Indoxacarb_CONF441_water

Title:	Indoxacarb_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346650
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_CONF441_water
Cl	-5.441532	-2.002276	2.956353
F	-2.434762	4.773134	-1.818153
F	-0.448152	4.594548	-2.628682
F	-0.712317	5.010505	-0.544536
O	0.824210	-3.514433	-1.023781
O	-1.825568	-1.298938	-1.689040
O	0.097533	-1.680103	-2.758572
O	4.298647	-1.710248	-0.316636
O	4.159546	2.078395	0.902314
O	5.126792	0.167896	1.561383
O	-1.309373	3.009713	-1.320339
N	1.069052	-1.422921	0.916376
N	2.089503	-1.891761	0.121456
N	3.156237	0.157770	0.389298
C	-0.301292	-2.777332	-0.638371
C	-1.529248	-3.612671	-0.218142
C	-0.060725	-1.897907	0.573634
C	-2.189064	-2.743435	0.816883
C	-1.313027	-1.766207	1.288543
C	-0.641328	-1.851593	-1.825446
C	1.981409	-3.284834	-0.256760
C	-3.470578	-2.833976	1.326122
C	-1.684843	-0.874360	2.283662
C	-3.839261	-1.926462	2.310835
C	-2.967999	-0.955180	2.796551
C	3.259793	-1.204184	0.048503
C	-2.310724	-0.474350	-2.755545
C	2.037013	0.931340	-0.049438
C	4.242973	0.766745	1.000727
C	1.757167	1.015343	-1.402214
C	1.218145	1.559910	0.880611
C	0.646414	1.726682	-1.837574
C	0.116202	2.275651	0.456119
C	-0.157363	2.346072	-0.901499
C	5.163797	2.845059	1.573890
C	-1.215210	4.324648	-1.571599
H	-2.183309	-3.885251	-1.045305
H	-1.177828	-4.538975	0.243550
H	1.959145	-3.886846	0.657446
H	2.835870	-3.574548	-0.860229
H	-4.165619	-3.582141	0.969091
H	-1.000124	-0.118941	2.646349
H	-3.292394	-0.265281	3.563191
H	-3.326625	-0.206204	-2.480395
H	-1.711136	0.429379	-2.859418
H	-2.322406	-1.020314	-3.698800
H	2.398977	0.527977	-2.125012
H	1.425868	1.471326	1.938119
H	0.415677	1.783525	-2.892783
H	-0.538216	2.746592	1.177143
H	6.153602	2.640868	1.168037
H	4.907868	3.884418	1.393155
H	5.156634	2.652352	2.645876

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	1.729079
F2	C36	1.322587
F3	C36	1.333660
F4	C36	1.333477
O5	C21	1.407177
O5	C15	1.399505
O6	C20	1.313948
O6	C27	1.432744
O7	C20	1.202518
O8	C26	1.211877
O9	C29	1.317980
O9	C35	1.430842
O10	C29	1.205857
O11	C34	1.393906
O11	C36	1.342033
N12	N13	1.375874
N12	C17	1.272588
N13	C26	1.359288
N13	C21	1.447544
N14	C29	1.387693
N14	C26	1.407758
N14	C28	1.429532
C15	C16	1.543457
C15	C20	1.543297
C15	C17	1.516647
C16	H38	1.093021
C16	H37	1.089171
C16	C18	1.504063
C17	C19	1.447999
C18	C22	1.381955
C18	C19	1.394589
C19	C23	1.387047
C21	H40	1.085455
C21	H39	1.094846
C22	H41	1.081806
C22	C24	1.388945
C23	C25	1.384224
C23	H42	1.082146
C24	C25	1.392267
C25	H43	1.081170
C27	H45	1.089505
C27	H44	1.086124
C27	H46	1.089928
C28	C31	1.389473
C28	C30	1.383970
C30	C32	1.388997
C30	H47	1.082535
C31	C33	1.380854
C31	H48	1.081351
C32	C34	1.380557
C32	H49	1.081636
C33	C34	1.386695
C33	H50	1.081630
C35	H53	1.089193
C35	H51	1.089093
C35	H52	1.085556

Solvation input


CPCM Dielectric	-0.06283440Eh
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	-2299.37398718	Eh
Nuclear Repulsion	4404.87654651	Eh
Electronic Energy	-6704.25053369	Eh
One Electron Energy	-11923.63074824	Eh
Two Electron Energy	5219.38021455	Eh
Potential Energy	-4591.05102725	Eh
Kinetic Energy	2291.67704007	Eh
Virial Ratio	2.00335865
Dispersion correction	-0.035251653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.03957	-19.12521	-3.08563
y	-15.44020	15.89389	0.45369
z	0.94194	-0.26685	0.67510
μ [Debye]			8.11098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37398718	Eh
Final Single Point Energy	-2299.40923883
CPCM Dielectric	-0.0628344	Eh
Nuclear Repulsion	4404.87654651	Eh
Dispersion correction	-0.035251653	Eh

Report data

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