Allethrin_CONF62_gas

Title:	Allethrin_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453292
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_CONF62_gas
O	0.389419	0.524167	-0.135509
O	-0.767533	0.342283	1.777754
O	4.710718	2.022822	-0.785265
C	-2.592667	-1.473514	-0.023674
C	-3.228767	-0.131073	0.172822
C	-1.796561	-0.211144	-0.308820
C	-2.293333	-2.310792	1.195545
C	-2.969035	-2.303272	-1.227816
C	-4.263739	0.404518	-0.732682
C	-0.706279	0.240922	0.580075
C	-5.454826	0.893570	-0.381233
C	1.562726	0.977494	0.541315
C	-6.398418	1.429907	-1.415943
C	-5.965321	0.964608	1.025658
C	2.322434	1.963732	-0.335741
C	2.528791	-0.161111	0.772890
C	3.753393	0.124418	0.310577
C	3.750496	1.449922	-0.339845
C	2.088067	-1.393871	1.475565
C	4.998066	-0.700678	0.350370
C	5.154615	-1.477518	-0.925656
C	6.045963	-1.201345	-1.866408
H	-3.313578	0.163654	1.213090
H	-1.627050	-0.007380	-1.360531
H	-1.435545	-2.964197	1.019949
H	-2.085344	-1.714908	2.080390
H	-3.149438	-2.950405	1.417523
H	-2.189902	-3.035922	-1.445162
H	-3.895925	-2.847931	-1.040250
H	-3.116671	-1.706864	-2.126877
H	-4.016784	0.406516	-1.790463
H	1.279772	1.420943	1.499780
H	-6.630728	2.480959	-1.226738
H	-5.990298	1.355108	-2.423116
H	-7.350233	0.893225	-1.398190
H	-5.282118	0.547088	1.760933
H	-6.170710	1.998698	1.311747
H	-6.910938	0.425694	1.115366
H	2.274520	2.993280	0.019013
H	1.937466	1.953663	-1.357637
H	1.578517	-1.152347	2.409101
H	2.920862	-2.059264	1.695557
H	1.374141	-1.952031	0.865359
H	5.857668	-0.041820	0.488163
H	4.976185	-1.383008	1.203786
H	4.455524	-2.295389	-1.072947
H	6.103430	-1.779869	-2.778223
H	6.741821	-0.378300	-1.764415

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	1.428372
O1	C10	1.338971
O2	C10	1.203520
O3	C18	1.203594
C4	C7	1.509016
C4	C5	1.498460
C4	C8	1.510003
C4	C6	1.519431
C5	H23	1.084534
C5	C6	1.513144
C5	C9	1.475792
C6	H24	1.084597
C6	C10	1.477570
C7	H26	1.086871
C7	H25	1.092507
C7	H27	1.091465
C8	H28	1.091359
C8	H30	1.088949
C8	H29	1.091311
C9	C11	1.334682
C9	H31	1.086228
C11	C14	1.498330
C11	C13	1.499549
C12	C16	1.511069
C12	H32	1.093328
C12	C15	1.522842
C13	H34	1.089291
C13	H33	1.092921
C13	H35	1.092838
C14	H36	1.087069
C14	H37	1.092416
C14	H38	1.092093
C15	H39	1.090007
C15	C18	1.517689
C15	H40	1.092050
C16	C17	1.339743
C16	C19	1.485829
C17	C18	1.476488
C17	C20	1.493847
C19	H42	1.088435
C19	H41	1.090626
C19	H43	1.092513
C20	H45	1.092873
C20	C21	1.502075
C20	H44	1.091786
C21	C22	1.325061
C21	H46	1.085972
C22	H48	1.082601
C22	H47	1.081388

Total SCF energy

	Value	Units
Total Energy	-965.40645525	Eh
Nuclear Repulsion	1774.70163228	Eh
Electronic Energy	-2740.10808753	Eh
One Electron Energy	-4835.41986327	Eh
Two Electron Energy	2095.31177573	Eh
Potential Energy	-1926.45445794	Eh
Kinetic Energy	961.04800268	Eh
Virial Ratio	2.00453510
Dispersion correction	-0.022248173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.44945	21.15574	-1.29371
y	-10.82755	9.94420	-0.88335
z	-1.43900	1.49964	0.06065
μ [Debye]			3.98477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40645525	Eh
Final Single Point Energy	-965.42870343
Nuclear Repulsion	1774.70163228	Eh
Dispersion correction	-0.022248173	Eh

Report data

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