Empenthrin-EZ_CONF96_water

Title:	Empenthrin-EZ_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459299
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_CONF96_water
O	-1.024283	-1.091380	-0.364442
O	-0.267351	0.103025	1.372593
C	1.917865	0.873953	-0.765418
C	2.489002	-0.081378	0.237156
C	1.190790	-0.427399	-0.449947
C	1.381666	2.196623	-0.279391
C	2.541692	0.953391	-2.136519
C	3.701107	-0.887204	-0.049665
C	-0.075818	-0.423467	0.300789
C	4.925747	-0.613989	0.409082
C	5.245237	0.563049	1.278855
C	6.096656	-1.483224	0.065619
C	-2.356007	-1.107966	0.188876
C	-3.092126	0.164258	-0.162512
C	-3.004898	-2.286337	-0.377727
C	-3.367022	0.382253	-1.619302
C	-3.440962	0.985305	0.829328
C	-4.183228	2.277166	0.732151
C	-3.571834	-3.244848	-0.825952
C	-5.441162	2.264350	1.596089
H	2.377075	0.243776	1.267400
H	1.244761	-1.173803	-1.235336
H	2.168786	2.950341	-0.343731
H	0.549741	2.539016	-0.898091
H	1.045776	2.170347	0.754787
H	1.832407	1.365458	-2.856554
H	3.414584	1.609274	-2.119716
H	2.864715	-0.018376	-2.508235
H	3.572995	-1.752633	-0.693485
H	5.692221	0.239697	2.222258
H	5.985874	1.203941	0.793706
H	4.378346	1.178991	1.511428
H	6.870491	-0.909333	-0.450583
H	6.563773	-1.886866	0.967630
H	5.814889	-2.320889	-0.571984
H	-2.306770	-1.226521	1.274637
H	-3.661316	1.406460	-1.835817
H	-2.489047	0.161544	-2.228447
H	-4.167918	-0.271281	-1.972852
H	-3.177122	0.692096	1.842893
H	-4.446433	2.513845	-0.298763
H	-3.527647	3.082458	1.077888
H	-4.069388	-4.098190	-1.230257
H	-5.200462	2.072592	2.642742
H	-5.957568	3.223084	1.545501
H	-6.138265	1.492344	1.268496

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	1.337246
O1	C13	1.442194
O2	C9	1.209398
C3	C6	1.507709
C3	C7	1.508439
C3	C5	1.523705
C3	C4	1.498002
C4	C5	1.509038
C4	C8	1.483516
C4	H21	1.086119
C5	H22	1.084835
C5	C9	1.472384
C6	H25	1.087675
C6	H23	1.091691
C6	H24	1.091843
C7	H27	1.091973
C7	H26	1.091483
C7	H28	1.089425
C8	C10	1.335978
C8	H29	1.086225
C10	C12	1.498187
C10	C11	1.497998
C11	H30	1.092868
C11	H31	1.093003
C11	H32	1.088565
C12	H34	1.093046
C12	H33	1.092994
C12	H35	1.089777
C13	H36	1.093324
C13	C14	1.511257
C13	C15	1.459677
C14	C16	1.498441
C14	C17	1.333998
C15	C19	1.200444
C16	H37	1.087422
C16	H38	1.091151
C16	H39	1.092492
C17	C18	1.493086
C17	H40	1.087611
C18	H42	1.094448
C18	H41	1.089990
C18	C20	1.526090
C19	H43	1.067340
C20	H44	1.090958
C20	H45	1.090140
C20	H46	1.090533

Solvation input


CPCM Dielectric	-0.02495097Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99900300	Eh
Nuclear Repulsion	1532.10067823	Eh
Electronic Energy	-2384.09968122	Eh
One Electron Energy	-4197.95124227	Eh
Two Electron Energy	1813.85156105	Eh
Potential Energy	-1699.98391851	Eh
Kinetic Energy	847.98491552	Eh
Virial Ratio	2.00473368
Dispersion correction	-0.020206592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63252	-8.38856	0.24396
y	13.57298	-13.23301	0.33998
z	-2.08130	1.18781	-0.89349
μ [Debye]			2.50780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.999003	Eh
Final Single Point Energy	-852.01920959
CPCM Dielectric	-0.02495097	Eh
Nuclear Repulsion	1532.10067823	Eh
Dispersion correction	-0.020206592	Eh

Report data

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