Indoxacarb_CONF276_octanol

Title:	Indoxacarb_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346686
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_CONF276_octanol
Cl	-3.884012	-4.716775	4.559951
F	2.900107	6.889771	-2.123926
F	1.268131	8.098117	-2.838321
F	1.655508	6.167532	-3.711211
O	1.235006	-3.397079	-0.791967
O	-2.224533	-3.888090	-1.330496
O	-0.480373	-4.547374	-2.564673
O	2.350778	0.349799	-1.761809
O	1.736105	-0.197173	1.826649
O	0.340851	1.531558	2.139113
O	0.786131	6.362302	-1.670587
N	-0.091176	-1.191368	0.128808
N	0.934874	-1.076001	-0.744088
N	1.226791	1.100341	0.079463
C	-0.086339	-3.598327	-0.385438
C	-0.231812	-4.652559	0.736513
C	-0.599869	-2.343977	0.279994
C	-1.327531	-4.081295	1.596797
C	-1.525256	-2.726015	1.333919
C	-0.943022	-4.054413	-1.571999
C	1.364033	-2.217471	-1.541545
C	-2.047342	-4.713826	2.591770
C	-2.424717	-1.971225	2.068895
C	-2.960013	-3.952929	3.311933
C	-3.154978	-2.597977	3.066462
C	1.575354	0.122626	-0.859789
C	-3.155754	-4.369713	-2.306018
C	1.134826	2.443847	-0.375037
C	1.024201	0.839261	1.431786
C	1.895044	3.437355	0.226492
C	0.278875	2.757809	-1.421460
C	1.793314	4.748884	-0.207889
C	0.194612	4.061145	-1.881516
C	0.947127	5.043101	-1.262725
C	1.464607	-0.711627	3.130528
C	1.643567	6.858481	-2.570735
H	-0.441637	-5.657151	0.367350
H	0.705756	-4.698450	1.297352
H	2.414902	-2.104499	-1.793599
H	0.781209	-2.253342	-2.467733
H	-1.901825	-5.763857	2.809868
H	-2.569182	-0.917922	1.866021
H	-3.874390	-2.037645	3.647844
H	-3.029271	-3.855935	-3.258387
H	-3.053202	-5.444640	-2.451313
H	-4.141654	-4.152014	-1.906065
H	2.572610	3.195374	1.035145
H	-0.331278	1.989642	-1.879156
H	2.365811	5.526549	0.279677
H	-0.476517	4.310591	-2.692607
H	1.761087	-0.004458	3.905066
H	0.410219	-0.963279	3.249585
H	2.060537	-1.615341	3.222638

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	1.730544
F2	C36	1.333983
F3	C36	1.322593
F4	C36	1.333506
O5	C21	1.403563
O5	C15	1.397039
O6	C20	1.314632
O6	C27	1.432053
O7	C20	1.201023
O8	C26	1.211004
O9	C29	1.317922
O9	C35	1.427752
O10	C29	1.202728
O11	C36	1.338528
O11	C34	1.390166
N12	C17	1.268910
N12	N13	1.352049
N13	C26	1.363931
N13	C21	1.457075
N14	C29	1.392115
N14	C28	1.421280
N14	C26	1.399863
C15	C17	1.509936
C15	C20	1.532921
C15	C16	1.546396
C16	H37	1.090648
C16	C18	1.505666
C16	H38	1.093472
C17	C19	1.453634
C18	C22	1.381374
C18	C19	1.394627
C19	C23	1.385254
C21	H40	1.094895
C21	H39	1.086563
C22	H41	1.082269
C22	C24	1.389449
C23	H42	1.082347
C23	C25	1.386088
C24	C25	1.390742
C25	H43	1.081448
C27	H44	1.089483
C27	H46	1.085981
C27	H45	1.089539
C28	C30	1.388102
C28	C31	1.387885
C30	H47	1.082391
C30	C32	1.385332
C31	C33	1.384715
C31	H48	1.082522
C32	H49	1.081775
C32	C34	1.383935
C33	H50	1.081899
C33	C34	1.383264
C35	H52	1.090522
C35	H51	1.089907
C35	H53	1.086423

Solvation input


CPCM Dielectric	-0.04674740Eh
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	-2299.38793980	Eh
Nuclear Repulsion	4156.92508047	Eh
Electronic Energy	-6456.31302027	Eh
One Electron Energy	-11427.81030676	Eh
Two Electron Energy	4971.49728649	Eh
Potential Energy	-4591.10071607	Eh
Kinetic Energy	2291.71277627	Eh
Virial Ratio	2.00334909
Dispersion correction	-0.031286009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.29382	4.71979	-1.57404
y	-36.10593	33.43210	-2.67383
z	6.91932	-5.87273	1.04660
μ [Debye]			8.32311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.3879398	Eh
Final Single Point Energy	-2299.41922581
CPCM Dielectric	-0.0467474	Eh
Nuclear Repulsion	4156.92508047	Eh
Dispersion correction	-0.031286009	Eh

Report data

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