Empenthrin-EZ_CONF298_water

Title:	Empenthrin-EZ_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419932
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_CONF298_water
O	-0.723839	-1.147776	0.298755
O	-0.405881	-0.125093	2.260872
C	2.199377	-2.006738	0.380643
C	2.087474	-0.712769	-0.344483
C	1.487463	-0.845744	1.056105
C	1.446449	-3.210973	-0.132718
C	3.519551	-2.375140	1.016688
C	3.225219	0.209670	-0.573676
C	0.044911	-0.677781	1.280663
C	3.079899	1.503664	-0.873851
C	1.738130	2.167685	-0.975105
C	4.260192	2.378967	-1.158747
C	-2.118465	-0.786045	0.293835
C	-2.279400	0.599656	-0.289429
C	-2.790620	-1.808113	-0.501765
C	-1.881292	0.755130	-1.725425
C	-2.731313	1.568985	0.508919
C	-2.965053	3.004556	0.169971
C	-3.377619	-2.632894	-1.146912
C	-4.407320	3.419082	0.447585
H	1.337499	-0.707108	-1.130881
H	2.060747	-0.376610	1.847327
H	2.119091	-3.818987	-0.740535
H	1.094689	-3.837475	0.688726
H	0.593446	-2.956471	-0.756526
H	4.036889	-1.515784	1.442753
H	3.365931	-3.097549	1.820107
H	4.183783	-2.834569	0.282289
H	4.227289	-0.205696	-0.521237
H	1.395419	2.198817	-2.013442
H	0.968113	1.662332	-0.392010
H	1.789128	3.203135	-0.633454
H	4.312788	3.207987	-0.448488
H	5.200598	1.830458	-1.110725
H	4.181185	2.830041	-2.151371
H	-2.520238	-0.818316	1.309941
H	-1.865459	1.795266	-2.041499
H	-0.887168	0.344131	-1.911897
H	-2.570295	0.221906	-2.384693
H	-2.980108	1.302498	1.533496
H	-2.712390	3.219873	-0.868173
H	-2.298533	3.618178	0.783959
H	-3.896275	-3.370833	-1.717742
H	-5.107470	2.855903	-0.170434
H	-4.674937	3.249233	1.491544
H	-4.554528	4.478530	0.237003

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	1.332672
O1	C13	1.440783
O2	C9	1.212224
C3	C5	1.520190
C3	C7	1.511004
C3	C4	1.487510
C3	C6	1.510173
C4	H21	1.086700
C4	C5	1.529491
C4	C8	1.482527
C5	H22	1.083870
C5	C9	1.469556
C6	H23	1.091590
C6	H24	1.091334
C6	H25	1.086978
C7	H27	1.091309
C7	H26	1.089799
C7	H28	1.091614
C8	C10	1.336280
C8	H29	1.086012
C10	C11	1.500507
C10	C12	1.496801
C11	H31	1.090095
C11	H30	1.093876
C11	H32	1.091551
C12	H35	1.093166
C12	H34	1.089739
C12	H33	1.092936
C13	C14	1.512040
C13	C15	1.459245
C13	H36	1.093131
C14	C16	1.498248
C14	C17	1.334610
C15	C19	1.200436
C16	H37	1.087215
C16	H39	1.092560
C16	H38	1.091776
C17	H40	1.087507
C17	C18	1.493447
C18	H41	1.089928
C18	H42	1.094423
C18	C20	1.526118
C19	H43	1.067429
C20	H46	1.090158
C20	H45	1.091017
C20	H44	1.090563

Solvation input


CPCM Dielectric	-0.02568020Eh
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	-851.99521155	Eh
Nuclear Repulsion	1589.29394433	Eh
Electronic Energy	-2441.28915588	Eh
One Electron Energy	-4311.97961358	Eh
Two Electron Energy	1870.69045770	Eh
Potential Energy	-1699.97861058	Eh
Kinetic Energy	847.98339902	Eh
Virial Ratio	2.00473100
Dispersion correction	-0.022727885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.78613	-6.43126	0.35486
y	11.79230	-11.60760	0.18471
z	-7.27297	5.91021	-1.36276
μ [Debye]			3.61003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99521155	Eh
Final Single Point Energy	-852.01793944
CPCM Dielectric	-0.0256802	Eh
Nuclear Repulsion	1589.29394433	Eh
Dispersion correction	-0.022727885	Eh

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