Allethrin_RS_CONF157_gas

Title:	Allethrin_RS_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453632
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_CONF157_gas
O	-0.146427	0.763852	0.368523
O	1.215854	1.048558	-1.378995
O	-3.645498	-1.605867	-1.421515
C	3.513948	1.181047	0.709122
C	3.331350	-0.265465	0.407029
C	2.121050	0.590184	0.795540
C	3.884058	2.157219	-0.380652
C	4.135512	1.527213	2.043144
C	3.489085	-0.826513	-0.957225
C	1.066247	0.838244	-0.205480
C	2.913087	-1.947724	-1.390022
C	-1.273927	0.911995	-0.492569
C	1.976879	-2.767297	-0.556347
C	3.149234	-2.462051	-2.776721
C	-1.578319	-0.332584	-1.320537
C	-2.482517	1.102702	0.385897
C	-3.447305	0.213584	0.119402
C	-2.997469	-0.713675	-0.938366
C	-2.514507	2.194717	1.391207
C	-4.786677	0.092814	0.760358
C	-4.776920	-0.538773	2.123884
C	-3.713287	-0.947793	2.801273
H	3.626988	-0.941265	1.205562
H	1.742013	0.433994	1.798898
H	3.559743	3.164151	-0.112833
H	4.969723	2.183039	-0.493431
H	3.448216	1.918659	-1.345710
H	3.865442	0.810251	2.819705
H	5.224257	1.534513	1.967040
H	3.818787	2.515907	2.379605
H	4.137843	-0.285827	-1.638131
H	-1.127965	1.789766	-1.130661
H	1.801648	-2.346126	0.431641
H	2.356172	-3.783820	-0.425785
H	1.007611	-2.864775	-1.052971
H	3.555189	-3.476538	-2.759382
H	3.840693	-1.831859	-3.334148
H	2.212917	-2.509122	-3.338177
H	-0.903013	-1.155799	-1.077835
H	-1.495290	-0.162507	-2.393656
H	-2.300866	3.158450	0.923383
H	-3.476045	2.259556	1.895712
H	-1.748573	2.039150	2.152842
H	-5.437757	-0.497506	0.109116
H	-5.261503	1.076981	0.834337
H	-5.758823	-0.660685	2.570467
H	-3.817375	-1.395977	3.779695
H	-2.707158	-0.861231	2.411421

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	1.343723
O1	C12	1.426423
O2	C10	1.201562
O3	C18	1.203902
C4	C5	1.488959
C4	C6	1.515504
C4	C7	1.509139
C4	C8	1.511882
C5	C6	1.532287
C5	C9	1.483524
C5	H23	1.087089
C6	H24	1.083878
C6	C10	1.475190
C7	H25	1.091247
C7	H26	1.091812
C7	H27	1.085452
C8	H28	1.090880
C8	H29	1.091426
C8	H30	1.091346
C9	C11	1.332742
C9	H31	1.084832
C11	C13	1.497731
C11	C14	1.497742
C12	C16	1.506241
C12	H32	1.094965
C12	C15	1.525504
C13	H34	1.092808
C13	H33	1.088215
C13	H35	1.093443
C14	H36	1.092833
C14	H38	1.092766
C14	H37	1.089028
C15	H40	1.089681
C15	C18	1.518312
C15	H39	1.092074
C16	C19	1.484644
C16	C17	1.338793
C17	C20	1.489741
C17	C18	1.476833
C19	H41	1.092375
C19	H43	1.091304
C19	H42	1.087789
C20	H45	1.095225
C20	H44	1.093846
C20	C21	1.502731
C21	H46	1.085556
C21	C22	1.325695
C22	H47	1.081209
C22	H48	1.082485

Total SCF energy

	Value	Units
Total Energy	-965.40255817	Eh
Nuclear Repulsion	1845.49830399	Eh
Electronic Energy	-2810.90086217	Eh
One Electron Energy	-4977.28403312	Eh
Two Electron Energy	2166.38317095	Eh
Potential Energy	-1926.45210292	Eh
Kinetic Energy	961.04954474	Eh
Virial Ratio	2.00452944
Dispersion correction	-0.024227892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.30662	-13.72798	0.57864
y	-0.17616	1.06330	0.88714
z	5.95509	-4.84602	1.10908
μ [Debye]			3.89808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40255817	Eh
Final Single Point Energy	-965.42678607
Nuclear Repulsion	1845.49830399	Eh
Dispersion correction	-0.024227892	Eh

Report data

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