Indoxacarb_CONF276_gas

Title:	Indoxacarb_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346740
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_CONF276_gas
Cl	-4.040683	-4.583839	4.496744
F	2.707996	6.961886	-2.118473
F	1.001526	8.124141	-2.727044
F	1.449814	6.256407	-3.704023
O	1.248200	-3.458606	-0.720799
O	-2.226296	-3.893246	-1.315015
O	-0.482531	-4.400136	-2.620989
O	2.464155	0.250483	-1.754726
O	1.844817	-0.254108	1.804966
O	0.483773	1.499031	2.147123
O	0.635835	6.311985	-1.633619
N	-0.026213	-1.205253	0.130988
N	1.001755	-1.123110	-0.734023
N	1.339277	1.061052	0.069703
C	-0.091502	-3.608855	-0.368338
C	-0.313420	-4.663178	0.741833
C	-0.572258	-2.338894	0.291954
C	-1.396240	-4.048593	1.592071
C	-1.517342	-2.683375	1.339838
C	-0.936092	-4.005773	-1.587083
C	1.461589	-2.295738	-1.472441
C	-2.166014	-4.651090	2.567092
C	-2.380971	-1.890232	2.076717
C	-3.051148	-3.855075	3.284430
C	-3.159064	-2.487712	3.055358
C	1.680763	0.067567	-0.860128
C	-3.144154	-4.312567	-2.320650
C	1.203048	2.395052	-0.395960
C	1.139465	0.805320	1.426305
C	1.909872	3.424047	0.209489
C	0.343488	2.678515	-1.447013
C	1.741562	4.731152	-0.212817
C	0.191342	3.979971	-1.894848
C	0.881325	4.999402	-1.263486
C	1.564284	-0.765892	3.099986
C	1.442668	6.893450	-2.533050
H	-0.562496	-5.653941	0.359072
H	0.613291	-4.760246	1.313993
H	2.531455	-2.204788	-1.641015
H	0.960272	-2.344847	-2.444059
H	-2.087398	-5.709239	2.778828
H	-2.452613	-0.826979	1.888980
H	-3.852479	-1.898473	3.638843
H	-3.028968	-3.727809	-3.232786
H	-3.015978	-5.367951	-2.560388
H	-4.133900	-4.150674	-1.904569
H	2.591593	3.211372	1.021447
H	-0.223298	1.883779	-1.913761
H	2.269626	5.534447	0.281833
H	-0.488997	4.202911	-2.705161
H	1.782884	-0.034765	3.877843
H	0.522097	-1.076778	3.185829
H	2.209510	-1.631283	3.223481

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	1.726262
F2	C36	1.333271
F3	C36	1.321681
F4	C36	1.333061
O5	C21	1.400986
O5	C15	1.393415
O6	C20	1.323371
O6	C27	1.424639
O7	C20	1.195910
O8	C26	1.203107
O9	C29	1.327891
O9	C35	1.420457
O10	C29	1.196138
O11	C36	1.340917
O11	C34	1.385690
N12	C17	1.268549
N12	N13	1.345998
N13	C26	1.376469
N13	C21	1.460056
N14	C29	1.394881
N14	C28	1.419492
N14	C26	1.402929
C15	C17	1.509938
C15	C20	1.534997
C15	C16	1.547037
C16	H37	1.090943
C16	C18	1.507686
C16	H38	1.093427
C17	C19	1.452554
C18	C22	1.380659
C18	C19	1.393595
C19	C23	1.384890
C21	H40	1.094428
C21	H39	1.086877
C22	H41	1.081985
C22	C24	1.389847
C23	H42	1.082074
C23	C25	1.385695
C24	C25	1.390612
C25	H43	1.080963
C27	H44	1.089588
C27	H46	1.085785
C27	H45	1.089834
C28	C30	1.387443
C28	C31	1.387050
C30	H47	1.081319
C30	C32	1.383905
C31	C33	1.384735
C31	H48	1.081991
C32	H49	1.081117
C32	C34	1.384150
C33	H50	1.081282
C33	C34	1.383450
C35	H51	1.089676
C35	H52	1.090950
C35	H53	1.086494

Total SCF energy

	Value	Units
Total Energy	-2299.35650757	Eh
Nuclear Repulsion	4159.01444167	Eh
Electronic Energy	-6458.37094924	Eh
One Electron Energy	-11431.62783270	Eh
Two Electron Energy	4973.25688346	Eh
Potential Energy	-4591.13661114	Eh
Kinetic Energy	2291.78010356	Eh
Virial Ratio	2.00330590
Dispersion correction	-0.031269561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.85375	3.68143	-1.17232
y	-36.67069	34.58361	-2.08708
z	6.82377	-6.07267	0.75110
μ [Debye]			6.37703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35650757	Eh
Final Single Point Energy	-2299.38777714
Nuclear Repulsion	4159.01444167	Eh
Dispersion correction	-0.031269561	Eh

Report data

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