Empenthrin-EZ_CONF74_octanol

Title:	Empenthrin-EZ_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419985
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF74_octanol
O	-0.986265	-1.013656	-0.360259
O	-0.216714	0.173142	1.375561
C	1.935171	1.008483	-0.770096
C	2.525414	0.008344	0.177914
C	1.205769	-0.297504	-0.492770
C	1.420792	2.312459	-0.213623
C	2.526718	1.146669	-2.151618
C	3.712298	-0.803705	-0.175384
C	-0.040150	-0.332248	0.293661
C	4.915807	-0.724334	0.399869
C	5.262907	0.225865	1.504621
C	6.041951	-1.606206	-0.048416
C	-2.302144	-1.078053	0.220862
C	-3.103829	0.145047	-0.163650
C	-2.898541	-2.311377	-0.283610
C	-3.374359	0.313767	-1.627069
C	-3.498793	0.970213	0.807543
C	-4.306406	2.219725	0.679757
C	-3.417181	-3.316630	-0.684815
C	-5.652370	2.096835	1.389512
H	2.440745	0.288040	1.223456
H	1.238225	-1.012614	-1.308001
H	2.213957	3.062006	-0.252694
H	0.583482	2.691789	-0.803546
H	1.096436	2.240770	0.822164
H	3.408970	1.790138	-2.126327
H	2.828029	0.191636	-2.580875
H	1.805927	1.601398	-2.834170
H	3.582258	-1.520026	-0.981892
H	6.073729	0.890715	1.194707
H	4.431189	0.852296	1.822184
H	5.629177	-0.314069	2.381772
H	6.886979	-1.012840	-0.408571
H	6.421819	-2.211457	0.779225
H	5.742458	-2.283362	-0.848544
H	-2.227166	-1.148413	1.309674
H	-4.036937	-0.471540	-1.998948
H	-3.841192	1.268663	-1.857063
H	-2.455055	0.251998	-2.212715
H	-3.230652	0.709559	1.828918
H	-4.466645	2.492092	-0.363717
H	-3.743734	3.042935	1.130761
H	-3.873422	-4.212397	-1.043232
H	-6.265346	1.313395	0.941737
H	-5.525846	1.855878	2.446363
H	-6.210770	3.031850	1.329093

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	1.336810
O1	C13	1.439926
O2	C9	1.207105
C3	C6	1.508178
C3	C7	1.509181
C3	C5	1.521361
C3	C4	1.499129
C4	C8	1.480857
C4	C5	1.511563
C4	H21	1.085614
C5	H22	1.084913
C5	C9	1.473769
C6	H25	1.087750
C6	H23	1.091997
C6	H24	1.092240
C7	H27	1.089559
C7	H26	1.092273
C7	H28	1.091877
C8	C10	1.336282
C8	H29	1.086500
C10	C12	1.498952
C10	C11	1.497943
C11	H30	1.093391
C11	H31	1.088585
C11	H32	1.093195
C12	H34	1.093443
C12	H33	1.093557
C12	H35	1.090156
C13	C15	1.459887
C13	H36	1.093656
C13	C14	1.512125
C14	C16	1.497748
C14	C17	1.334208
C15	C19	1.200203
C16	H38	1.087500
C16	H39	1.091749
C16	H37	1.092708
C17	C18	1.493268
C17	H40	1.087680
C18	H41	1.090274
C18	H42	1.094385
C18	C20	1.526589
C19	H43	1.067247
C20	H44	1.090880
C20	H45	1.091331
C20	H46	1.090740

Solvation input


CPCM Dielectric	-0.02110433Eh
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	-852.01248627	Eh
Nuclear Repulsion	1528.01682571	Eh
Electronic Energy	-2380.02931198	Eh
One Electron Energy	-4189.63891482	Eh
Two Electron Energy	1809.60960284	Eh
Potential Energy	-1699.98718513	Eh
Kinetic Energy	847.97469887	Eh
Virial Ratio	2.00476168
Dispersion correction	-0.019832338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.89391	-7.71272	0.18119
y	12.56821	-12.28162	0.28659
z	-2.25993	1.45079	-0.80914
μ [Debye]			2.22994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01248627	Eh
Final Single Point Energy	-852.0323186
CPCM Dielectric	-0.02110433	Eh
Nuclear Repulsion	1528.01682571	Eh
Dispersion correction	-0.019832338	Eh

Report data

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