Empenthrin-EZ_CONF426_water

Title:	Empenthrin-EZ_CONF426_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413095
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_CONF426_water
O	-1.077758	0.064195	0.098620
O	0.123814	-1.070026	1.604513
C	2.151095	1.280964	0.893549
C	2.624235	-0.046381	0.382767
C	1.213891	0.411841	0.069044
C	1.931614	1.444122	2.376885
C	2.620289	2.552527	0.228568
C	3.610692	-0.174459	-0.706049
C	0.071603	-0.282239	0.688272
C	4.597347	-1.074376	-0.781555
C	4.875994	-2.131821	0.243498
C	5.548943	-1.067660	-1.939990
C	-2.299896	-0.506706	0.608908
C	-3.413236	0.415278	0.164488
C	-2.410256	-1.891122	0.161381
C	-3.398183	1.735716	0.873379
C	-4.292044	0.041157	-0.765056
C	-5.422466	0.841619	-1.324998
C	-2.495677	-3.040934	-0.173721
C	-5.157582	1.228574	-2.778194
H	2.670985	-0.813813	1.147444
H	1.028259	0.776001	-0.935488
H	1.679557	0.513451	2.880795
H	2.842738	1.826956	2.840371
H	1.135595	2.164226	2.576289
H	3.610500	2.830399	0.595108
H	2.676479	2.471848	-0.855966
H	1.940143	3.374069	0.459866
H	3.521335	0.539887	-1.518991
H	5.037687	-3.098202	-0.239078
H	5.795252	-1.904651	0.789930
H	4.081862	-2.258136	0.976548
H	6.580987	-0.953672	-1.597657
H	5.508929	-2.014207	-2.485243
H	5.336814	-0.263138	-2.643709
H	-2.264347	-0.501367	1.703708
H	-3.473133	1.593544	1.954128
H	-2.466655	2.275856	0.692556
H	-4.214004	2.386449	0.568402
H	-4.183972	-0.947200	-1.203278
H	-5.616548	1.738146	-0.736131
H	-6.332831	0.237704	-1.280280
H	-2.568939	-4.055768	-0.496814
H	-4.978806	0.348397	-3.397512
H	-6.008812	1.763045	-3.200787
H	-4.282797	1.874665	-2.859156

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	1.337437
O1	C13	1.442201
O2	C9	1.209476
C3	C4	1.498868
C3	C6	1.508336
C3	C7	1.509707
C3	C5	1.521031
C4	C5	1.515737
C4	C8	1.474795
C4	H21	1.084375
C5	H22	1.084507
C5	C9	1.473096
C6	H25	1.091768
C6	H23	1.087937
C6	H24	1.091571
C7	H26	1.091825
C7	H27	1.088981
C7	H28	1.091343
C8	C10	1.337550
C8	H29	1.085887
C10	C12	1.499184
C10	C11	1.498855
C11	H31	1.093265
C11	H30	1.092207
C11	H32	1.088101
C12	H34	1.093093
C12	H33	1.093298
C12	H35	1.089713
C13	H36	1.095390
C13	C15	1.459132
C13	C14	1.512313
C14	C16	1.498769
C14	C17	1.332787
C15	C19	1.200691
C16	H38	1.091876
C16	H39	1.087211
C16	H37	1.092634
C17	H40	1.086539
C17	C18	1.494031
C18	H41	1.090043
C18	C20	1.526983
C18	H42	1.093379
C19	H43	1.067541
C20	H44	1.090975
C20	H46	1.090522
C20	H45	1.090338

Solvation input


CPCM Dielectric	-0.02730930Eh
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	-851.99963797	Eh
Nuclear Repulsion	1519.26266321	Eh
Electronic Energy	-2371.26230118	Eh
One Electron Energy	-4172.24510942	Eh
Two Electron Energy	1800.98280824	Eh
Potential Energy	-1699.97710146	Eh
Kinetic Energy	847.97746349	Eh
Virial Ratio	2.00474326
Dispersion correction	-0.019021093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.95028	-7.04110	-0.09081
y	10.10305	-9.05603	1.04702
z	-5.81398	5.17354	-0.64044
μ [Debye]			3.12823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99963797	Eh
Final Single Point Energy	-852.01865906
CPCM Dielectric	-0.0273093	Eh
Nuclear Repulsion	1519.26266321	Eh
Dispersion correction	-0.019021093	Eh

Report data

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