Empenthrin-EZ_CONF384_gas

Title:	Empenthrin-EZ_CONF384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413253
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_CONF384_gas
O	-0.881016	-0.515593	0.544973
O	-1.010744	1.376051	1.738613
C	2.064492	-0.510828	1.413848
C	1.913157	-0.094576	-0.018867
C	1.119061	0.620269	1.044649
C	1.541897	-1.860242	1.844701
C	3.309065	-0.095243	2.161092
C	2.972318	0.642454	-0.756255
C	-0.355346	0.554266	1.156786
C	4.026798	0.071543	-1.339816
C	4.287222	-1.403638	-1.297762
C	5.034161	0.879154	-2.099957
C	-2.307279	-0.662058	0.566455
C	-2.907557	-0.002239	-0.653009
C	-2.574211	-2.096363	0.617606
C	-2.548351	-0.619643	-1.969096
C	-3.669341	1.076398	-0.474401
C	-4.330932	1.916446	-1.518283
C	-2.823574	-3.268453	0.662426
C	-3.712192	3.311519	-1.590626
H	1.333641	-0.786775	-0.623374
H	1.479663	1.604753	1.323946
H	2.347473	-2.595499	1.788198
H	1.197307	-1.835442	2.880352
H	0.723133	-2.223178	1.229160
H	3.661665	0.892876	1.868958
H	3.123075	-0.082035	3.236418
H	4.122471	-0.798838	1.972386
H	2.855348	1.719751	-0.837066
H	5.279228	-1.610410	-0.887797
H	3.558631	-1.945796	-0.698076
H	4.275543	-1.828588	-2.305226
H	4.800331	1.943178	-2.087755
H	6.036769	0.749461	-1.684404
H	5.086579	0.559440	-3.143934
H	-2.711549	-0.197935	1.470285
H	-1.465043	-0.686559	-2.084302
H	-2.938052	-1.636398	-2.045726
H	-2.931799	-0.052177	-2.813375
H	-3.811200	1.426362	0.544776
H	-5.392903	2.008565	-1.271912
H	-4.289588	1.443283	-2.499757
H	-3.039482	-4.308773	0.705526
H	-4.233409	3.935302	-2.317012
H	-3.758205	3.816288	-0.625056
H	-2.663344	3.257785	-1.881358

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	1.433925
O1	C9	1.339867
O2	C9	1.201416
C3	C5	1.519713
C3	C4	1.499613
C3	C6	1.509854
C3	C7	1.509982
C4	C5	1.507534
C4	C8	1.486195
C4	H21	1.086465
C5	H22	1.085011
C5	C9	1.480138
C6	H23	1.092130
C6	H24	1.091756
C6	H25	1.086733
C7	H28	1.091918
C7	H27	1.091372
C7	H26	1.089058
C8	H29	1.086638
C8	C10	1.333571
C10	C12	1.498276
C10	C11	1.498582
C11	H32	1.093482
C11	H30	1.093116
C11	H31	1.088303
C12	H34	1.093036
C12	H35	1.093093
C12	H33	1.089483
C13	C14	1.510890
C13	H36	1.093505
C13	C15	1.459829
C14	C17	1.332544
C14	C16	1.497432
C15	C19	1.199160
C16	H37	1.091470
C16	H39	1.087132
C16	H38	1.091572
C17	H40	1.086886
C17	C18	1.494347
C18	H41	1.094060
C18	H42	1.090359
C18	C20	1.527842
C19	H43	1.063362
C20	H44	1.090142
C20	H46	1.089722
C20	H45	1.090520

Total SCF energy

	Value	Units
Total Energy	-851.99251466	Eh
Nuclear Repulsion	1559.75520007	Eh
Electronic Energy	-2411.74771473	Eh
One Electron Energy	-4252.35506662	Eh
Two Electron Energy	1840.60735189	Eh
Potential Energy	-1700.01092510	Eh
Kinetic Energy	848.01841044	Eh
Virial Ratio	2.00468634
Dispersion correction	-0.021449518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.28456	-11.82249	0.46207
y	2.78415	-3.31616	-0.53200
z	-9.96374	9.29244	-0.67131
μ [Debye]			2.47377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99251466	Eh
Final Single Point Energy	-852.01396418
Nuclear Repulsion	1559.75520007	Eh
Dispersion correction	-0.021449518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License