Indoxacarb_CONF301_gas

Title:	Indoxacarb_CONF301_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346735
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_CONF301_gas
Cl	-5.861753	-4.426544	1.552086
F	2.029592	7.175101	-1.455863
F	1.661247	8.431770	0.253833
F	0.113794	7.134606	-0.496937
O	1.498883	-3.175165	1.681652
O	-0.152976	-4.354543	-1.229412
O	1.913502	-4.801847	-0.497343
O	3.229728	0.191934	0.257855
O	0.604081	-0.600679	-2.130896
O	-0.598956	1.284422	-1.933185
O	1.873570	6.319061	0.592830
N	0.080620	-1.197082	0.449193
N	1.428352	-1.127234	0.491850
N	1.244561	0.926931	-0.630785
C	0.396077	-3.567917	0.921014
C	-0.577316	-4.468184	1.715910
C	-0.428663	-2.345393	0.622443
C	-1.935289	-3.919612	1.362578
C	-1.834448	-2.666625	0.762351
C	0.836329	-4.304936	-0.348291
C	2.274293	-2.191059	1.066364
C	-3.173470	-4.476904	1.615856
C	-2.964481	-1.940006	0.420812
C	-4.301727	-3.750985	1.256086
C	-4.209331	-2.493701	0.666691
C	2.059084	0.001287	0.044516
C	0.087444	-5.086185	-2.428406
C	1.411971	2.309065	-0.323335
C	0.307139	0.579669	-1.592933
C	0.424392	2.973002	0.388921
C	2.553434	2.982702	-0.730352
C	0.563822	4.320019	0.676823
C	2.705090	4.327467	-0.433443
C	1.704109	4.984491	0.259045
C	-0.374532	-1.160715	-2.992699
C	1.423045	7.242407	-0.269976
H	-0.466574	-5.531080	1.496264
H	-0.375057	-4.336860	2.782129
H	2.904693	-1.760069	1.842181
H	2.916929	-2.600587	0.281134
H	-3.273492	-5.447051	2.084156
H	-2.876663	-0.962246	-0.035183
H	-5.109967	-1.957224	0.403059
H	0.324072	-6.129181	-2.218924
H	-0.833815	-5.030253	-3.000660
H	0.905376	-4.650425	-3.002240
H	-0.456036	2.436295	0.713179
H	3.324755	2.459075	-1.275857
H	-0.200116	4.843346	1.234994
H	3.598935	4.856397	-0.733868
H	-0.605609	-0.498995	-3.826559
H	0.056580	-2.083441	-3.371028
H	-1.294086	-1.390641	-2.452700

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	1.725595
F2	C36	1.333701
F3	C36	1.321250
F4	C36	1.333143
O5	C21	1.395817
O5	C15	1.396068
O6	C27	1.425022
O6	C20	1.325730
O7	C20	1.195591
O8	C26	1.205100
O9	C29	1.330714
O9	C35	1.419165
O10	C29	1.197270
O11	C36	1.341631
O11	C34	1.386076
N12	C17	1.268071
N12	N13	1.350215
N13	C21	1.475604
N13	C26	1.368024
N14	C29	1.387472
N14	C28	1.425779
N14	C26	1.405808
C15	C20	1.532369
C15	C17	1.504628
C15	C16	1.545909
C16	C18	1.506607
C16	H38	1.093150
C16	H37	1.090989
C17	C19	1.448791
C18	C22	1.381237
C18	C19	1.392989
C19	C23	1.386217
C21	H39	1.088599
C21	H40	1.094203
C22	H41	1.081894
C22	C24	1.389013
C23	H42	1.082432
C23	C25	1.384444
C24	C25	1.391649
C25	H43	1.080951
C27	H45	1.085966
C27	H46	1.090039
C27	H44	1.089824
C28	C31	1.386502
C28	C30	1.386879
C30	C32	1.384479
C30	H47	1.080903
C31	C33	1.385477
C31	H48	1.080138
C32	C34	1.384311
C32	H49	1.081216
C33	H50	1.081194
C33	C34	1.383179
C35	H52	1.086468
C35	H51	1.089308
C35	H53	1.090892

Total SCF energy

	Value	Units
Total Energy	-2299.35562582	Eh
Nuclear Repulsion	4182.99581441	Eh
Electronic Energy	-6482.35144023	Eh
One Electron Energy	-11479.54297398	Eh
Two Electron Energy	4997.19153375	Eh
Potential Energy	-4591.14710356	Eh
Kinetic Energy	2291.79147774	Eh
Virial Ratio	2.00330054
Dispersion correction	-0.032198040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.13957	-4.12384	-0.98427
y	-41.12856	38.76414	-2.36442
z	-9.02339	8.57982	-0.44357
μ [Debye]			6.60673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35562582	Eh
Final Single Point Energy	-2299.38782386
Nuclear Repulsion	4182.99581441	Eh
Dispersion correction	-0.032198040	Eh

Report data

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