Indoxacarb_CONF119_gas

Title:	Indoxacarb_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346765
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_CONF119_gas
Cl	-3.910242	-4.725569	4.480292
F	0.900156	7.813315	-3.116606
F	0.396015	5.790824	-3.670639
F	2.437743	6.316971	-3.282598
O	1.314999	-3.406767	-0.743934
O	-2.171665	-3.695111	-1.356559
O	-0.444398	-4.169174	-2.695866
O	2.621509	0.315941	-1.561401
O	1.933916	-0.255482	1.994207
O	0.621943	1.536910	2.334762
O	0.992863	6.303031	-1.589763
N	0.099680	-1.177700	0.252856
N	1.130289	-1.070352	-0.605986
N	1.479582	1.084111	0.267636
C	-0.027583	-3.542739	-0.396861
C	-0.272657	-4.663273	0.640416
C	-0.471614	-2.306429	0.347477
C	-1.323292	-4.075051	1.547550
C	-1.413423	-2.694172	1.383161
C	-0.885183	-3.831119	-1.636791
C	1.560347	-2.204454	-1.418702
C	-2.087010	-4.718001	2.501345
C	-2.241893	-1.928272	2.186478
C	-2.934407	-3.947054	3.287865
C	-3.013476	-2.566057	3.144619
C	1.823815	0.114183	-0.682516
C	-3.098487	-3.999073	-2.395260
C	1.361136	2.427490	-0.192849
C	1.263313	0.826464	1.616315
C	0.111260	2.933810	-0.511905
C	2.492271	3.214471	-0.334096
C	-0.009397	4.225814	-0.994421
C	2.380577	4.509831	-0.812068
C	1.129228	4.997621	-1.146012
C	1.635364	-0.760998	3.287232
C	1.180511	6.541431	-2.896814
H	-0.560474	-5.615901	0.193569
H	0.657008	-4.830935	1.190926
H	2.632583	-2.131240	-1.580143
H	1.060350	-2.176056	-2.391860
H	-2.029774	-5.788704	2.646004
H	-2.289961	-0.853813	2.067132
H	-3.678348	-1.997485	3.779574
H	-2.959870	-3.343768	-3.254746
H	-3.003873	-5.034130	-2.722835
H	-4.084133	-3.839788	-1.968554
H	-0.765418	2.313692	-0.385031
H	3.462150	2.811668	-0.078487
H	-0.979589	4.634261	-1.241825
H	3.258220	5.132601	-0.914605
H	0.587825	-1.055830	3.364538
H	2.265415	-1.636614	3.416768
H	1.859348	-0.032813	4.066282

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	1.726332
F2	C36	1.320832
F3	C36	1.333285
F4	C36	1.334108
O5	C21	1.400380
O5	C15	1.393368
O6	C20	1.323656
O6	C27	1.424883
O7	C20	1.195915
O8	C26	1.203936
O9	C29	1.327824
O9	C35	1.420068
O10	C29	1.196769
O11	C36	1.341801
O11	C34	1.385498
N12	C17	1.268605
N12	N13	1.345841
N13	C26	1.374758
N13	C21	1.460015
N14	C29	1.389996
N14	C28	1.425041
N14	C26	1.400730
C15	C17	1.509856
C15	C20	1.534949
C15	C16	1.546480
C16	H37	1.090876
C16	C18	1.507558
C16	H38	1.093366
C17	C19	1.452581
C18	C22	1.380715
C18	C19	1.393547
C19	C23	1.385021
C21	H40	1.094459
C21	H39	1.086790
C22	H41	1.081946
C22	C24	1.389624
C23	H42	1.082135
C23	C25	1.385693
C24	C25	1.390656
C25	H43	1.080970
C27	H46	1.085794
C27	H45	1.089771
C27	H44	1.089658
C28	C31	1.385192
C28	C30	1.385766
C30	C32	1.384433
C30	H47	1.081299
C31	C33	1.385240
C31	H48	1.080857
C32	H49	1.081346
C32	C34	1.383883
C33	H50	1.081024
C33	C34	1.383955
C35	H53	1.089652
C35	H51	1.090981
C35	H52	1.086484

Total SCF energy

	Value	Units
Total Energy	-2299.35662936	Eh
Nuclear Repulsion	4166.54433751	Eh
Electronic Energy	-6465.90096687	Eh
One Electron Energy	-11446.85128197	Eh
Two Electron Energy	4980.95031510	Eh
Potential Energy	-4591.16097867	Eh
Kinetic Energy	2291.80434932	Eh
Virial Ratio	2.00329534
Dispersion correction	-0.031146925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62403	1.52813	-1.09590
y	-33.70459	31.78073	-1.92386
z	9.22434	-8.50500	0.71934
μ [Debye]			5.91737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35662936	Eh
Final Single Point Energy	-2299.38777628
Nuclear Repulsion	4166.54433751	Eh
Dispersion correction	-0.031146925	Eh

Report data

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