Empenthrin-EZ_CONF112_water

Title:	Empenthrin-EZ_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459207
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_CONF112_water
O	-0.755220	-1.018139	-0.163484
O	-0.184351	0.397989	1.475811
C	1.719435	1.523090	-0.754328
C	2.502336	0.695010	0.203290
C	1.248648	0.110921	-0.418690
C	0.960851	2.724278	-0.245121
C	2.238358	1.704803	-2.160118
C	3.830617	0.124972	-0.144489
C	0.059072	-0.125004	0.411854
C	4.282221	-1.064352	0.262170
C	3.485124	-2.000662	1.116155
C	5.643210	-1.557292	-0.122126
C	-2.039648	-1.252968	0.448372
C	-3.022709	-0.199394	-0.005920
C	-2.439164	-2.594408	0.035959
C	-3.371552	-0.212180	-1.463017
C	-3.487078	0.667041	0.896209
C	-4.417450	1.810843	0.650806
C	-2.798476	-3.688353	-0.303390
C	-3.668130	3.142090	0.632019
H	2.378894	0.977625	1.246425
H	1.398836	-0.616134	-1.208490
H	1.573805	3.618961	-0.368645
H	0.040546	2.879027	-0.812012
H	0.701565	2.655136	0.808719
H	1.420397	1.948235	-2.840279
H	2.954981	2.527685	-2.198695
H	2.733494	0.813055	-2.543732
H	4.480817	0.742929	-0.757878
H	4.033035	-2.246039	2.029407
H	2.515453	-1.600917	1.406983
H	3.317351	-2.947598	0.596474
H	6.254669	-1.750749	0.762763
H	5.574878	-2.505055	-0.662236
H	6.175776	-0.846033	-0.753120
H	-1.945831	-1.236948	1.537354
H	-3.892948	0.691228	-1.770925
H	-2.478586	-0.299480	-2.084667
H	-4.010895	-1.062980	-1.710423
H	-3.135812	0.570589	1.920316
H	-5.164429	1.832517	1.448261
H	-4.967081	1.686007	-0.282603
H	-3.115561	-4.663874	-0.598393
H	-4.356707	3.976615	0.496989
H	-3.125496	3.307040	1.563914
H	-2.942983	3.169742	-0.182826

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	1.441967
O1	C9	1.338572
O2	C9	1.210281
C3	C6	1.509170
C3	C4	1.488517
C3	C7	1.509485
C3	C5	1.525947
C4	C8	1.486682
C4	H21	1.087768
C4	C5	1.516494
C5	H22	1.083951
C5	C9	1.469883
C6	H25	1.087469
C6	H23	1.091526
C6	H24	1.091913
C7	H28	1.089740
C7	H26	1.091301
C7	H27	1.091866
C8	H29	1.086682
C8	C10	1.335593
C10	C11	1.497107
C10	C12	1.497653
C11	H30	1.092907
C11	H31	1.088411
C11	H32	1.093117
C12	H34	1.092997
C12	H35	1.089802
C12	H33	1.092857
C13	H36	1.093133
C13	C14	1.510897
C13	C15	1.459164
C14	C16	1.498328
C14	C17	1.334236
C15	C19	1.200408
C16	H39	1.092625
C16	H38	1.091539
C16	H37	1.087569
C17	H40	1.086962
C17	C18	1.494690
C18	C20	1.527760
C18	H41	1.092878
C18	H42	1.090381
C19	H43	1.067338
C20	H45	1.090912
C20	H46	1.091135
C20	H44	1.090323

Solvation input


CPCM Dielectric	-0.02386564Eh
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	-851.99804800	Eh
Nuclear Repulsion	1565.32261131	Eh
Electronic Energy	-2417.32065931	Eh
One Electron Energy	-4264.41047775	Eh
Two Electron Energy	1847.08981844	Eh
Potential Energy	-1699.97814431	Eh
Kinetic Energy	847.98009631	Eh
Virial Ratio	2.00473826
Dispersion correction	-0.021295233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.99384	-5.93717	0.05667
y	10.93830	-10.98472	-0.04642
z	-5.02873	4.08634	-0.94239
μ [Debye]			2.40259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.998048	Eh
Final Single Point Energy	-852.01934323
CPCM Dielectric	-0.02386564	Eh
Nuclear Repulsion	1565.32261131	Eh
Dispersion correction	-0.021295233	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License