Empenthrin-EZ_CONF516_water

Title:	Empenthrin-EZ_CONF516_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413082
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_CONF516_water
O	-1.111039	-1.495892	-0.438667
O	-0.689873	0.654299	-0.898028
C	2.065852	-0.633286	-1.828566
C	2.217594	0.128645	-0.549157
C	1.113413	-0.908025	-0.676204
C	1.590746	0.112942	-3.050631
C	3.018674	-1.755584	-2.163292
C	3.317253	-0.097039	0.407359
C	-0.291359	-0.467760	-0.691201
C	3.864563	0.814412	1.219791
C	3.445003	2.249548	1.315014
C	4.990279	0.440991	2.137690
C	-2.514724	-1.238495	-0.254353
C	-2.758414	-0.438590	1.007151
C	-3.125810	-0.719415	-1.473942
C	-2.134456	-1.046678	2.227657
C	-3.464423	0.691173	1.000987
C	-3.755877	1.553523	2.189905
C	-3.652451	-0.349650	-2.487699
C	-2.664761	2.602796	2.397112
H	1.856233	1.149054	-0.610965
H	1.279773	-1.853301	-0.171899
H	2.453428	0.465602	-3.618972
H	1.010809	-0.539126	-3.706593
H	0.982267	0.983395	-2.814376
H	3.296587	-2.352347	-1.295745
H	2.565291	-2.430160	-2.891524
H	3.935241	-1.360814	-2.605695
H	3.710873	-1.108080	0.454193
H	4.286360	2.910104	1.091020
H	2.626668	2.520413	0.651673
H	3.134179	2.486011	2.335819
H	5.880759	1.039215	1.927462
H	4.727429	0.638101	3.180241
H	5.263141	-0.610460	2.051372
H	-2.918754	-2.242876	-0.092550
H	-2.283079	-2.128241	2.252730
H	-1.055962	-0.874024	2.256615
H	-2.546946	-0.635477	3.146701
H	-3.838609	1.061721	0.051595
H	-3.859504	0.956123	3.097510
H	-4.713551	2.055593	2.039604
H	-4.121920	-0.006519	-3.382810
H	-1.703079	2.131220	2.604366
H	-2.542075	3.229523	1.512742
H	-2.904622	3.256381	3.236619

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	1.438943
O1	C9	1.338919
O2	C9	1.208556
C3	C4	1.496814
C3	C6	1.508650
C3	C7	1.509789
C3	C5	1.520053
C4	H21	1.084268
C4	C8	1.474824
C4	C5	1.519882
C5	H22	1.084226
C5	C9	1.472224
C6	H24	1.091699
C6	H23	1.091605
C6	H25	1.088003
C7	H26	1.089036
C7	H27	1.091298
C7	H28	1.091631
C8	H29	1.085971
C8	C10	1.338035
C10	C11	1.498237
C10	C12	1.499739
C11	H32	1.092963
C11	H31	1.087686
C11	H30	1.092881
C12	H33	1.093171
C12	H34	1.093094
C12	H35	1.089703
C13	H36	1.094624
C13	C15	1.459544
C13	C14	1.513481
C14	C16	1.499576
C14	C17	1.332235
C15	C19	1.200742
C16	H37	1.092015
C16	H38	1.092610
C16	H39	1.088061
C17	H40	1.085664
C17	C18	1.497371
C18	H42	1.091698
C18	H41	1.091500
C18	C20	1.527888
C19	H43	1.067410
C20	H46	1.090632
C20	H44	1.090949
C20	H45	1.090848

Solvation input


CPCM Dielectric	-0.02899902Eh
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	-851.99661715	Eh
Nuclear Repulsion	1566.66266383	Eh
Electronic Energy	-2418.65928098	Eh
One Electron Energy	-4267.49938016	Eh
Two Electron Energy	1848.84009918	Eh
Potential Energy	-1699.97533749	Eh
Kinetic Energy	847.97872034	Eh
Virial Ratio	2.00473820
Dispersion correction	-0.020498522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.51011	-12.99631	0.51379
y	7.59804	-8.25808	-0.66005
z	10.18359	-9.53832	0.64527
μ [Debye]			2.68520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99661715	Eh
Final Single Point Energy	-852.01711567
CPCM Dielectric	-0.02899902	Eh
Nuclear Repulsion	1566.66266383	Eh
Dispersion correction	-0.020498522	Eh

Report data

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