Empenthrin-EZ_CONF12_gas

Title:	Empenthrin-EZ_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413281
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_CONF12_gas
O	-1.106240	-1.158945	-0.395515
O	-0.287825	-0.406349	1.549720
C	1.639619	1.113473	-0.433962
C	2.356416	-0.018731	0.240680
C	1.037527	-0.282054	-0.440301
C	1.041376	2.203078	0.420829
C	2.156793	1.614034	-1.760822
C	3.593755	-0.612801	-0.314919
C	-0.154397	-0.603584	0.372451
C	4.817507	-0.490392	0.202045
C	5.128415	0.299561	1.436989
C	5.999148	-1.153031	-0.439500
C	-2.345798	-1.445256	0.234490
C	-3.251565	-0.231157	0.355021
C	-2.999565	-2.488537	-0.551253
C	-4.327506	-0.418151	1.378249
C	-3.066086	0.847685	-0.400211
C	-3.858358	2.116772	-0.377181
C	-3.576957	-3.342190	-1.163683
C	-3.058456	3.274813	0.217295
H	2.287521	-0.002791	1.323864
H	1.073660	-0.790181	-1.398232
H	1.776424	2.996476	0.568606
H	0.171203	2.649475	-0.065556
H	0.729338	1.851092	1.400857
H	2.959274	2.337747	-1.607406
H	2.556135	0.816542	-2.385994
H	1.362006	2.109438	-2.321157
H	3.483634	-1.201773	-1.221074
H	5.864934	1.076748	1.217902
H	4.257035	0.788381	1.867217
H	5.571102	-0.337429	2.206829
H	5.721959	-1.710993	-1.333058
H	6.755842	-0.417092	-0.723137
H	6.484196	-1.847023	0.251628
H	-2.162255	-1.836528	1.242734
H	-3.892004	-0.497373	2.377375
H	-5.043284	0.399402	1.393831
H	-4.885510	-1.339581	1.197482
H	-2.237931	0.848247	-1.102710
H	-4.790783	1.997812	0.175551
H	-4.145808	2.369570	-1.401905
H	-4.081412	-4.097794	-1.715941
H	-2.785966	3.068460	1.252120
H	-2.134162	3.445059	-0.336966
H	-3.630880	4.202495	0.194976

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	1.343206
O1	C13	1.419642
O2	C9	1.201111
C3	C6	1.508576
C3	C7	1.509499
C3	C4	1.500275
C3	C5	1.519885
C4	H21	1.085490
C4	C8	1.480749
C4	C5	1.507495
C5	H22	1.084956
C5	C9	1.478049
C6	H25	1.087068
C6	H23	1.091611
C6	H24	1.092264
C7	H26	1.091454
C7	H27	1.089177
C7	H28	1.091369
C8	C10	1.334093
C8	H29	1.086339
C10	C12	1.498982
C10	C11	1.498591
C11	H30	1.092922
C11	H31	1.087816
C11	H32	1.092878
C12	H35	1.092957
C12	H34	1.092997
C12	H33	1.089312
C13	C14	1.519532
C13	C15	1.460561
C13	H36	1.096968
C14	C17	1.329916
C14	C16	1.496533
C15	C19	1.198823
C16	H37	1.092790
C16	H39	1.092281
C16	H38	1.086726
C17	H40	1.085977
C17	C18	1.496264
C18	H42	1.093889
C18	H41	1.090450
C18	C20	1.527843
C19	H43	1.063203
C20	H46	1.090303
C20	H44	1.089814
C20	H45	1.091104

Total SCF energy

	Value	Units
Total Energy	-851.99400170	Eh
Nuclear Repulsion	1553.25024380	Eh
Electronic Energy	-2405.24424550	Eh
One Electron Energy	-4239.29226865	Eh
Two Electron Energy	1834.04802315	Eh
Potential Energy	-1700.00545839	Eh
Kinetic Energy	848.01145669	Eh
Virial Ratio	2.00469633
Dispersion correction	-0.021045118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.31179	-10.15543	0.15636
y	16.11642	-15.79360	0.32281
z	0.36552	-0.76259	-0.39707
μ [Debye]			1.36009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.9940017	Eh
Final Single Point Energy	-852.01504682
Nuclear Repulsion	1553.2502438	Eh
Dispersion correction	-0.021045118	Eh

Report data

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