Indoxacarb_CONF330_water

Title:	Indoxacarb_CONF330_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346652
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_water
Cl	-5.447701	-2.004477	2.888044
F	-0.967778	4.979899	-0.703283
F	-2.644915	4.635518	-2.009163
F	-0.634799	4.520420	-2.768234
O	0.906973	-3.458597	-0.953521
O	-1.632892	-1.096053	-1.603913
O	0.118657	-1.780919	-2.811441
O	4.301356	-1.505003	-0.374859
O	5.014162	0.274655	1.548393
O	4.125925	2.247504	0.962481
O	-1.457668	2.934943	-1.436929
N	1.102362	-1.354209	0.984928
N	2.132113	-1.798187	0.184120
N	3.094095	0.303822	0.389280
C	-0.221478	-2.709268	-0.602590
C	-1.470547	-3.543255	-0.236595
C	-0.016059	-1.844163	0.624772
C	-2.146431	-2.701545	0.809227
C	-1.281248	-1.734942	1.320271
C	-0.540959	-1.799428	-1.806796
C	2.061013	-3.192885	-0.191475
C	-3.438585	-2.804600	1.288639
C	-1.677583	-0.861643	2.322695
C	-3.830845	-1.916355	2.281465
C	-2.972215	-0.952666	2.803896
C	3.258392	-1.053059	0.045446
C	-2.181375	-0.366799	-2.709533
C	1.953293	1.023710	-0.080200
C	4.115546	1.040071	0.967880
C	1.097310	1.635525	0.826572
C	1.693376	1.076778	-1.438618
C	-0.029005	2.295337	0.374178
C	0.564447	1.738809	-1.901769
C	-0.283793	2.332449	-0.988032
C	6.118958	0.932401	2.177002
C	-1.414419	4.246146	-1.721516
H	-2.110119	-3.775589	-1.087781
H	-1.142954	-4.491588	0.196556
H	2.056611	-3.792155	0.724487
H	2.923078	-3.460964	-0.794378
H	-4.124094	-3.546001	0.900362
H	-1.003173	-0.111723	2.714734
H	-3.315827	-0.275988	3.573862
H	-1.467166	0.338970	-3.126481
H	-2.511454	-1.052822	-3.488952
H	-3.037977	0.169822	-2.314294
H	1.293793	1.574921	1.888192
H	2.365150	0.604899	-2.144292
H	-0.713705	2.749345	1.077788
H	0.353298	1.775612	-2.961897
H	5.783993	1.574398	2.990584
H	6.742040	0.138712	2.577397
H	6.694002	1.515343	1.458866

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	1.729141
F2	C36	1.332171
F3	C36	1.322298
F4	C36	1.333661
O5	C15	1.399303
O5	C21	1.408235
O6	C20	1.314616
O6	C27	1.433541
O7	C20	1.201976
O8	C26	1.211893
O9	C29	1.315434
O9	C35	1.431207
O10	C29	1.207490
O11	C34	1.393732
O11	C36	1.342428
N12	N13	1.377968
N12	C17	1.273041
N13	C21	1.446136
N13	C26	1.357553
N14	C26	1.409376
N14	C28	1.428313
N14	C29	1.385714
C15	C17	1.515593
C15	C16	1.545853
C15	C20	1.542721
C16	C18	1.503010
C16	H38	1.092828
C16	H37	1.089747
C17	C19	1.447878
C18	C22	1.382070
C18	C19	1.394284
C19	C23	1.387295
C21	H40	1.085594
C21	H39	1.094591
C22	H41	1.081830
C22	C24	1.388723
C23	H42	1.082083
C23	C25	1.384165
C24	C25	1.392435
C25	H43	1.081115
C27	H44	1.087221
C27	H46	1.085331
C27	H45	1.089529
C28	C30	1.388978
C28	C31	1.384078
C30	C32	1.381520
C30	H47	1.081349
C31	H48	1.082555
C31	C33	1.388263
C32	H49	1.081667
C32	C34	1.386330
C33	H50	1.081577
C33	C34	1.380882
C35	H51	1.089164
C35	H53	1.089136
C35	H52	1.085583

Solvation input


CPCM Dielectric	-0.05928498Eh
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	-2299.37422819	Eh
Nuclear Repulsion	4412.83342282	Eh
Electronic Energy	-6712.20765100	Eh
One Electron Energy	-11939.86190179	Eh
Two Electron Energy	5227.65425079	Eh
Potential Energy	-4591.06259913	Eh
Kinetic Energy	2291.68837094	Eh
Virial Ratio	2.00335380
Dispersion correction	-0.035715655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.73882	-21.79818	-2.05936
y	-19.88448	18.35983	-1.52465
z	3.24497	-1.91018	1.33479
μ [Debye]			7.34363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37422819	Eh
Final Single Point Energy	-2299.40994384
CPCM Dielectric	-0.05928498	Eh
Nuclear Repulsion	4412.83342282	Eh
Dispersion correction	-0.035715655	Eh

Report data

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