Indoxacarb_CONF142_gas

Title:	Indoxacarb_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346761
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_CONF142_gas
Cl	-5.949953	-4.444280	1.168745
F	1.310206	8.297206	0.946736
F	2.251451	7.539712	-0.830064
F	2.825563	6.774383	1.092276
O	1.318222	-2.897055	1.894577
O	-0.010021	-4.417955	-1.025118
O	2.008956	-4.673368	-0.093586
O	3.077909	0.385640	0.278560
O	0.836204	-0.797560	-2.285425
O	-0.500238	1.001569	-2.442104
O	0.790090	6.316262	0.320337
N	-0.022183	-1.115478	0.314699
N	1.313168	-0.992727	0.480885
N	1.168934	0.905778	-0.887201
C	0.312146	-3.405662	1.071459
C	-0.708801	-4.264189	1.852672
C	-0.514953	-2.255617	0.567322
C	-2.040896	-3.804762	1.318279
C	-1.916466	-2.617767	0.600111
C	0.898388	-4.231384	-0.077456
C	2.121598	-1.938547	1.273348
C	-3.282120	-4.381001	1.506589
C	-3.024621	-1.978351	0.067129
C	-4.387459	-3.742421	0.958910
C	-4.271313	-2.552670	0.246378
C	1.947677	0.107161	-0.027835
C	0.366681	-5.232744	-2.131174
C	1.104773	2.297798	-0.598373
C	0.396166	0.404849	-1.917723
C	0.037738	2.796935	0.132844
C	2.105202	3.149409	-1.029399
C	-0.024341	4.144295	0.430774
C	2.052262	4.505298	-0.741868
C	0.981374	4.992531	-0.008616
C	0.045775	-1.488577	-3.238620
C	1.789182	7.205549	0.377681
H	-0.546313	-5.337947	1.747755
H	-0.616604	-4.026934	2.915680
H	2.626421	-1.391917	2.068550
H	2.878118	-2.389842	0.624990
H	-3.401801	-5.300809	2.063498
H	-2.916619	-1.054194	-0.486015
H	-5.155016	-2.084896	-0.164325
H	1.225682	-4.816712	-2.657601
H	0.608852	-6.247246	-1.814826
H	-0.494795	-5.254018	-2.792050
H	-0.741196	2.126799	0.470491
H	2.937351	2.754848	-1.595212
H	-0.850610	4.545709	1.001603
H	2.841395	5.143859	-1.109534
H	0.579135	-2.410677	-3.453696
H	-0.941047	-1.727255	-2.839784
H	-0.071516	-0.916400	-4.158285

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	1.725695
F2	C36	1.320968
F3	C36	1.335667
F4	C36	1.330652
O5	C21	1.396451
O5	C15	1.395849
O6	C27	1.424481
O6	C20	1.325926
O7	C20	1.195396
O8	C26	1.203683
O9	C29	1.332151
O9	C35	1.418049
O10	C29	1.197744
O11	C34	1.377339
O11	C36	1.338770
N12	C17	1.267501
N12	N13	1.351239
N13	C26	1.367900
N13	C21	1.475172
N14	C29	1.382055
N14	C28	1.423116
N14	C26	1.408098
C15	C17	1.503612
C15	C16	1.545864
C15	C20	1.531503
C16	H38	1.093058
C16	H37	1.091039
C16	C18	1.507026
C17	C19	1.447918
C18	C22	1.381358
C18	C19	1.392912
C19	C23	1.385976
C21	H39	1.089035
C21	H40	1.093781
C22	H41	1.081905
C22	C24	1.389068
C23	H42	1.082450
C23	C25	1.384274
C24	C25	1.391653
C25	H43	1.080935
C27	H45	1.089925
C27	H44	1.089996
C27	H46	1.085979
C28	C31	1.382709
C28	C30	1.386499
C30	C32	1.381302
C30	H47	1.081585
C31	C33	1.387051
C31	H48	1.080877
C32	H49	1.081526
C32	C34	1.387094
C33	H50	1.079662
C33	C34	1.386310
C35	H53	1.089462
C35	H52	1.090805
C35	H51	1.086738

Total SCF energy

	Value	Units
Total Energy	-2299.35431945	Eh
Nuclear Repulsion	4184.43745548	Eh
Electronic Energy	-6483.79177493	Eh
One Electron Energy	-11482.32972974	Eh
Two Electron Energy	4998.53795481	Eh
Potential Energy	-4591.16042582	Eh
Kinetic Energy	2291.80610637	Eh
Virial Ratio	2.00329357
Dispersion correction	-0.032244835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48582	-1.45907	-0.97326
y	-41.64554	39.40817	-2.23738
z	-12.44264	11.99591	-0.44674
μ [Debye]			6.30482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35431945	Eh
Final Single Point Energy	-2299.38656428
Nuclear Repulsion	4184.43745548	Eh
Dispersion correction	-0.032244835	Eh

Report data

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