Indoxacarb_CONF364_gas

Title:	Indoxacarb_CONF364_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346726
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_CONF364_gas
Cl	-3.753947	-4.670451	4.669157
F	2.000661	6.143768	-3.579362
F	0.691840	7.784244	-3.094348
F	-0.118369	5.828582	-3.489271
O	1.169930	-3.438168	-0.862276
O	-2.360269	-3.525733	-1.232280
O	-0.755293	-4.066379	-2.692253
O	2.526880	0.251297	-1.754986
O	2.216159	-0.342864	1.835115
O	1.086659	1.528110	2.355661
O	0.983233	6.263696	-1.603729
N	0.147958	-1.183473	0.283329
N	1.106856	-1.100274	-0.657799
N	1.609748	1.037080	0.189254
C	-0.148139	-3.518415	-0.418577
C	-0.375379	-4.659484	0.599497
C	-0.470261	-2.286390	0.391976
C	-1.327427	-4.050053	1.596577
C	-1.356156	-2.661516	1.480346
C	-1.105016	-3.727027	-1.600263
C	1.422680	-2.232133	-1.525869
C	-2.059585	-4.686258	2.579166
C	-2.094789	-1.883856	2.356275
C	-2.816679	-3.901482	3.440431
C	-2.835505	-2.514436	3.343076
C	1.820940	0.063914	-0.797785
C	-3.365971	-3.751891	-2.216849
C	1.456999	2.382139	-0.256390
C	1.572906	0.784003	1.553800
C	0.185732	2.917820	-0.386778
C	2.572479	3.139730	-0.574018
C	0.023777	4.211860	-0.852004
C	2.419735	4.434568	-1.041687
C	1.144521	4.954030	-1.181244
C	2.078810	-0.832548	3.160693
C	0.892033	6.489970	-2.923251
H	-0.744479	-5.580539	0.145944
H	0.581270	-4.893113	1.074535
H	2.483144	-2.204409	-1.762382
H	0.857940	-2.155073	-2.460284
H	-2.048234	-5.762788	2.687176
H	-2.100043	-0.805328	2.269848
H	-3.431164	-1.935754	4.035006
H	-4.312631	-3.545940	-1.726898
H	-3.241657	-3.086365	-3.070586
H	-3.352540	-4.782849	-2.569812
H	-0.676124	2.319396	-0.125218
H	3.559618	2.713518	-0.464437
H	-0.962945	4.643533	-0.947616
H	3.284846	5.035353	-1.285611
H	1.035356	-1.041690	3.399796
H	2.647358	-1.757777	3.195599
H	2.478574	-0.131474	3.892815

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	1.726138
F2	C36	1.333939
F3	C36	1.320794
F4	C36	1.333688
O5	C21	1.399557
O5	C15	1.393059
O6	C20	1.323477
O6	C27	1.425468
O7	C20	1.195788
O8	C26	1.204034
O9	C29	1.327683
O9	C35	1.419793
O10	C29	1.197127
O11	C34	1.385544
O11	C36	1.341885
N12	C17	1.269025
N12	N13	1.346154
N13	C26	1.372897
N13	C21	1.460957
N14	C29	1.388305
N14	C28	1.425172
N14	C26	1.402106
C15	C17	1.509518
C15	C20	1.534769
C15	C16	1.546011
C16	H37	1.091003
C16	C18	1.507306
C16	H38	1.093353
C17	C19	1.452611
C18	C22	1.380686
C18	C19	1.393689
C19	C23	1.384769
C21	H40	1.094532
C21	H39	1.086872
C22	H41	1.081994
C22	C24	1.389547
C23	H42	1.081998
C23	C25	1.385665
C24	C25	1.390586
C25	H43	1.080948
C27	H44	1.085649
C27	H46	1.089788
C27	H45	1.089608
C28	C30	1.385668
C28	C31	1.385326
C30	C32	1.384631
C30	H47	1.081351
C31	C33	1.385154
C31	H48	1.080790
C32	H49	1.081251
C32	C34	1.383937
C33	C34	1.384011
C33	H50	1.081138
C35	H51	1.090737
C35	H53	1.089642
C35	H52	1.086515

Total SCF energy

	Value	Units
Total Energy	-2299.35723460	Eh
Nuclear Repulsion	4163.69614508	Eh
Electronic Energy	-6463.05337968	Eh
One Electron Energy	-11441.16452763	Eh
Two Electron Energy	4978.11114795	Eh
Potential Energy	-4591.16224545	Eh
Kinetic Energy	2291.80501085	Eh
Virial Ratio	2.00329532
Dispersion correction	-0.030839336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98930	-0.06278	-1.05207
y	-33.18660	31.29442	-1.89218
z	9.13090	-8.36131	0.76959
μ [Debye]			5.84033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.3572346	Eh
Final Single Point Energy	-2299.38807394
Nuclear Repulsion	4163.69614508	Eh
Dispersion correction	-0.030839336	Eh

Report data

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