Kinoprene_CONF82_gas

Title:	Kinoprene_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350304
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF82_gas
O	3.933696	-2.477445	1.627730
O	3.654117	-2.531764	-0.589579
C	-3.727792	-0.118289	0.019878
C	-2.883504	1.144800	0.192106
C	-3.387794	2.352157	-0.590149
C	-2.448891	3.547958	-0.482672
C	-2.940914	4.817589	-1.180067
C	-3.035747	-1.338589	0.646780
C	-5.127307	0.039640	0.604510
C	-1.993905	5.979366	-0.897411
C	-3.107284	4.621346	-2.683654
C	-1.726559	-1.661966	0.010993
C	-0.561753	-1.738688	0.659114
C	0.731788	-2.040689	0.051510
C	0.771255	-2.248558	-1.430082
C	1.793837	-2.109272	0.878368
C	3.186725	-2.388520	0.509318
C	5.320229	-2.716474	1.450733
C	6.046819	-1.514785	1.062666
C	6.662837	-0.529301	0.768432
H	-3.829170	-0.312550	-1.056104
H	-2.824144	1.392818	1.258844
H	-1.855696	0.934461	-0.119907
H	-3.509722	2.064358	-1.639077
H	-4.381403	2.648314	-0.239164
H	-1.466198	3.277075	-0.887058
H	-2.283225	3.770746	0.577070
H	-3.921879	5.071642	-0.760166
H	-3.700445	-2.203758	0.540661
H	-2.905935	-1.178589	1.721887
H	-5.080828	0.255213	1.674536
H	-5.679853	0.849860	0.129528
H	-5.715286	-0.870717	0.477586
H	-1.885819	6.156965	0.173753
H	-2.350330	6.905143	-1.351536
H	-0.998118	5.778730	-1.299490
H	-3.417846	5.547508	-3.169618
H	-2.165170	4.310333	-3.142078
H	-3.855716	3.865714	-2.922651
H	-1.757699	-1.836069	-1.061263
H	-0.554973	-1.559508	1.730585
H	0.390807	-1.362616	-1.941810
H	0.120867	-3.079967	-1.708456
H	1.767900	-2.453765	-1.799462
H	1.626932	-1.948837	1.936967
H	5.495712	-3.507571	0.717757
H	5.679676	-3.067435	2.418658
H	7.202589	0.343794	0.491650

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	C17	1.347857
O1	C18	1.418075
O2	C17	1.202726
C3	C4	1.529012
C3	H21	1.098067
C3	C8	1.536576
C3	C9	1.524919
C4	C5	1.524448
C4	H22	1.096798
C4	H23	1.094525
C5	C6	1.524149
C5	H25	1.094604
C5	H24	1.094507
C6	C7	1.529840
C6	H27	1.095506
C6	H26	1.096627
C7	H28	1.096883
C7	C10	1.525269
C7	C11	1.525439
C8	H29	1.096176
C8	H30	1.094672
C8	C12	1.490896
C9	H31	1.092514
C9	H32	1.089666
C9	H33	1.091137
C10	H34	1.091154
C10	H35	1.091023
C10	H36	1.092481
C11	H38	1.092914
C11	H37	1.091048
C11	H39	1.090069
C12	C13	1.335185
C12	H40	1.086745
C13	H41	1.086371
C13	C14	1.460697
C14	C15	1.496624
C14	C16	1.347719
C15	H44	1.082521
C15	H43	1.091667
C15	H42	1.091558
C16	H45	1.083618
C16	C17	1.467758
C18	H47	1.090529
C18	H46	1.092649
C18	C19	1.456910
C19	C20	1.198846
C20	H48	1.063125

Total SCF energy

	Value	Units
Total Energy	-853.23092722	Eh
Nuclear Repulsion	1432.42399840	Eh
Electronic Energy	-2285.65492561	Eh
One Electron Energy	-3998.94546060	Eh
Two Electron Energy	1713.29053499	Eh
Potential Energy	-1702.42023061	Eh
Kinetic Energy	849.18930339	Eh
Virial Ratio	2.00475939
Dispersion correction	-0.018336518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.34554	38.45822	-0.88732
y	27.96055	-27.83820	0.12235
z	-8.88643	9.21578	0.32935
μ [Debye]			2.42575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23092722	Eh
Final Single Point Energy	-853.24926373
Nuclear Repulsion	1432.4239984	Eh
Dispersion correction	-0.018336518	Eh

Report data

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