Empenthrin-EZ_CONF61_water

Title:	Empenthrin-EZ_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413077
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_CONF61_water
O	-0.758712	-0.952377	-0.251614
O	-0.045946	-0.095513	1.688847
C	1.690032	1.609557	-0.353919
C	2.539551	0.634297	0.385055
C	1.279074	0.141716	-0.292702
C	0.920920	2.648268	0.424199
C	2.128401	2.092345	-1.714605
C	3.865506	0.189586	-0.118240
C	0.126943	-0.291552	0.508194
C	4.379524	-1.028645	0.069329
C	3.664138	-2.120248	0.803800
C	5.730592	-1.397616	-0.461411
C	-1.981057	-1.346109	0.367676
C	-2.953864	-0.194836	0.569291
C	-2.568208	-2.367724	-0.495484
C	-3.990403	-0.495530	1.606034
C	-2.842578	0.931429	-0.132557
C	-3.707304	2.148249	-0.042790
C	-3.084485	-3.207084	-1.181087
C	-4.364631	2.474774	-1.380580
H	2.454078	0.698203	1.467397
H	1.409957	-0.401567	-1.221682
H	1.514232	3.561770	0.495318
H	-0.015397	2.903541	-0.076855
H	0.686440	2.337100	1.440049
H	1.266913	2.428424	-2.294268
H	2.811670	2.938649	-1.619974
H	2.633304	1.318549	-2.292523
H	4.455523	0.923110	-0.660573
H	2.723896	-1.798894	1.248410
H	3.450154	-2.957649	0.134283
H	4.292730	-2.520525	1.602941
H	5.663972	-2.258030	-1.132230
H	6.195808	-0.578236	-1.009055
H	6.403855	-1.690408	0.348093
H	-1.772116	-1.803096	1.342131
H	-4.446311	-1.473361	1.434609
H	-3.539041	-0.531412	2.600693
H	-4.792296	0.238376	1.628512
H	-2.043358	1.012614	-0.864834
H	-3.080811	2.994471	0.256534
H	-4.471301	2.046229	0.728088
H	-3.539518	-3.950676	-1.797002
H	-5.033261	1.673926	-1.698408
H	-4.950500	3.391885	-1.313672
H	-3.619740	2.615146	-2.165367

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	1.341038
O1	C13	1.425718
O2	C9	1.209241
C3	C6	1.508616
C3	C4	1.489596
C3	C7	1.508880
C3	C5	1.525513
C4	C8	1.486348
C4	H21	1.087591
C4	C5	1.513537
C5	H22	1.084108
C5	C9	1.468524
C6	H25	1.088006
C6	H23	1.091587
C6	H24	1.092204
C7	H28	1.089806
C7	H26	1.091384
C7	H27	1.091807
C8	H29	1.086417
C8	C10	1.335471
C10	C11	1.497605
C10	C12	1.497735
C11	H32	1.092692
C11	H30	1.088578
C11	H31	1.093290
C12	H33	1.093046
C12	H34	1.089827
C12	H35	1.092844
C13	C15	1.460647
C13	C14	1.520668
C13	H36	1.096383
C14	C16	1.496551
C14	C17	1.331709
C15	C19	1.200466
C16	H38	1.092869
C16	H37	1.092425
C16	H39	1.087270
C17	C18	1.495480
C17	H40	1.087002
C18	H41	1.094614
C18	H42	1.090116
C18	C20	1.525903
C19	H43	1.067397
C20	H46	1.091081
C20	H45	1.090326
C20	H44	1.090614

Solvation input


CPCM Dielectric	-0.02495809Eh
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	-851.99737179	Eh
Nuclear Repulsion	1565.31136239	Eh
Electronic Energy	-2417.30873418	Eh
One Electron Energy	-4264.22339874	Eh
Two Electron Energy	1846.91466456	Eh
Potential Energy	-1699.97423271	Eh
Kinetic Energy	847.97686092	Eh
Virial Ratio	2.00474130
Dispersion correction	-0.021275277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19720	-4.11267	0.08453
y	10.46004	-10.33901	0.12103
z	-3.38735	2.60383	-0.78352
μ [Debye]			2.02660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99737179	Eh
Final Single Point Energy	-852.01864706
CPCM Dielectric	-0.02495809	Eh
Nuclear Repulsion	1565.31136239	Eh
Dispersion correction	-0.021275277	Eh

Report data

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