Empenthrin-EZ_CONF112_octanol

Title:	Empenthrin-EZ_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459131
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF112_octanol
O	-0.751969	-0.987435	-0.152715
O	-0.170896	0.433036	1.477895
C	1.748346	1.499903	-0.769946
C	2.525706	0.691942	0.211762
C	1.273870	0.098886	-0.400600
C	0.990750	2.713960	-0.289692
C	2.271546	1.646035	-2.178405
C	3.858234	0.122289	-0.121621
C	0.072297	-0.105889	0.424796
C	4.304000	-1.078286	0.257097
C	3.498225	-2.040745	1.073059
C	5.672875	-1.555922	-0.120398
C	-2.036516	-1.211349	0.456658
C	-3.023039	-0.166121	-0.011992
C	-2.434715	-2.558069	0.058476
C	-3.333394	-0.170578	-1.477468
C	-3.527834	0.678740	0.888943
C	-4.488983	1.797333	0.644422
C	-2.796549	-3.658030	-0.258072
C	-3.797031	3.157842	0.699098
H	2.400095	1.003066	1.246805
H	1.422834	-0.648995	-1.171380
H	1.601947	3.606380	-0.435983
H	0.068357	2.855874	-0.856265
H	0.733664	2.670417	0.765965
H	1.454873	1.868516	-2.868064
H	2.987000	2.468991	-2.240614
H	2.769035	0.745123	-2.538029
H	4.522833	0.758139	-0.700921
H	4.027760	-2.297574	1.994550
H	2.518208	-1.657432	1.351308
H	3.351815	-2.980077	0.532934
H	6.271913	-1.777673	0.766795
H	5.617391	-2.485028	-0.694182
H	6.215166	-0.823469	-0.718653
H	-1.946695	-1.180777	1.545983
H	-3.898554	0.706488	-1.784414
H	-2.420942	-0.193068	-2.075936
H	-3.915165	-1.051369	-1.758497
H	-3.195305	0.578446	1.919180
H	-5.265246	1.762693	1.413818
H	-5.001134	1.684451	-0.311852
H	-3.113207	-4.639063	-0.535353
H	-4.517268	3.967707	0.575169
H	-3.289295	3.310196	1.652929
H	-3.050400	3.249918	-0.091279

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	C13	1.439282
O1	C9	1.337930
O2	C9	1.207725
C3	C7	1.509586
C3	C6	1.509480
C3	C4	1.490248
C3	C5	1.524596
C4	C8	1.487037
C4	H21	1.088067
C4	C5	1.514528
C5	H22	1.084259
C5	C9	1.472070
C6	H25	1.087383
C6	H23	1.091502
C6	H24	1.091766
C7	H27	1.092246
C7	H28	1.090168
C7	H26	1.091825
C8	H29	1.087008
C8	C10	1.335483
C10	C11	1.497129
C10	C12	1.498151
C11	H30	1.093396
C11	H31	1.088478
C11	H32	1.093396
C12	H34	1.093410
C12	H35	1.090172
C12	H33	1.093221
C13	H36	1.093449
C13	C14	1.511741
C13	C15	1.459714
C14	C16	1.497985
C14	C17	1.334276
C15	C19	1.200434
C16	H39	1.092350
C16	H38	1.091439
C16	H37	1.087597
C17	C18	1.494941
C17	H40	1.087209
C18	C20	1.527341
C18	H41	1.093506
C18	H42	1.090642
C19	H43	1.067512
C20	H45	1.091238
C20	H46	1.091161
C20	H44	1.090863

Solvation input


CPCM Dielectric	-0.02006576Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.01115437	Eh
Nuclear Repulsion	1562.33726107	Eh
Electronic Energy	-2414.34841544	Eh
One Electron Energy	-4258.29695455	Eh
Two Electron Energy	1843.94853911	Eh
Potential Energy	-1699.98429684	Eh
Kinetic Energy	847.97314247	Eh
Virial Ratio	2.00476196
Dispersion correction	-0.021141458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.85647	-5.81963	0.03684
y	10.68773	-10.75072	-0.06299
z	-5.14631	4.28193	-0.86438
μ [Debye]			2.20490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01115437	Eh
Final Single Point Energy	-852.03229583
CPCM Dielectric	-0.02006576	Eh
Nuclear Repulsion	1562.33726107	Eh
Dispersion correction	-0.021141458	Eh

Report data

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