Empenthrin-EZ_CONF87_water

Title:	Empenthrin-EZ_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419886
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_CONF87_water
O	-1.012281	-1.075599	-0.365622
O	-0.264578	0.118881	1.374726
C	1.935942	0.923104	-0.722557
C	2.495077	-0.076785	0.241831
C	1.192298	-0.379559	-0.458000
C	1.416862	2.234285	-0.188086
C	2.565096	1.046528	-2.088162
C	3.693623	-0.890727	-0.077124
C	-0.069762	-0.397952	0.298684
C	4.923613	-0.650216	0.385233
C	5.260687	0.494092	1.291132
C	6.078722	-1.529378	0.015183
C	-2.341042	-1.108146	0.193207
C	-3.096283	0.146102	-0.170342
C	-2.974447	-2.301884	-0.358707
C	-3.371748	0.361060	-1.631072
C	-3.477003	0.966993	0.808838
C	-4.259234	2.230686	0.666008
C	-3.529730	-3.269623	-0.802347
C	-5.496972	2.224624	1.557997
H	2.387168	0.208035	1.284409
H	1.238981	-1.097008	-1.270261
H	1.091484	2.178857	0.848378
H	2.210917	2.982269	-0.236795
H	0.582207	2.604006	-0.787099
H	3.452974	1.680565	-2.040367
H	2.867160	0.084388	-2.500749
H	1.868217	1.505611	-2.791863
H	3.549498	-1.735767	-0.744239
H	5.638887	0.132030	2.250445
H	6.058900	1.101025	0.856873
H	4.416572	1.152081	1.489933
H	6.547267	-1.957700	0.905026
H	5.778876	-2.350066	-0.636130
H	6.856710	-0.957094	-0.496512
H	-2.286911	-1.213062	1.280106
H	-2.630665	-0.133956	-2.258711
H	-4.347403	-0.038226	-1.916352
H	-3.362096	1.416893	-1.895794
H	-3.218675	0.698658	1.830617
H	-4.552460	2.399645	-0.370475
H	-3.623140	3.074494	0.951612
H	-4.017649	-4.136145	-1.189965
H	-5.226848	2.103544	2.608080
H	-6.049458	3.159743	1.464155
H	-6.172116	1.410450	1.292499

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	1.337479
O1	C13	1.441858
O2	C9	1.209519
C3	C6	1.508078
C3	C7	1.508624
C3	C5	1.523131
C3	C4	1.497483
C4	C5	1.509526
C4	C8	1.483491
C4	H21	1.086156
C5	H22	1.084749
C5	C9	1.471633
C6	H23	1.087750
C6	H24	1.091960
C6	H25	1.091860
C7	H26	1.092069
C7	H28	1.091601
C7	H27	1.089580
C8	C10	1.335850
C8	H29	1.086235
C10	C12	1.498045
C10	C11	1.497903
C11	H30	1.092889
C11	H31	1.092745
C11	H32	1.088578
C12	H33	1.093076
C12	H35	1.092980
C12	H34	1.089791
C13	C15	1.459733
C13	H36	1.093292
C13	C14	1.508541
C14	C16	1.501939
C14	C17	1.333268
C15	C19	1.200697
C16	H39	1.088556
C16	H37	1.090035
C16	H38	1.092116
C17	C18	1.493052
C17	H40	1.087552
C18	H42	1.094622
C18	H41	1.090333
C18	C20	1.525672
C19	H43	1.067320
C20	H44	1.091009
C20	H45	1.090181
C20	H46	1.090499

Solvation input


CPCM Dielectric	-0.02487559Eh
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	-851.99860172	Eh
Nuclear Repulsion	1531.03722784	Eh
Electronic Energy	-2383.03582956	Eh
One Electron Energy	-4195.83590366	Eh
Two Electron Energy	1812.80007410	Eh
Potential Energy	-1699.98725338	Eh
Kinetic Energy	847.98865166	Eh
Virial Ratio	2.00472878
Dispersion correction	-0.020160355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.47405	-8.23294	0.24111
y	13.43369	-13.10205	0.33164
z	-2.07107	1.18357	-0.88750
μ [Debye]			2.48495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99860172	Eh
Final Single Point Energy	-852.01876207
CPCM Dielectric	-0.02487559	Eh
Nuclear Repulsion	1531.03722784	Eh
Dispersion correction	-0.020160355	Eh

Report data

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