Allethrin_CONF317_gas

Title:	Allethrin_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453279
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_CONF317_gas
O	0.053807	-0.161657	0.700335
O	-0.386076	-0.610843	2.843883
O	4.184564	1.924034	0.818662
C	-2.707257	1.292217	0.912626
C	-2.731724	0.083696	0.019570
C	-2.190264	-0.037279	1.426519
C	-1.751233	2.411758	0.575623
C	-3.990299	1.789109	1.534219
C	-3.975726	-0.621345	-0.344010
C	-0.769172	-0.299260	1.748695
C	-4.356322	-0.989731	-1.569541
C	1.444547	-0.373971	0.936000
C	-5.647934	-1.720262	-1.786728
C	-3.575811	-0.729085	-2.822302
C	2.156288	0.814565	1.572767
C	2.113315	-0.561924	-0.400210
C	3.174057	0.241846	-0.549122
C	3.313296	1.114118	0.635064
C	1.618899	-1.595698	-1.345011
C	4.139298	0.291900	-1.682733
C	5.184238	-0.787708	-1.667750
C	5.296072	-1.773025	-0.788416
H	-1.968649	0.099262	-0.749403
H	-2.840696	-0.513311	2.152513
H	-0.868432	2.072215	0.038356
H	-2.253988	3.147039	-0.054950
H	-1.420111	2.928252	1.479302
H	-3.777342	2.379666	2.426776
H	-4.532993	2.425851	0.833549
H	-4.659787	0.982651	1.829239
H	-4.639649	-0.871369	0.478583
H	1.567594	-1.278149	1.541188
H	-6.303276	-1.167737	-2.464836
H	-5.474631	-2.695750	-2.248375
H	-6.190538	-1.883333	-0.856396
H	-4.166608	-0.134445	-3.523412
H	-2.641477	-0.198081	-2.655203
H	-3.340922	-1.665946	-3.333504
H	2.509103	0.615607	2.584246
H	1.504162	1.689158	1.629063
H	1.609933	-2.577873	-0.866770
H	2.238162	-1.666316	-2.236312
H	0.591518	-1.388044	-1.648644
H	3.605928	0.249829	-2.638073
H	4.645697	1.261345	-1.672901
H	5.910495	-0.722034	-2.471886
H	6.092409	-2.499996	-0.866445
H	4.610881	-1.893033	0.040786

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	C10	1.339883
O1	C12	1.426455
O2	C10	1.201367
O3	C18	1.203653
C4	C6	1.516221
C4	C8	1.509793
C4	C5	1.502887
C4	C7	1.510273
C5	C6	1.512389
C5	H23	1.083441
C5	C9	1.475403
C6	C10	1.480518
C6	H24	1.084774
C7	H25	1.087788
C7	H26	1.091340
C7	H27	1.092265
C8	H29	1.091282
C8	H28	1.091222
C8	H30	1.088864
C9	C11	1.335098
C9	H31	1.086262
C11	C13	1.499702
C11	C14	1.498848
C12	C16	1.505999
C12	C15	1.524685
C12	H32	1.094957
C13	H35	1.089279
C13	H33	1.092972
C13	H34	1.093036
C14	H37	1.087597
C14	H38	1.092799
C14	H36	1.092791
C15	H39	1.089565
C15	H40	1.092406
C15	C18	1.519107
C16	C17	1.339177
C16	C19	1.485188
C17	C18	1.477343
C17	C20	1.489721
C19	H41	1.092457
C19	H42	1.087608
C19	H43	1.091249
C20	H44	1.094956
C20	H45	1.093783
C20	C21	1.502557
C21	H46	1.085540
C21	C22	1.325362
C22	H48	1.082342
C22	H47	1.081077

Total SCF energy

	Value	Units
Total Energy	-965.40362322	Eh
Nuclear Repulsion	1813.24553934	Eh
Electronic Energy	-2778.64916256	Eh
One Electron Energy	-4912.21629722	Eh
Two Electron Energy	2133.56713466	Eh
Potential Energy	-1926.44514358	Eh
Kinetic Energy	961.04152036	Eh
Virial Ratio	2.00453893
Dispersion correction	-0.023429027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06346	17.81646	-1.24700
y	-2.89538	2.29792	-0.59746
z	-13.44156	12.04531	-1.39625
μ [Debye]			4.99480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40362322	Eh
Final Single Point Energy	-965.42705225
Nuclear Repulsion	1813.24553934	Eh
Dispersion correction	-0.023429027	Eh

Report data

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