Phenothrin_RR_CONF39_gas

Title:	Phenothrin_RR_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461591
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF39_gas
O	0.646005	-2.087382	-1.460503
O	0.158137	-2.750862	0.618322
O	2.807662	2.197879	0.402948
C	-2.797794	-2.608899	-0.381451
C	-2.461957	-1.341501	0.342307
C	-1.556795	-1.833555	-0.777640
C	-3.915740	-2.622626	-1.397816
C	-2.692941	-3.911171	0.376130
C	-3.229711	-0.095315	0.181133
C	-0.190805	-2.281677	-0.431886
C	-3.393747	0.871947	1.088832
C	-4.247042	2.068017	0.783240
C	-2.776434	0.885305	2.454206
C	2.020765	-2.377633	-1.227333
C	2.658835	-1.408171	-0.270609
C	2.424965	-0.045530	-0.416150
C	3.486759	-1.862969	0.744349
C	2.988830	0.851033	0.480530
C	4.080170	-0.955696	1.609312
C	3.827388	0.399221	1.492248
C	1.683295	2.734165	-0.152482
C	1.853083	3.861361	-0.944083
C	0.409618	2.233334	0.092816
C	0.745948	4.488788	-1.493539
C	-0.686903	2.859770	-0.478544
C	-0.527692	3.987835	-1.270359
H	-2.037600	-1.507908	1.326026
H	-1.627898	-1.301279	-1.719527
H	-4.884380	-2.708153	-0.902286
H	-3.806986	-3.479756	-2.064286
H	-3.941835	-1.731518	-2.023654
H	-2.471991	-4.738778	-0.300760
H	-3.647858	-4.127153	0.858748
H	-1.925240	-3.894713	1.144686
H	-3.720830	0.040971	-0.777514
H	-5.095299	2.128209	1.470039
H	-4.643036	2.042496	-0.231566
H	-3.686819	2.999163	0.904897
H	-2.144126	1.768589	2.576216
H	-2.163666	0.013160	2.668912
H	-3.546598	0.947888	3.226570
H	2.483530	-2.307461	-2.212697
H	2.146250	-3.402256	-0.869673
H	1.789706	0.309880	-1.217754
H	3.652803	-2.924766	0.872692
H	4.725902	-1.309244	2.402115
H	4.268287	1.110486	2.178024
H	2.850948	4.240840	-1.120530
H	0.266249	1.358626	0.714736
H	0.884446	5.368730	-2.107797
H	-1.671169	2.447639	-0.301240
H	-1.389823	4.471501	-1.709374

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	1.340170
O1	C14	1.424282
O2	C10	1.202012
O3	C18	1.361189
O3	C21	1.363930
C4	C5	1.497635
C4	C8	1.510244
C4	C6	1.515982
C4	C7	1.510956
C5	C9	1.472550
C5	H27	1.084192
C5	C6	1.521748
C6	H28	1.084216
C6	C10	1.478610
C7	H30	1.091184
C7	H31	1.089233
C7	H29	1.091388
C8	H33	1.091529
C8	H32	1.091757
C8	H34	1.086423
C9	C11	1.336571
C9	H35	1.085714
C11	C13	1.498499
C11	C12	1.500694
C12	H38	1.093473
C12	H37	1.089630
C12	H36	1.093095
C13	H39	1.093110
C13	H40	1.087299
C13	H41	1.092527
C14	C15	1.504098
C14	H43	1.092483
C14	H42	1.090879
C15	C17	1.386521
C15	C16	1.390204
C16	H44	1.082792
C16	C18	1.387733
C17	H45	1.082338
C17	C19	1.386882
C18	C20	1.389564
C19	H46	1.081898
C19	C20	1.383258
C20	H47	1.081933
C21	C23	1.390416
C21	C22	1.387815
C22	H48	1.082069
C22	C24	1.386115
C23	C25	1.386085
C23	H49	1.082799
C24	H50	1.082032
C24	C26	1.386695
C25	C26	1.387390
C25	H51	1.081697
C26	H52	1.081636

Total SCF energy

	Value	Units
Total Energy	-1117.84749008	Eh
Nuclear Repulsion	2325.97944828	Eh
Electronic Energy	-3443.82693835	Eh
One Electron Energy	-6140.61291735	Eh
Two Electron Energy	2696.78597900	Eh
Potential Energy	-2230.70298646	Eh
Kinetic Energy	1112.85549638	Eh
Virial Ratio	2.00448575
Dispersion correction	-0.026945441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.51267	26.93324	-0.57942
y	-3.98841	4.03208	0.04367
z	2.56289	-3.01075	-0.44785
μ [Debye]			1.86474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84749008	Eh
Final Single Point Energy	-1117.87443552
Nuclear Repulsion	2325.97944828	Eh
Dispersion correction	-0.026945441	Eh

Report data

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