Empenthrin-EZ_CONF154_octanol

Title:	Empenthrin-EZ_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413223
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_CONF154_octanol
O	-0.948377	-0.262630	-0.297684
O	0.151263	-0.161534	1.650665
C	2.186184	1.396542	-0.239398
C	2.715919	0.055074	0.172193
C	1.322292	0.158693	-0.413349
C	1.866352	2.402056	0.838964
C	2.678878	2.037432	-1.514101
C	3.767573	-0.664114	-0.571303
C	0.151198	-0.099161	0.445175
C	4.809119	-1.283304	-0.007307
C	5.041893	-1.303436	1.481413
C	5.824448	-2.006234	-0.837839
C	-2.195435	-0.541581	0.361164
C	-3.286794	0.194757	-0.377790
C	-2.402783	-1.988879	0.363257
C	-3.469344	-0.158730	-1.820775
C	-4.006917	1.083451	0.309361
C	-5.152741	1.908633	-0.179067
C	-2.598296	-3.173876	0.357029
C	-6.483081	1.398384	0.370396
H	2.730363	-0.096124	1.246790
H	1.201395	-0.165074	-1.441599
H	1.038538	3.048966	0.540333
H	1.608209	1.943619	1.791536
H	2.734419	3.041532	1.011934
H	3.624855	2.555073	-1.341146
H	2.836209	1.320695	-2.319256
H	1.959574	2.776795	-1.872154
H	3.670876	-0.695382	-1.652521
H	5.179096	-0.299664	1.888599
H	4.208450	-1.755554	2.023038
H	5.934672	-1.875664	1.733701
H	5.876880	-3.062609	-0.559580
H	5.603759	-1.950461	-1.903988
H	6.826348	-1.597807	-0.678691
H	-2.158833	-0.191762	1.395190
H	-2.560692	0.025352	-2.397449
H	-3.707121	-1.218910	-1.937386
H	-4.272315	0.406146	-2.288959
H	-3.767514	1.217911	1.361630
H	-5.192989	1.938631	-1.268444
H	-5.003337	2.940017	0.152292
H	-2.755924	-4.229585	0.355293
H	-7.307371	2.038809	0.053678
H	-6.690766	0.387137	0.018116
H	-6.482576	1.375637	1.461440

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	1.337022
O1	C13	1.437723
O2	C9	1.207103
C3	C4	1.499854
C3	C6	1.508713
C3	C7	1.509422
C3	C5	1.519486
C4	H21	1.085278
C4	C5	1.515187
C4	C8	1.475125
C5	H22	1.084776
C5	C9	1.474793
C6	H24	1.088208
C6	H25	1.091965
C6	H23	1.092222
C7	H26	1.092126
C7	H27	1.089376
C7	H28	1.091906
C8	H29	1.085984
C8	C10	1.336528
C10	C11	1.506943
C10	C12	1.497766
C11	H30	1.091871
C11	H32	1.090022
C11	H31	1.091969
C12	H33	1.093666
C12	H34	1.090178
C12	H35	1.093592
C13	C14	1.509739
C13	H36	1.092210
C13	C15	1.462077
C14	C17	1.334365
C14	C16	1.496824
C15	C19	1.201034
C16	H38	1.092757
C16	H37	1.091828
C16	H39	1.087678
C17	H40	1.087503
C17	C18	1.494122
C18	H42	1.093560
C18	H41	1.090533
C18	C20	1.527111
C19	H43	1.067413
C20	H46	1.091281
C20	H44	1.090829
C20	H45	1.090805

Solvation input


CPCM Dielectric	-0.02125741Eh
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	-852.01123917	Eh
Nuclear Repulsion	1512.40794366	Eh
Electronic Energy	-2364.41918283	Eh
One Electron Energy	-4158.37210420	Eh
Two Electron Energy	1793.95292137	Eh
Potential Energy	-1699.97940688	Eh
Kinetic Energy	847.96816771	Eh
Virial Ratio	2.00476795
Dispersion correction	-0.018993834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65795	-4.77399	-0.11604
y	7.90627	-7.44600	0.46026
z	-4.48384	3.54023	-0.94362
μ [Debye]			2.68484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01123917	Eh
Final Single Point Energy	-852.030233
CPCM Dielectric	-0.02125741	Eh
Nuclear Repulsion	1512.40794366	Eh
Dispersion correction	-0.018993834	Eh

Report data

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