Allethrin_RS_CONF123_gas

Title:	Allethrin_RS_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453624
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF123_gas
O	-0.292202	0.669305	0.196237
O	1.100206	0.657037	-1.547096
O	-4.072831	-1.383979	-1.518171
C	3.336430	1.047262	0.602397
C	3.190048	-0.439110	0.501004
C	1.951601	0.437950	0.693551
C	3.762086	1.861928	-0.593870
C	3.880049	1.589418	1.904310
C	3.451027	-1.195196	-0.736790
C	0.926280	0.596504	-0.357771
C	4.127909	-2.343937	-0.824455
C	-1.399034	0.841840	-0.686504
C	4.745102	-3.081813	0.325713
C	4.328132	-3.006895	-2.155303
C	-1.836235	-0.434810	-1.396686
C	-2.584762	1.253480	0.146556
C	-3.661486	0.498495	-0.105909
C	-3.313892	-0.562491	-1.071306
C	-2.478441	2.403750	1.078911
C	-5.035143	0.619222	0.474924
C	-5.113378	0.010941	1.843630
C	-5.467285	0.665091	2.941285
H	3.441729	-0.970348	1.412051
H	1.529596	0.405384	1.691304
H	3.411997	2.891235	-0.496805
H	4.851948	1.887314	-0.642408
H	3.396011	1.478940	-1.540607
H	3.534982	2.610092	2.078972
H	3.573931	0.985227	2.759438
H	4.971209	1.605828	1.885723
H	3.061751	-0.776868	-1.656158
H	-1.161225	1.631747	-1.407007
H	4.332643	-4.091198	0.400856
H	4.608199	-2.597336	1.289987
H	5.820941	-3.198613	0.170533
H	3.858509	-2.450727	-2.965476
H	3.911980	-4.017620	-2.157708
H	5.391383	-3.108292	-2.388303
H	-1.306215	-1.308383	-1.011113
H	-1.669059	-0.410521	-2.472796
H	-2.042440	3.271412	0.579445
H	-3.443783	2.689286	1.490609
H	-1.820896	2.157808	1.914312
H	-5.735350	0.106487	-0.190453
H	-5.344195	1.666288	0.515811
H	-4.855316	-1.041423	1.908703
H	-5.509530	0.175998	3.904618
H	-5.736493	1.714762	2.918948

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.426211
O1	C10	1.340494
O2	C10	1.203498
O3	C18	1.204375
C4	C6	1.515692
C4	C8	1.511434
C4	C5	1.497000
C4	C7	1.508615
C5	C6	1.529725
C5	C9	1.473740
C5	H23	1.084234
C6	H24	1.083817
C6	C10	1.477058
C7	H25	1.091539
C7	H26	1.091238
C7	H27	1.084897
C8	H29	1.090871
C8	H30	1.091442
C8	H28	1.091491
C9	H31	1.082484
C9	C11	1.336211
C11	C14	1.500253
C11	C13	1.499425
C12	H32	1.095277
C12	C16	1.506449
C12	C15	1.524906
C13	H34	1.087789
C13	H35	1.093230
C13	H33	1.092990
C14	H38	1.093194
C14	H36	1.089151
C14	H37	1.093048
C15	H40	1.089289
C15	C18	1.518435
C15	H39	1.092116
C16	C19	1.484490
C16	C17	1.339058
C17	C20	1.496287
C17	C18	1.475976
C19	H41	1.091971
C19	H42	1.087617
C19	H43	1.091214
C20	H44	1.093578
C20	C21	1.499828
C20	H45	1.092489
C21	H46	1.085495
C21	C22	1.325899
C22	H48	1.083873
C22	H47	1.081206

Total SCF energy

	Value	Units
Total Energy	-965.40489524	Eh
Nuclear Repulsion	1781.61105079	Eh
Electronic Energy	-2747.01594603	Eh
One Electron Energy	-4849.35417868	Eh
Two Electron Energy	2102.33823264	Eh
Potential Energy	-1926.44280709	Eh
Kinetic Energy	961.03791185	Eh
Virial Ratio	2.00454403
Dispersion correction	-0.021788119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.49937	-18.53881	0.96056
y	0.45374	0.45775	0.91149
z	8.00642	-6.84014	1.16628
μ [Debye]			4.48517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40489524	Eh
Final Single Point Energy	-965.42668336
Nuclear Repulsion	1781.61105079	Eh
Dispersion correction	-0.021788119	Eh

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