Indoxacarb_CONF208_octanol

Title:	Indoxacarb_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346700
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_CONF208_octanol
Cl	-5.691373	-4.366276	2.103886
F	0.501584	6.963734	-0.894903
F	1.802456	8.185926	0.312037
F	0.545419	6.695274	1.228049
O	1.644996	-3.421079	1.355095
O	-0.389285	-3.917756	-1.504446
O	1.766319	-4.429221	-1.183843
O	3.366218	-0.027719	-0.149699
O	-0.572755	1.216750	-1.914525
O	0.324264	-0.818072	-2.196541
O	2.339101	6.122997	0.038521
N	0.207910	-1.196278	0.603666
N	1.552929	-1.259645	0.367775
N	1.308741	0.725728	-0.828807
C	0.445220	-3.612685	0.662466
C	-0.469075	-4.648710	1.352125
C	-0.342070	-2.332818	0.727408
C	-1.814272	-3.976377	1.373818
C	-1.720661	-2.623796	1.051908
C	0.706742	-4.027581	-0.786175
C	2.404042	-2.320435	0.931903
C	-3.036419	-4.532388	1.704870
C	-2.834541	-1.796065	1.065668
C	-4.146477	-3.699071	1.704139
C	-4.062090	-2.344139	1.392280
C	2.167035	-0.194337	-0.200532
C	-0.323856	-4.296581	-2.883234
C	1.566444	2.107930	-0.620046
C	0.327905	0.280243	-1.699505
C	1.540630	2.610446	0.673054
C	1.859890	2.942928	-1.689706
C	1.800302	3.951579	0.904145
C	2.086986	4.291161	-1.470294
C	2.053161	4.779311	-0.175366
C	-1.599436	0.918682	-2.862247
C	1.307416	6.967776	0.166940
H	-0.483153	-5.619000	0.854541
H	-0.109774	-4.814599	2.370861
H	2.924013	-1.946489	1.815785
H	3.142286	-2.601029	0.177664
H	-3.126617	-5.580871	1.957299
H	-2.754802	-0.746304	0.814363
H	-4.949738	-1.726522	1.400631
H	-1.307030	-4.087972	-3.294636
H	0.424643	-3.714105	-3.418978
H	-0.105775	-5.359127	-2.987539
H	1.312023	1.958376	1.506575
H	1.911285	2.548072	-2.696095
H	1.804081	4.335972	1.915137
H	2.313169	4.948218	-2.299666
H	-1.183891	0.705026	-3.846874
H	-2.210900	0.079384	-2.531732
H	-2.215086	1.811839	-2.919003

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	1.729643
F2	C36	1.333001
F3	C36	1.322878
F4	C36	1.334485
O5	C21	1.402376
O5	C15	1.398539
O6	C27	1.431379
O6	C20	1.315009
O7	C20	1.200899
O8	C26	1.211770
O9	C29	1.316992
O9	C35	1.428669
O10	C29	1.205551
O11	C36	1.339596
O11	C34	1.390324
N12	C17	1.268666
N12	N13	1.367017
N13	C21	1.472382
N13	C26	1.354614
N14	C28	1.421434
N14	C26	1.406385
N14	C29	1.385139
C15	C20	1.529409
C15	C16	1.544316
C15	C17	1.504029
C16	C18	1.504014
C16	H38	1.092904
C16	H37	1.090528
C17	C19	1.445850
C18	C22	1.382891
C18	C19	1.393508
C19	C23	1.387824
C21	H40	1.092069
C21	H39	1.091537
C22	H41	1.082207
C22	C24	1.388037
C23	C25	1.383451
C23	H42	1.082363
C24	C25	1.392917
C25	H43	1.081406
C27	H45	1.089289
C27	H46	1.089699
C27	H44	1.086002
C28	C31	1.388346
C28	C30	1.387550
C30	C32	1.385450
C30	H47	1.082688
C31	H48	1.082299
C31	C33	1.384719
C32	H49	1.081609
C32	C34	1.383626
C33	H50	1.082008
C33	C34	1.384295
C35	H51	1.089870
C35	H53	1.086267
C35	H52	1.089747

Solvation input


CPCM Dielectric	-0.04412255Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.38576087	Eh
Nuclear Repulsion	4201.51302668	Eh
Electronic Energy	-6500.89878756	Eh
One Electron Energy	-11518.07563984	Eh
Two Electron Energy	5017.17685229	Eh
Potential Energy	-4591.10745356	Eh
Kinetic Energy	2291.72169269	Eh
Virial Ratio	2.00334424
Dispersion correction	-0.031520027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78106	-3.35218	-2.57112
y	-32.88963	32.01366	-0.87597
z	-14.09727	13.67241	-0.42486
μ [Debye]			6.98809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38576087	Eh
Final Single Point Energy	-2299.4172809
CPCM Dielectric	-0.04412255	Eh
Nuclear Repulsion	4201.51302668	Eh
Dispersion correction	-0.031520027	Eh

Report data

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