Empenthrin-EZ_CONF72_water

Title:	Empenthrin-EZ_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413073
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_CONF72_water
O	-0.886526	-1.059248	-0.353214
O	-0.093172	-0.198681	1.552854
C	1.579025	1.503481	-0.531313
C	2.438872	0.508088	0.172325
C	1.147697	0.043555	-0.481208
C	0.850034	2.542502	0.285488
C	1.979564	2.010228	-1.895645
C	3.744671	0.047373	-0.352977
C	0.029485	-0.395672	0.366017
C	4.515327	-0.881184	0.221658
C	4.142204	-1.617508	1.472333
C	5.845456	-1.254120	-0.357926
C	-2.081006	-1.450005	0.323656
C	-3.031426	-0.293190	0.577025
C	-2.717865	-2.462556	-0.513987
C	-4.022820	-0.564727	1.663164
C	-2.954217	0.838093	-0.119399
C	-3.829872	2.046560	0.063849
C	-3.278853	-3.288388	-1.180813
C	-3.585804	3.094605	-1.012118
H	2.372891	0.556716	1.254803
H	1.239718	-0.489251	-1.420712
H	-0.099625	2.812311	-0.182683
H	0.645474	2.224190	1.305449
H	1.455371	3.448955	0.344411
H	2.708527	2.818072	-1.805320
H	2.413846	1.236333	-2.527392
H	1.109564	2.409218	-2.419842
H	4.101974	0.512464	-1.266584
H	4.309193	-2.690029	1.347773
H	4.771541	-1.304868	2.310333
H	3.102763	-1.476226	1.764819
H	5.870143	-2.312612	-0.629455
H	6.087478	-0.671301	-1.246416
H	6.645706	-1.105883	0.371852
H	-1.826867	-1.914843	1.283402
H	-3.527043	-0.594972	2.636963
H	-4.804599	0.190450	1.709882
H	-4.507208	-1.534796	1.528947
H	-2.188935	0.931531	-0.885208
H	-3.647964	2.489505	1.047569
H	-4.884421	1.757646	0.062460
H	-3.769299	-4.015820	-1.788981
H	-3.794091	2.697780	-2.006892
H	-4.219780	3.968701	-0.864611
H	-2.547924	3.433136	-1.003409

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	1.340411
O1	C13	1.427455
O2	C9	1.209311
C3	C6	1.509356
C3	C4	1.491727
C3	C7	1.509512
C3	C5	1.523134
C4	C8	1.480983
C4	H21	1.085577
C4	C5	1.519878
C5	H22	1.083982
C5	C9	1.470071
C6	H24	1.087882
C6	H25	1.091587
C6	H23	1.092627
C7	H27	1.089320
C7	H28	1.091272
C7	H26	1.091860
C8	H29	1.085658
C8	C10	1.336538
C10	C11	1.498527
C10	C12	1.498079
C11	H30	1.092567
C11	H32	1.089012
C11	H31	1.093642
C12	H34	1.089801
C12	H33	1.093043
C12	H35	1.093138
C13	C15	1.460306
C13	C14	1.518458
C13	H36	1.096254
C14	C16	1.495424
C14	C17	1.330702
C15	C19	1.200568
C16	H37	1.093158
C16	H39	1.092557
C16	H38	1.087958
C17	C18	1.503577
C17	H40	1.086670
C18	H41	1.094073
C18	H42	1.093411
C18	C20	1.521733
C19	H43	1.067503
C20	H46	1.091730
C20	H45	1.089829
C20	H44	1.091068

Solvation input


CPCM Dielectric	-0.02508326Eh
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	-851.99656868	Eh
Nuclear Repulsion	1559.78681257	Eh
Electronic Energy	-2411.78338125	Eh
One Electron Energy	-4253.19442127	Eh
Two Electron Energy	1841.41104002	Eh
Potential Energy	-1699.96219126	Eh
Kinetic Energy	847.96562258	Eh
Virial Ratio	2.00475367
Dispersion correction	-0.020907435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.51009	-6.44870	0.06138
y	12.66538	-12.46954	0.19584
z	-1.21626	0.57691	-0.63935
μ [Debye]			1.70678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99656868	Eh
Final Single Point Energy	-852.01747612
CPCM Dielectric	-0.02508326	Eh
Nuclear Repulsion	1559.78681257	Eh
Dispersion correction	-0.020907435	Eh

Report data

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