Empenthrin-EZ_CONF251_water

Title:	Empenthrin-EZ_CONF251_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459239
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_CONF251_water
O	-0.857341	-0.881872	0.291099
O	-0.830063	-0.422167	2.474748
C	2.146845	-1.431785	0.622677
C	1.922915	-0.082194	0.013983
C	1.223460	-0.434828	1.308261
C	1.608645	-2.651392	-0.083500
C	3.450313	-1.695109	1.335305
C	2.960931	0.978392	0.030344
C	-0.236223	-0.577346	1.431230
C	3.740071	1.296064	-1.006901
C	3.681423	0.596462	-2.329816
C	4.749667	2.398248	-0.911970
C	-2.276512	-1.012708	0.328119
C	-3.002484	0.321254	0.305604
C	-2.642525	-1.812054	-0.839046
C	-4.408432	0.219958	0.807027
C	-2.403295	1.421383	-0.145885
C	-2.999142	2.787986	-0.268009
C	-2.968354	-2.468686	-1.789860
C	-3.241789	3.155415	-1.729564
H	1.288609	-0.093768	-0.866955
H	1.644536	0.013099	2.202093
H	2.389564	-3.070429	-0.721115
H	1.321549	-3.425419	0.631017
H	0.752019	-2.444208	-0.720038
H	3.802559	-0.832968	1.900733
H	3.348032	-2.530012	2.030899
H	4.227584	-1.958789	0.614986
H	3.085892	1.529213	0.958209
H	3.010289	-0.260864	-2.335350
H	3.359284	1.281016	-3.118708
H	4.674049	0.241876	-2.617846
H	4.577746	3.154629	-1.682291
H	4.728182	2.894806	0.057919
H	5.761380	2.017895	-1.075300
H	-2.574222	-1.565001	1.226638
H	-4.947593	-0.586675	0.304638
H	-4.420052	-0.014778	1.874312
H	-4.977272	1.134292	0.657753
H	-1.378156	1.349988	-0.498908
H	-2.306138	3.512151	0.169191
H	-3.929484	2.875077	0.293785
H	-3.255322	-3.050987	-2.636883
H	-3.977046	2.490172	-2.183842
H	-3.612690	4.176944	-1.821286
H	-2.323468	3.082651	-2.314423

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	C13	1.425670
O1	C9	1.333575
O2	C9	1.210643
C3	C5	1.522034
C3	C7	1.508710
C3	C4	1.497347
C3	C6	1.508571
C4	C5	1.512859
C4	H21	1.085601
C4	C8	1.484112
C5	H22	1.084841
C5	C9	1.471770
C6	H23	1.091778
C6	H24	1.091823
C6	H25	1.087159
C7	H28	1.092033
C7	H27	1.091501
C7	H26	1.089529
C8	C10	1.335609
C8	H29	1.086256
C10	C12	1.497700
C10	C11	1.497660
C11	H31	1.093041
C11	H32	1.092703
C11	H30	1.088788
C12	H34	1.089824
C12	H33	1.093190
C12	H35	1.093119
C13	H36	1.095899
C13	C15	1.461230
C13	C14	1.518880
C14	C16	1.496120
C14	C17	1.331598
C15	C19	1.200574
C16	H39	1.087138
C16	H37	1.092587
C16	H38	1.092856
C17	C18	1.495845
C17	H40	1.086569
C18	H41	1.093533
C18	H42	1.090291
C18	C20	1.526442
C19	H43	1.067180
C20	H46	1.091177
C20	H45	1.090643
C20	H44	1.090651

Solvation input


CPCM Dielectric	-0.02617675Eh
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	-851.99544643	Eh
Nuclear Repulsion	1564.63959450	Eh
Electronic Energy	-2416.63504093	Eh
One Electron Energy	-4262.68614087	Eh
Two Electron Energy	1846.05109994	Eh
Potential Energy	-1699.98284008	Eh
Kinetic Energy	847.98739365	Eh
Virial Ratio	2.00472655
Dispersion correction	-0.021017452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.69578	-9.13008	0.56570
y	9.17558	-9.19046	-0.01488
z	-8.97916	7.68401	-1.29515
μ [Debye]			3.59253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99544643	Eh
Final Single Point Energy	-852.01646388
CPCM Dielectric	-0.02617675	Eh
Nuclear Repulsion	1564.6395945	Eh
Dispersion correction	-0.021017452	Eh

Report data

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