Empenthrin-EZ_CONF208_octanol

Title:	Empenthrin-EZ_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459147
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_CONF208_octanol
O	-0.849911	-0.826067	0.533265
O	-1.059493	0.641261	2.202344
C	2.118773	-0.893512	1.393827
C	1.933177	-0.118694	0.123020
C	1.100006	0.232461	1.338200
C	1.678087	-2.336694	1.433465
C	3.337296	-0.627326	2.244376
C	2.926703	0.866638	-0.361315
C	-0.360423	0.047891	1.416227
C	3.604660	0.796529	-1.511105
C	3.481269	-0.324285	-2.497679
C	4.569548	1.874218	-1.905192
C	-2.262903	-1.018061	0.525770
C	-3.017212	0.122590	-0.141271
C	-2.504698	-2.271907	-0.182342
C	-4.427316	0.243044	0.342195
C	-2.427013	0.877329	-1.066108
C	-3.007055	2.044505	-1.798298
C	-2.741453	-3.290720	-0.771681
C	-2.250411	3.331973	-1.482411
H	1.403782	-0.663757	-0.650743
H	1.405040	1.127525	1.870158
H	0.913186	-2.578077	0.698853
H	2.534622	-2.982452	1.228925
H	1.296337	-2.606312	2.420580
H	3.167181	-0.953477	3.272410
H	4.197514	-1.180480	1.861095
H	3.610191	0.426951	2.275773
H	3.107249	1.722484	0.283098
H	4.463009	-0.758816	-2.704239
H	2.831252	-1.131886	-2.165773
H	3.100124	0.040169	-3.455635
H	4.614264	2.678438	-1.170488
H	5.579420	1.473405	-2.028117
H	4.294653	2.314381	-2.867688
H	-2.625591	-1.129623	1.554067
H	-4.446983	0.508158	1.402483
H	-5.001414	0.990621	-0.199836
H	-4.957833	-0.708158	0.247619
H	-1.391408	0.667386	-1.321890
H	-4.066480	2.177295	-1.577075
H	-2.939224	1.850521	-2.873431
H	-2.945742	-4.197046	-1.297187
H	-2.329789	3.586906	-0.424589
H	-1.189473	3.239240	-1.721579
H	-2.645586	4.170076	-2.058181

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	C9	1.335299
O1	C13	1.425996
O2	C9	1.207794
C3	C5	1.519472
C3	C4	1.499913
C3	C6	1.509487
C3	C7	1.509664
C4	C5	1.514644
C4	C8	1.480727
C4	H21	1.084464
C5	H22	1.084972
C5	C9	1.474112
C6	H25	1.092164
C6	H24	1.092013
C6	H23	1.087655
C7	H26	1.091864
C7	H27	1.092181
C7	H28	1.089476
C8	H29	1.086433
C8	C10	1.336622
C10	C12	1.499242
C10	C11	1.498258
C11	H31	1.088533
C11	H30	1.093297
C11	H32	1.093516
C12	H33	1.090211
C12	H35	1.093485
C12	H34	1.093436
C13	H36	1.096076
C13	C15	1.460143
C13	C14	1.521516
C14	C16	1.495541
C14	C17	1.331649
C15	C19	1.200564
C16	H37	1.093107
C16	H39	1.093242
C16	H38	1.087317
C17	H40	1.087188
C17	C18	1.494942
C18	C20	1.526391
C18	H42	1.094597
C18	H41	1.090392
C19	H43	1.067388
C20	H44	1.090999
C20	H46	1.090913
C20	H45	1.091508

Solvation input


CPCM Dielectric	-0.02214038Eh
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	-852.00885781	Eh
Nuclear Repulsion	1570.87989605	Eh
Electronic Energy	-2422.88875386	Eh
One Electron Energy	-4275.13390686	Eh
Two Electron Energy	1852.24515301	Eh
Potential Energy	-1699.97436373	Eh
Kinetic Energy	847.96550592	Eh
Virial Ratio	2.00476830
Dispersion correction	-0.020830914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98192	-10.39311	0.58882
y	7.59360	-8.08206	-0.48846
z	-8.73116	7.75139	-0.97978
μ [Debye]			3.15967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00885781	Eh
Final Single Point Energy	-852.02968873
CPCM Dielectric	-0.02214038	Eh
Nuclear Repulsion	1570.87989605	Eh
Dispersion correction	-0.020830914	Eh

Report data

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