Empenthrin-EZ_CONF65_water

Title:	Empenthrin-EZ_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413076
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_CONF65_water
O	-0.790576	-0.919310	-0.293148
O	-0.025219	-0.059948	1.624826
C	1.734838	1.615052	-0.393587
C	2.557224	0.569142	0.274901
C	1.250044	0.169726	-0.389284
C	1.037846	2.652607	0.452183
C	2.153943	2.142533	-1.744306
C	3.843424	0.073607	-0.274414
C	0.115356	-0.255951	0.439566
C	4.444890	-1.054831	0.112571
C	3.873052	-1.982751	1.139993
C	5.762454	-1.474427	-0.462888
C	-1.991099	-1.313842	0.367626
C	-2.960288	-0.163917	0.593288
C	-2.605622	-2.339546	-0.471050
C	-3.943693	-0.445694	1.684697
C	-2.900188	0.939823	-0.149248
C	-3.798296	2.133297	-0.072871
C	-3.142139	-3.182816	-1.136104
C	-4.675334	2.245060	-1.317677
H	2.496359	0.581529	1.359643
H	1.327359	-0.336794	-1.344401
H	0.085949	2.946931	0.004976
H	0.845053	2.320164	1.469713
H	1.660908	3.546552	0.516931
H	2.900500	2.931570	-1.633569
H	2.575764	1.371019	-2.387736
H	1.296528	2.571715	-2.265374
H	4.329762	0.684408	-1.029079
H	2.850900	-1.736231	1.423549
H	3.879750	-3.012270	0.774834
H	4.482605	-1.976001	2.047596
H	6.142858	-0.755433	-1.188276
H	6.513768	-1.592144	0.322210
H	5.679938	-2.445115	-0.958361
H	-1.748976	-1.766889	1.335942
H	-4.711530	0.319158	1.771890
H	-4.450090	-1.399634	1.518914
H	-3.435765	-0.525552	2.649063
H	-2.139543	1.006584	-0.922757
H	-3.179862	3.031863	0.006821
H	-4.426026	2.111913	0.818140
H	-3.624261	-3.916583	-1.743337
H	-5.289669	3.145435	-1.284171
H	-4.072469	2.289093	-2.225887
H	-5.343536	1.387480	-1.404223

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	1.340756
O1	C13	1.426020
O2	C9	1.209554
C3	C5	1.524471
C3	C6	1.509187
C3	C4	1.489001
C3	C7	1.509413
C4	C5	1.519669
C4	H21	1.086519
C4	C8	1.483783
C5	H22	1.083877
C5	C9	1.468234
C6	H24	1.087683
C6	H25	1.091575
C6	H23	1.092121
C7	H27	1.089573
C7	H28	1.091270
C7	H26	1.091874
C8	C10	1.335998
C8	H29	1.085874
C10	C11	1.497875
C10	C12	1.497728
C11	H31	1.092381
C11	H30	1.089023
C11	H32	1.093318
C12	H35	1.092949
C12	H33	1.089884
C12	H34	1.093027
C13	C15	1.460508
C13	C14	1.520716
C13	H36	1.096135
C14	C16	1.495880
C14	C17	1.331621
C15	C19	1.200521
C16	H39	1.092872
C16	H38	1.092668
C16	H37	1.087279
C17	C18	1.495597
C17	H40	1.086901
C18	H41	1.093724
C18	H42	1.090139
C18	C20	1.526836
C19	H43	1.067515
C20	H45	1.090977
C20	H44	1.090507
C20	H46	1.090609

Solvation input


CPCM Dielectric	-0.02507559Eh
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	-851.99747800	Eh
Nuclear Repulsion	1557.81140516	Eh
Electronic Energy	-2409.80888316	Eh
One Electron Energy	-4249.27423415	Eh
Two Electron Energy	1839.46535099	Eh
Potential Energy	-1699.97510123	Eh
Kinetic Energy	847.97762322	Eh
Virial Ratio	2.00474052
Dispersion correction	-0.020802534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.28317	-4.19763	0.08553
y	10.17906	-10.03426	0.14480
z	-2.44528	1.70813	-0.73715
μ [Debye]			1.92183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.997478	Eh
Final Single Point Energy	-852.01828054
CPCM Dielectric	-0.02507559	Eh
Nuclear Repulsion	1557.81140516	Eh
Dispersion correction	-0.020802534	Eh

Report data

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