Empenthrin-EZ_CONF68_water

Title:	Empenthrin-EZ_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459289
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_CONF68_water
O	-0.774947	-0.930180	-0.226631
O	-0.032793	-0.052075	1.692881
C	1.719520	1.600611	-0.369255
C	2.553768	0.605884	0.360204
C	1.273669	0.143265	-0.305544
C	0.981781	2.657778	0.414642
C	2.157695	2.073048	-1.733957
C	3.866769	0.136047	-0.153515
C	0.124945	-0.266064	0.513108
C	4.383498	-1.074556	0.072350
C	3.679408	-2.138052	0.856869
C	5.727909	-1.462325	-0.462103
C	-1.988147	-1.314775	0.416000
C	-2.966044	-0.164723	0.595742
C	-2.577793	-2.363885	-0.411717
C	-4.005279	-0.450419	1.633609
C	-2.868854	0.943342	-0.136441
C	-3.770710	2.136407	-0.094004
C	-3.097114	-3.224041	-1.068924
C	-4.647536	2.215405	-1.341548
H	2.478715	0.668156	1.443280
H	1.380982	-0.402822	-1.235653
H	0.039946	2.922054	-0.070997
H	0.762579	2.359507	1.437611
H	1.589887	3.562878	0.465529
H	2.629810	1.285170	-2.320433
H	1.301010	2.439151	-2.302398
H	2.869674	2.896113	-1.645281
H	4.449395	0.846929	-0.732685
H	4.274765	-2.430894	1.725566
H	2.697019	-1.833031	1.213582
H	3.553406	-3.041110	0.253961
H	5.651592	-2.335806	-1.114695
H	6.193519	-0.656647	-1.029386
H	6.405677	-1.742269	0.348225
H	-1.765542	-1.744240	1.399851
H	-3.546189	-0.558786	2.619302
H	-4.762149	0.327243	1.699106
H	-4.521225	-1.390610	1.424355
H	-2.075555	1.012611	-0.875786
H	-3.153479	3.037179	-0.036093
H	-4.399735	2.136848	0.796402
H	-3.558380	-3.981931	-1.662536
H	-4.045048	2.231404	-2.250878
H	-5.318335	1.357689	-1.402861
H	-5.259153	3.118312	-1.333669

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	1.340921
O1	C13	1.425743
O2	C9	1.209354
C3	C5	1.525352
C3	C6	1.508760
C3	C4	1.489148
C3	C7	1.509174
C4	C5	1.515220
C4	H21	1.087458
C4	C8	1.486145
C5	H22	1.083896
C5	C9	1.468778
C6	H24	1.087879
C6	H25	1.091599
C6	H23	1.092126
C7	H26	1.089770
C7	H27	1.091360
C7	H28	1.091885
C8	C10	1.335509
C8	H29	1.086390
C10	C11	1.497410
C10	C12	1.497814
C11	H30	1.093088
C11	H31	1.088747
C11	H32	1.093109
C12	H33	1.093009
C12	H34	1.089826
C12	H35	1.092872
C13	C15	1.460626
C13	C14	1.520266
C13	H36	1.096338
C14	C16	1.496262
C14	C17	1.331670
C15	C19	1.200618
C16	H37	1.092748
C16	H39	1.092679
C16	H38	1.087152
C17	C18	1.496178
C17	H40	1.086624
C18	H41	1.093489
C18	H42	1.090181
C18	C20	1.526902
C19	H43	1.067492
C20	H44	1.090930
C20	H46	1.090586
C20	H45	1.090600

Solvation input


CPCM Dielectric	-0.02499174Eh
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	-851.99746860	Eh
Nuclear Repulsion	1562.15058841	Eh
Electronic Energy	-2414.14805701	Eh
One Electron Energy	-4257.92014079	Eh
Two Electron Energy	1843.77208378	Eh
Potential Energy	-1699.97267818	Eh
Kinetic Energy	847.97520958	Eh
Virial Ratio	2.00474337
Dispersion correction	-0.021142695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.83922	-3.77472	0.06450
y	9.88267	-9.78886	0.09381
z	-3.47157	2.67100	-0.80057
μ [Debye]			2.05537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.9974686	Eh
Final Single Point Energy	-852.01861129
CPCM Dielectric	-0.02499174	Eh
Nuclear Repulsion	1562.15058841	Eh
Dispersion correction	-0.021142695	Eh

Report data

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