Empenthrin-EZ_CONF250_water

Title:	Empenthrin-EZ_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413125
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_CONF250_water
O	-0.758941	-0.121825	-0.177462
O	0.220386	-0.111847	1.841989
C	2.294874	1.713767	0.313056
C	2.845019	0.344879	0.507361
C	1.462537	0.508087	-0.107770
C	1.907627	2.524836	1.524741
C	2.801956	2.563527	-0.827248
C	3.960899	-0.203213	-0.302427
C	0.279663	0.068810	0.647052
C	4.276079	-1.499389	-0.377088
C	3.507636	-2.575979	0.325755
C	5.449056	-1.972549	-1.179098
C	-2.013853	-0.593670	0.352359
C	-3.072137	0.430636	0.012182
C	-2.228236	-1.934196	-0.179710
C	-2.817401	1.766397	0.644347
C	-4.114322	0.124305	-0.760120
C	-5.253831	1.008138	-1.149667
C	-2.382186	-3.049472	-0.596462
C	-6.591843	0.427498	-0.700587
H	2.811997	-0.005003	1.535448
H	1.392159	0.360441	-1.179140
H	1.058735	3.175642	1.306618
H	1.653468	1.913372	2.387470
H	2.743748	3.163370	1.815571
H	3.718856	3.082169	-0.540760
H	3.012498	1.983395	-1.725234
H	2.063318	3.321822	-1.092091
H	4.573740	0.508035	-0.848353
H	2.579411	-2.221510	0.774352
H	3.258431	-3.384363	-0.367064
H	4.111702	-3.027274	1.119422
H	5.131803	-2.664210	-1.963663
H	5.985314	-1.148890	-1.649858
H	6.156190	-2.521754	-0.552003
H	-1.943409	-0.666942	1.441836
H	-2.529291	1.652733	1.691672
H	-2.001504	2.297703	0.148925
H	-3.690131	2.414698	0.611722
H	-4.180728	-0.885894	-1.155414
H	-5.259022	1.103174	-2.239975
H	-5.137636	2.018214	-0.756046
H	-2.525072	-4.042318	-0.961319
H	-6.649033	0.362897	0.386588
H	-7.420823	1.047677	-1.042385
H	-6.743318	-0.576391	-1.100599

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	1.339725
O1	C13	1.441580
O2	C9	1.209969
C3	C4	1.488042
C3	C5	1.524317
C3	C6	1.508633
C3	C7	1.509807
C4	C5	1.521933
C4	H21	1.086495
C4	C8	1.483695
C5	H22	1.083783
C5	C9	1.470344
C6	H24	1.087560
C6	H25	1.091515
C6	H23	1.091670
C7	H27	1.089615
C7	H28	1.091210
C7	H26	1.091682
C8	C10	1.336033
C8	H29	1.086040
C10	C12	1.497657
C10	C11	1.497845
C11	H31	1.093429
C11	H32	1.094747
C11	H30	1.090179
C12	H34	1.089771
C12	H35	1.093121
C12	H33	1.092971
C13	C15	1.458104
C13	H36	1.094208
C13	C14	1.511585
C14	C16	1.499593
C14	C17	1.332831
C15	C19	1.200510
C16	H37	1.092161
C16	H39	1.087665
C16	H38	1.092436
C17	H40	1.086816
C17	C18	1.493783
C18	H41	1.094454
C18	H42	1.090272
C18	C20	1.526136
C19	H43	1.067371
C20	H44	1.090593
C20	H45	1.090255
C20	H46	1.091214

Solvation input


CPCM Dielectric	-0.02371541Eh
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	-851.99768326	Eh
Nuclear Repulsion	1531.10065106	Eh
Electronic Energy	-2383.09833432	Eh
One Electron Energy	-4195.79416250	Eh
Two Electron Energy	1812.69582818	Eh
Potential Energy	-1699.96522579	Eh
Kinetic Energy	847.96754253	Eh
Virial Ratio	2.00475271
Dispersion correction	-0.019962359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.26822	-2.31009	-0.04187
y	6.86136	-6.47359	0.38777
z	-3.71942	2.76007	-0.95936
μ [Debye]			2.63231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99768326	Eh
Final Single Point Energy	-852.01764562
CPCM Dielectric	-0.02371541	Eh
Nuclear Repulsion	1531.10065106	Eh
Dispersion correction	-0.019962359	Eh

Report data

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