Indoxacarb_CONF371_gas

Title:	Indoxacarb_CONF371_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346724
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_CONF371_gas
Cl	-3.750122	-4.348630	4.798964
F	0.896817	5.805874	-3.805150
F	0.674057	7.798329	-3.009111
F	-0.806833	6.291384	-2.600704
O	1.095527	-3.515091	-0.877531
O	-2.443051	-3.381866	-1.129428
O	-0.924737	-4.032030	-2.637072
O	2.616392	0.066384	-1.916901
O	2.490322	-0.427678	1.654301
O	1.478806	1.488249	2.238715
O	1.201071	6.226694	-1.642428
N	0.254824	-1.181418	0.258485
N	1.175644	-1.171934	-0.723653
N	1.815439	0.958546	0.040718
C	-0.209472	-3.504059	-0.390258
C	-0.474711	-4.613036	0.653645
C	-0.424159	-2.242682	0.410653
C	-1.356666	-3.930100	1.667157
C	-1.296492	-2.544373	1.531865
C	-1.216207	-3.663896	-1.537253
C	1.401127	-2.340525	-1.573770
C	-2.104555	-4.503739	2.675976
C	-1.959509	-1.708284	2.414249
C	-2.788603	-3.659427	3.542103
C	-2.717248	-2.275546	3.426098
C	1.939374	-0.051222	-0.927732
C	-3.494223	-3.551888	-2.077378
C	1.652039	2.300333	-0.411026
C	1.873100	0.721305	1.408220
C	2.677455	2.941328	-1.091101
C	0.461147	2.965433	-0.157575
C	2.504516	4.242718	-1.532192
C	0.292833	4.275609	-0.572601
C	1.317665	4.899080	-1.263378
C	2.442584	-0.892209	2.995359
C	0.501822	6.514475	-2.748689
H	-0.912175	-5.517058	0.227573
H	0.480200	-4.896347	1.104693
H	2.455143	-2.381744	-1.836174
H	0.818765	-2.248743	-2.495693
H	-2.162043	-5.577119	2.799207
H	-1.895969	-0.633164	2.311526
H	-3.257499	-1.650026	4.122725
H	-3.546371	-4.580178	-2.434418
H	-4.410805	-3.300408	-1.552675
H	-3.366811	-2.888675	-2.932409
H	3.606434	2.425500	-1.283141
H	-0.333483	2.462259	0.374164
H	3.297827	4.752131	-2.061870
H	-0.622915	4.803768	-0.347374
H	2.934913	-0.200864	3.678567
H	1.414425	-1.047129	3.324515
H	2.968843	-1.842732	2.998731

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	1.726041
F2	C36	1.332008
F3	C36	1.321274
F4	C36	1.335757
O5	C21	1.399195
O5	C15	1.393047
O6	C20	1.323257
O6	C27	1.425650
O7	C20	1.195859
O8	C26	1.204425
O9	C29	1.327283
O9	C35	1.420037
O10	C29	1.197244
O11	C36	1.339993
O11	C34	1.385580
N12	C17	1.269037
N12	N13	1.346326
N13	C26	1.371469
N13	C21	1.462582
N14	C29	1.389126
N14	C28	1.425189
N14	C26	1.404595
C15	C20	1.534490
C15	C16	1.545935
C15	C17	1.509510
C16	H37	1.090948
C16	C18	1.507134
C16	H38	1.093419
C17	C19	1.452274
C18	C22	1.380621
C18	C19	1.393615
C19	C23	1.384644
C21	H40	1.094309
C21	H39	1.086970
C22	H41	1.081959
C22	C24	1.389590
C23	H42	1.081884
C23	C25	1.385566
C24	C25	1.390567
C25	H43	1.080942
C27	H45	1.085669
C27	H44	1.089760
C27	H46	1.089570
C28	C31	1.387379
C28	C30	1.387391
C30	H47	1.079796
C30	C32	1.384949
C31	H48	1.080448
C31	C33	1.384607
C32	H49	1.081389
C32	C34	1.382638
C33	H50	1.080867
C33	C34	1.384258
C35	H52	1.090621
C35	H51	1.089550
C35	H53	1.086487

Total SCF energy

	Value	Units
Total Energy	-2299.35742089	Eh
Nuclear Repulsion	4165.45622355	Eh
Electronic Energy	-6464.81364444	Eh
One Electron Energy	-11444.66887107	Eh
Two Electron Energy	4979.85522664	Eh
Potential Energy	-4591.16289074	Eh
Kinetic Energy	2291.80546985	Eh
Virial Ratio	2.00329520
Dispersion correction	-0.030607908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.02843	-3.02859	-1.00016
y	-33.53044	31.60577	-1.92467
z	7.84786	-7.04474	0.80312
μ [Debye]			5.87902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35742089	Eh
Final Single Point Energy	-2299.3880288
Nuclear Repulsion	4165.45622355	Eh
Dispersion correction	-0.030607908	Eh

Report data

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