Empenthrin-EZ_CONF50_water

Title:	Empenthrin-EZ_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413085
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_CONF50_water
O	-1.025136	-1.198971	-0.317675
O	-0.281769	0.029594	1.402409
C	1.625871	1.112651	-0.860326
C	2.387223	0.211067	0.063871
C	1.082697	-0.271887	-0.540231
C	0.970918	2.341991	-0.279053
C	2.102654	1.317448	-2.277536
C	3.638374	-0.467726	-0.326583
C	-0.111872	-0.441793	0.301669
C	4.735966	-0.613731	0.423609
C	4.902886	-0.084695	1.815146
C	5.926013	-1.360367	-0.101698
C	-2.327125	-1.316475	0.289994
C	-3.155473	-0.093923	-0.033110
C	-2.911716	-2.539050	-0.251333
C	-3.457288	0.130889	-1.482579
C	-3.524614	0.703063	0.970975
C	-4.276227	1.990937	0.874199
C	-3.420343	-3.537109	-0.682962
C	-3.334613	3.186160	1.013293
H	2.312286	0.494145	1.108325
H	1.165120	-0.984700	-1.353441
H	0.042368	2.579081	-0.803362
H	0.746411	2.251119	0.781251
H	1.638822	3.197415	-0.395227
H	2.895902	2.067106	-2.307222
H	2.486171	0.406605	-2.734464
H	1.284826	1.678610	-2.903648
H	3.651128	-0.903810	-1.321312
H	4.074728	0.532874	2.156702
H	5.021634	-0.906079	2.526591
H	5.813752	0.514879	1.886766
H	6.181637	-2.198074	0.552378
H	5.756617	-1.755183	-1.103245
H	6.809240	-0.717319	-0.136292
H	-2.227980	-1.429002	1.373133
H	-4.048082	-0.689172	-1.896825
H	-4.011360	1.051143	-1.651272
H	-2.542501	0.190632	-2.075553
H	-3.215947	0.426821	1.975810
H	-5.019734	2.026385	1.674153
H	-4.827027	2.066638	-0.063754
H	-3.866844	-4.432028	-1.055922
H	-2.608240	3.206251	0.199277
H	-3.888625	4.125050	0.992151
H	-2.779210	3.148901	1.951460

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	1.338266
O1	C13	1.441612
O2	C9	1.209421
C3	C4	1.498883
C3	C7	1.509221
C3	C6	1.509344
C3	C5	1.521330
C4	H21	1.084727
C4	C8	1.476006
C4	C5	1.516566
C5	H22	1.084531
C5	C9	1.471278
C6	H24	1.087615
C6	H25	1.091486
C6	H23	1.092390
C7	H26	1.091838
C7	H27	1.088808
C7	H28	1.091465
C8	H29	1.086194
C8	C10	1.337465
C10	C11	1.498038
C10	C12	1.499875
C11	H31	1.093127
C11	H30	1.088071
C11	H32	1.092838
C12	H35	1.093068
C12	H33	1.093120
C12	H34	1.089803
C13	C15	1.459271
C13	H36	1.093473
C13	C14	1.511684
C14	C16	1.497529
C14	C17	1.334031
C15	C19	1.200469
C16	H39	1.091798
C16	H37	1.092308
C16	H38	1.087346
C17	H40	1.086866
C17	C18	1.494292
C18	H42	1.090352
C18	C20	1.527921
C18	H41	1.092696
C19	H43	1.067400
C20	H46	1.090879
C20	H45	1.090363
C20	H44	1.091166

Solvation input


CPCM Dielectric	-0.02548820Eh
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	-851.99963870	Eh
Nuclear Repulsion	1549.48011542	Eh
Electronic Energy	-2401.47975412	Eh
One Electron Energy	-4232.68422526	Eh
Two Electron Energy	1831.20447114	Eh
Potential Energy	-1699.97746132	Eh
Kinetic Energy	847.97782262	Eh
Virial Ratio	2.00474283
Dispersion correction	-0.020649557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13107	-10.00769	0.12338
y	14.89345	-14.58024	0.31321
z	-2.59717	1.73020	-0.86697
μ [Debye]			2.36395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.9996387	Eh
Final Single Point Energy	-852.02028826
CPCM Dielectric	-0.0254882	Eh
Nuclear Repulsion	1549.48011542	Eh
Dispersion correction	-0.020649557	Eh

Report data

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