Indoxacarb_CONF228_water

Title:	Indoxacarb_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346663
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_CONF228_water
Cl	-5.865784	-4.136538	1.226815
F	1.367170	8.316649	0.430795
F	0.330153	6.735056	1.454714
F	0.094928	6.960374	-0.660999
O	1.526587	-3.010746	1.788248
O	-0.001140	-4.361686	-1.088690
O	1.911118	-4.974399	-0.099434
O	3.400231	0.161465	0.037824
O	0.770786	-0.729340	-2.276318
O	-0.501336	1.112557	-2.086745
O	2.071314	6.306373	0.129105
N	0.204845	-1.116055	0.336216
N	1.554544	-1.057552	0.449105
N	1.417843	0.872344	-0.869599
C	0.427729	-3.450041	1.033410
C	-0.617241	-4.223936	1.871486
C	-0.335138	-2.241561	0.567643
C	-1.928892	-3.697140	1.352883
C	-1.753708	-2.522244	0.624574
C	0.884046	-4.347797	-0.118983
C	2.352692	-2.121284	1.086800
C	-3.196550	-4.209962	1.554013
C	-2.828413	-1.828209	0.090252
C	-4.266830	-3.514274	1.006281
C	-4.101778	-2.336648	0.282373
C	2.210217	-0.018854	-0.122354
C	0.265052	-5.192150	-2.227510
C	1.576367	2.259571	-0.618176
C	0.453804	0.447403	-1.771022
C	1.766370	3.143428	-1.672327
C	1.555388	2.724872	0.689443
C	1.900086	4.498393	-1.420809
C	1.724743	4.074751	0.950497
C	1.878752	4.946656	-0.112057
C	-0.221346	-1.386776	-3.068279
C	0.976703	7.056870	0.333276
H	-0.523673	-5.307038	1.793155
H	-0.490064	-3.959832	2.924349
H	3.017297	-1.673553	1.822429
H	2.953957	-2.624070	0.323625
H	-3.352338	-5.121285	2.115848
H	-2.679627	-0.918824	-0.478252
H	-4.960266	-1.826076	-0.131414
H	1.180730	-4.883393	-2.729105
H	0.337137	-6.239642	-1.938184
H	-0.579844	-5.058427	-2.894943
H	1.813096	2.783001	-2.691405
H	1.401892	2.039744	1.513694
H	2.046771	5.192257	-2.237653
H	1.735122	4.430180	1.971650
H	-1.131692	-1.562590	-2.495372
H	-0.455565	-0.812250	-3.963397
H	0.214606	-2.337648	-3.358939

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	1.729885
F2	C36	1.322504
F3	C36	1.333872
F4	C36	1.332449
O5	C15	1.403656
O5	C21	1.402006
O6	C27	1.434378
O6	C20	1.313042
O7	C20	1.203283
O8	C26	1.214210
O9	C29	1.319290
O9	C35	1.429598
O10	C29	1.205986
O11	C36	1.342797
O11	C34	1.394299
N12	C17	1.269608
N12	N13	1.355675
N13	C21	1.474863
N13	C26	1.354757
N14	C26	1.407290
N14	C29	1.386546
N14	C28	1.418711
C15	C20	1.530425
C15	C16	1.547012
C15	C17	1.503106
C16	H38	1.092907
C16	H37	1.089954
C16	C18	1.505620
C17	C19	1.447192
C18	C22	1.382171
C18	C19	1.393379
C19	C23	1.386425
C21	H40	1.093960
C21	H39	1.087802
C22	H41	1.081868
C22	C24	1.389061
C23	C25	1.384514
C23	H42	1.082735
C24	C25	1.392152
C25	H43	1.081159
C27	H45	1.089103
C27	H46	1.084988
C27	H44	1.088758
C28	C30	1.388718
C28	C31	1.388097
C30	H47	1.081948
C30	C32	1.384583
C31	H48	1.082752
C31	C33	1.385281
C32	C34	1.383556
C32	H49	1.081757
C33	H50	1.081291
C33	C34	1.383097
C35	H53	1.085677
C35	H52	1.089117
C35	H51	1.089891

Solvation input


CPCM Dielectric	-0.05734248Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.37927575	Eh
Nuclear Repulsion	4202.91934231	Eh
Electronic Energy	-6502.29861806	Eh
One Electron Energy	-11519.52627803	Eh
Two Electron Energy	5017.22765997	Eh
Potential Energy	-4591.06523804	Eh
Kinetic Energy	2291.68596229	Eh
Virial Ratio	2.00335705
Dispersion correction	-0.032785979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.80166	-8.23743	-1.43577
y	-40.94856	37.74171	-3.20685
z	-12.67068	11.88604	-0.78465
μ [Debye]			9.15082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37927575	Eh
Final Single Point Energy	-2299.41206173
CPCM Dielectric	-0.05734248	Eh
Nuclear Repulsion	4202.91934231	Eh
Dispersion correction	-0.032785979	Eh

Report data

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