Indoxacarb_CONF330_octanol

Title:	Indoxacarb_CONF330_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346681
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_CONF330_octanol
Cl	-5.381392	-2.181702	3.053212
F	-0.820964	5.114807	-0.919767
F	-2.555864	4.721618	-2.136328
F	-0.578322	4.452783	-2.944782
O	0.877316	-3.451283	-0.986465
O	-1.738414	-1.179221	-1.631838
O	0.102116	-1.695181	-2.789032
O	4.292937	-1.486846	-0.353194
O	4.966996	0.246191	1.610053
O	4.150512	2.246186	1.018385
O	-1.413567	3.035588	-1.446059
N	1.070664	-1.316304	0.909791
N	2.090421	-1.740394	0.088463
N	3.090592	0.334286	0.385468
C	-0.255042	-2.721048	-0.624976
C	-1.479551	-3.576481	-0.232359
C	-0.041628	-1.842776	0.592487
C	-2.143632	-2.755927	0.838564
C	-1.288844	-1.767940	1.325504
C	-0.593839	-1.801359	-1.817051
C	2.047090	-3.142417	-0.272534
C	-3.412990	-2.901622	1.366292
C	-1.673033	-0.916960	2.351284
C	-3.794203	-2.034969	2.382144
C	-2.945048	-1.050373	2.880233
C	3.244647	-1.018450	0.024075
C	-2.258003	-0.393046	-2.708906
C	1.969895	1.077478	-0.089377
C	4.109057	1.042057	1.009783
C	1.144717	1.741083	0.809811
C	1.689588	1.098963	-1.444937
C	0.033324	2.422924	0.352764
C	0.567512	1.769824	-1.910600
C	-0.247767	2.419541	-1.004579
C	6.065193	0.866437	2.281319
C	-1.330887	4.309571	-1.852401
H	-2.136871	-3.816394	-1.068066
H	-1.124418	-4.522337	0.185470
H	2.097472	-3.734307	0.648696
H	2.894984	-3.387421	-0.905492
H	-4.089909	-3.662200	0.999835
H	-1.004867	-0.152950	2.727014
H	-3.278029	-0.391852	3.670750
H	-1.590588	0.426661	-2.968446
H	-2.433715	-1.010760	-3.590364
H	-3.203396	0.007090	-2.353552
H	1.353967	1.705272	1.870466
H	2.337195	0.591925	-2.148782
H	-0.624935	2.923726	1.050499
H	0.339173	1.770085	-2.967863
H	5.722505	1.506485	3.094246
H	6.656230	0.051872	2.690223
H	6.679356	1.445587	1.592083

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	1.729460
F2	C36	1.333504
F3	C36	1.323241
F4	C36	1.334226
O5	C21	1.404801
O5	C15	1.395046
O6	C20	1.315831
O6	C27	1.431125
O7	C20	1.200156
O8	C26	1.208569
O9	C29	1.315213
O9	C35	1.428755
O10	C29	1.204873
O11	C34	1.390506
O11	C36	1.339770
N12	N13	1.376349
N12	C17	1.270845
N13	C21	1.448401
N13	C26	1.362933
N14	C26	1.408628
N14	C29	1.388517
N14	C28	1.426104
C15	C20	1.543261
C15	C16	1.544453
C15	C17	1.516286
C16	C18	1.503725
C16	H38	1.093318
C16	H37	1.089970
C17	C19	1.448607
C18	C22	1.382387
C18	C19	1.394235
C19	C23	1.387081
C21	H40	1.086088
C21	H39	1.096146
C22	H41	1.082122
C22	C24	1.388656
C23	H42	1.082280
C23	C25	1.384055
C24	C25	1.392331
C25	H43	1.081408
C27	H45	1.090602
C27	H44	1.088450
C27	H46	1.086349
C28	C30	1.389183
C28	C31	1.384405
C30	C32	1.381663
C30	H47	1.081692
C31	H48	1.082534
C31	C33	1.387786
C32	C34	1.386147
C32	H49	1.082101
C33	C34	1.381190
C33	H50	1.081639
C35	H51	1.089930
C35	H53	1.089797
C35	H52	1.086298

Solvation input


CPCM Dielectric	-0.04725082Eh
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	-2299.38231234	Eh
Nuclear Repulsion	4394.77648532	Eh
Electronic Energy	-6694.15879765	Eh
One Electron Energy	-11903.79099195	Eh
Two Electron Energy	5209.63219429	Eh
Potential Energy	-4591.09415649	Eh
Kinetic Energy	2291.71184415	Eh
Virial Ratio	2.00334705
Dispersion correction	-0.035093247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.08374	-20.89335	-1.80961
y	-19.95079	18.44261	-1.50818
z	3.90708	-2.68755	1.21954
μ [Debye]			6.74251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38231234	Eh
Final Single Point Energy	-2299.41740559
CPCM Dielectric	-0.04725082	Eh
Nuclear Repulsion	4394.77648532	Eh
Dispersion correction	-0.035093247	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License