3.267988	-2.132380
O	-1.612891	-4.203665	-1.245068
O	2.540270	0.227121	-1.174771
O	-1.691821	1.602642	-1.358805
O	-1.148631	-0.523743	-1.811999
O	1.983498	6.227134	-0.339088
N	-0.042520	-1.168420	0.677501
N	1.097332	-1.131980	-0.085929
N	0.381291	0.932883	-0.924458
C	0.195047	-3.576108	0.216959
C	-0.220037	-4.735902	1.141506
C	-0.435821	-2.361017	0.871168
C	-1.425603	-4.194720	1.858351
C	-1.516844	-2.811785	1.722551
C	-0.518109	-3.726152	-1.142795
C	2.083793	-2.154707	0.184840
C	-2.352596	-4.884399	2.616467
C	-2.521860	-2.091238	2.350696
C	-3.364434	-4.158857	3.229038
C	-3.456054	-2.774500	3.107348
C	1.429470	-0.001279	-0.769888
C	-0.375845	-3.272872	-3.426820
C	0.762111	2.300986	-0.796155
C	-0.863983	0.566832	-1.398933
C	0.829558	2.861497	0.468593
C	1.103648	3.049384	-1.910989
C	1.255807	4.169612	0.627224
C	1.520945	4.361163	-1.763779
C	1.601625	4.904868	-0.492739
C	-3.000323	1.378058	-1.866285
C	3.292208	6.489551	-0.189370
H	-0.421914	-5.663161	0.606616
H	0.588482	-4.930487	1.851221
H	2.437710	-2.016272	1.214987
H	2.917484	-2.032379	-0.500594
H	-2.302406	-5.958988	2.729581
H	-2.581599	-1.016698	2.241817
H	-4.259913	-2.245054	3.598985
H	-0.588485	-4.289008	-3.759306
H	-1.293689	-2.688550	-3.442497
H	0.356968	-2.819331	-4.087626
H	0.551471	2.268108	1.329472
H	1.058732	2.601933	-2.894396
H	1.307397	4.616440	1.610486
H	1.782648	4.954483	-2.628989
H	-2.981164	1.098781	-2.919792
H	-3.518798	0.599339	-1.307185
H	-3.526664	2.321234	-1.751523

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	1.725538
F2	C36	1.320367
F3	C36	1.333492
F4	C36	1.332858
O5	C15	1.393229
O5	C21	1.402877
O6	C27	1.423340
O6	C20	1.314584
O7	C20	1.198760
O8	C26	1.204148
O9	C29	1.326585
O9	C35	1.421320
O10	C29	1.200417
O11	C36	1.343131
O11	C34	1.384855
N12	C17	1.270622
N12	N13	1.372376
N13	C21	1.446510
N13	C26	1.362571
N14	C28	1.425900
N14	C26	1.412526
N14	C29	1.381965
C15	C16	1.540196
C15	C20	1.542736
C15	C17	1.517376
C16	H37	1.089344
C16	C18	1.503374
C16	H38	1.093280
C17	C19	1.447983
C18	C19	1.392579
C18	C22	1.381924
C19	C23	1.387015
C21	H40	1.086197
C21	H39	1.098009
C22	H41	1.081691
C22	C24	1.387613
C23	H42	1.081693
C23	C25	1.382783
C24	C25	1.392712
C25	H43	1.080837
C27	H45	1.088171
C27	H44	1.090089
C27	H46	1.085992
C28	C31	1.385497
C28	C30	1.385030
C30	C32	1.384925
C30	H47	1.081922
C31	H48	1.081351
C31	C33	1.384403
C32	H49	1.081259
C32	C34	1.383658
C33	H50	1.081252
C33	C34	1.384799
C35	H52	1.089868
C35	H53	1.086180
C35	H51	1.090064

Total SCF energy

	Value	Units
Total Energy	-2299.35562272	Eh
Nuclear Repulsion	4193.20657798	Eh
Electronic Energy	-6492.56220070	Eh
One Electron Energy	-11501.05626091	Eh
Two Electron Energy	5008.49406021	Eh
Potential Energy	-4591.16308461	Eh
Kinetic Energy	2291.80746189	Eh
Virial Ratio	2.00329354
Dispersion correction	-0.031371254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.57069	13.71680	-0.85389
y	-25.54837	25.36117	-0.18720
z	-14.18395	14.17274	-0.01121
μ [Debye]			2.22214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35562272	Eh
Final Single Point Energy	-2299.38699397
Nuclear Repulsion	4193.20657798	Eh
Dispersion correction	-0.031371254	Eh

Report data

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