Indoxacarb_CONF356_gas

Title:	Indoxacarb_CONF356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346729
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_CONF356_gas
Cl	-4.242709	-4.315078	4.336039
F	2.580543	7.187141	-0.964959
F	0.463664	7.252226	-0.628156
F	1.310752	8.256261	-2.335118
O	1.324001	-3.566566	-0.663896
O	-2.101472	-4.148288	-1.393446
O	-0.272376	-4.755760	-2.528795
O	2.583106	0.049322	-1.891115
O	1.723646	-0.200633	1.661620
O	0.386673	1.597299	1.784084
O	1.235624	6.108063	-2.372285
N	-0.028691	-1.271744	-0.072955
N	1.054743	-1.245569	-0.870798
N	1.355308	0.985819	-0.197578
C	-0.027795	-3.713960	-0.362267
C	-0.286859	-4.657342	0.836471
C	-0.570395	-2.398295	0.143979
C	-1.435960	-3.995716	1.554604
C	-1.575614	-2.667333	1.157160
C	-0.795142	-4.258747	-1.575089
C	1.544286	-2.464898	-1.502342
C	-2.251366	-4.520258	2.537555
C	-2.507689	-1.833082	1.749906
C	-3.200930	-3.684089	3.113056
C	-3.332171	-2.352404	2.735078
C	1.744799	-0.067152	-1.034189
C	-2.945963	-4.696095	-2.402119
C	1.330725	2.302547	-0.745078
C	1.068304	0.838256	1.159160
C	2.517487	2.943001	-1.067695
C	0.116042	2.938524	-0.952961
C	2.493010	4.220038	-1.602921
C	0.085263	4.222741	-1.470699
C	1.275956	4.850566	-1.791495
C	1.353973	-0.602024	2.972911
C	1.395566	7.176973	-1.578005
H	-0.485494	-5.689295	0.543376
H	0.606296	-4.665451	1.467234
H	2.615928	-2.374256	-1.656567
H	1.063811	-2.597491	-2.477183
H	-2.159935	-5.548567	2.861359
H	-2.596246	-0.798314	1.446789
H	-4.078585	-1.730745	3.209194
H	-2.779605	-5.766492	-2.521900
H	-3.962938	-4.520204	-2.065021
H	-2.787562	-4.205961	-3.362327
H	3.461776	2.443079	-0.909464
H	-0.805525	2.432002	-0.703532
H	3.414884	4.712474	-1.878912
H	-0.857432	4.725274	-1.638786
H	1.974450	-1.463084	3.205438
H	1.537008	0.186785	3.701765
H	0.303008	-0.891555	3.015956

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	1.726018
F2	C36	1.334204
F3	C36	1.332786
F4	C36	1.321089
O5	C21	1.401852
O5	C15	1.392859
O6	C20	1.323516
O6	C27	1.425019
O7	C20	1.195768
O8	C26	1.204428
O9	C35	1.420302
O9	C29	1.327113
O10	C29	1.196368
O11	C36	1.341280
O11	C34	1.385728
N12	C17	1.268708
N12	N13	1.345759
N13	C26	1.375333
N13	C21	1.457828
N14	C28	1.426230
N14	C29	1.394591
N14	C26	1.400132
C15	C17	1.510521
C15	C16	1.547274
C15	C20	1.535106
C16	C18	1.507945
C16	H37	1.091003
C16	H38	1.093459
C17	C19	1.452371
C18	C22	1.380661
C18	C19	1.393580
C19	C23	1.384228
C21	H40	1.094875
C21	H39	1.086470
C22	H41	1.081956
C22	C24	1.389983
C23	H42	1.081881
C23	C25	1.385651
C24	C25	1.390495
C25	H43	1.080916
C27	H44	1.089850
C27	H45	1.085731
C27	H46	1.089643
C28	C30	1.386603
C28	C31	1.386772
C30	H47	1.080111
C30	C32	1.384879
C31	C33	1.384996
C31	H48	1.080771
C32	H49	1.080979
C32	C34	1.383599
C33	H50	1.081419
C33	C34	1.383772
C35	H53	1.090967
C35	H52	1.089472
C35	H51	1.086501

Total SCF energy

	Value	Units
Total Energy	-2299.35677184	Eh
Nuclear Repulsion	4157.35488029	Eh
Electronic Energy	-6456.71165213	Eh
One Electron Energy	-11428.46664480	Eh
Two Electron Energy	4971.75499267	Eh
Potential Energy	-4591.15380186	Eh
Kinetic Energy	2291.79703002	Eh
Virial Ratio	2.00329861
Dispersion correction	-0.031200567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22403	2.09748	-1.12654
y	-39.54436	37.43536	-2.10901
z	-0.19972	0.70018	0.50046
μ [Debye]			6.20921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35677184	Eh
Final Single Point Energy	-2299.38797241
Nuclear Repulsion	4157.35488029	Eh
Dispersion correction	-0.031200567	Eh

Report data

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