Kinoprene_CONF207_gas

Title:	Kinoprene_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350437
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_CONF207_gas
O	3.724708	-1.898158	1.433184
O	3.387862	-2.036319	-0.772824
C	-4.060188	-0.149241	0.042239
C	-3.240848	1.122526	0.265795
C	-3.705840	2.321763	-0.551419
C	-2.839156	3.566608	-0.368838
C	-1.350039	3.402166	-0.687217
C	-3.341808	-1.377213	0.627119
C	-5.466746	-0.039993	0.619629
C	-1.115123	2.854049	-2.090640
C	-0.625747	4.731560	-0.502249
C	-2.030434	-1.638460	-0.032623
C	-0.847865	-1.632505	0.587646
C	0.450444	-1.825913	-0.053022
C	0.470319	-2.025255	-1.536084
C	1.535870	-1.792892	0.745291
C	2.939872	-1.923186	0.337515
C	5.124884	-1.964069	1.216804
C	5.681777	-0.684440	0.798019
C	6.163187	0.366681	0.480713
H	-4.149052	-0.306627	-1.040947
H	-3.250078	1.374702	1.333422
H	-2.196877	0.911119	0.021307
H	-3.735284	2.043399	-1.609926
H	-4.734641	2.582427	-0.288073
H	-2.937419	3.919271	0.663565
H	-3.243257	4.368123	-0.997524
H	-0.918147	2.693181	0.027585
H	-3.987602	-2.252897	0.497053
H	-3.206339	-1.247329	1.705500
H	-6.043653	-0.948221	0.438243
H	-5.433462	0.119209	1.699812
H	-6.022711	0.788995	0.181981
H	-0.048732	2.785857	-2.310709
H	-1.566571	3.501924	-2.846164
H	-1.534216	1.855080	-2.220518
H	0.447575	4.626451	-0.666727
H	-0.994689	5.481444	-1.205962
H	-0.767753	5.127858	0.504603
H	-2.073860	-1.815593	-1.103938
H	-0.828413	-1.451639	1.658720
H	0.033143	-1.157912	-2.034820
H	-0.139724	-2.888952	-1.806812
H	1.468819	-2.173975	-1.926975
H	1.382830	-1.646302	1.807967
H	5.377573	-2.735388	0.485496
H	5.553507	-2.254869	2.176396
H	6.583351	1.297098	0.183964

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	1.347993
O1	C18	1.418329
O2	C17	1.202642
C3	C4	1.529277
C3	H21	1.098162
C3	C9	1.524375
C3	C8	1.538203
C4	H22	1.097044
C4	C5	1.523885
C4	H23	1.092860
C5	H25	1.093494
C5	C6	1.527781
C5	H24	1.094893
C6	C7	1.531625
C6	H26	1.095392
C6	H27	1.095888
C7	C10	1.524865
C7	C11	1.525156
C7	H28	1.095506
C8	H29	1.095805
C8	H30	1.094590
C8	C12	1.491044
C9	H31	1.091146
C9	H32	1.092359
C9	H33	1.089887
C10	H35	1.092870
C10	H36	1.091076
C10	H34	1.090995
C11	H38	1.092546
C11	H37	1.090927
C11	H39	1.091315
C12	H40	1.086728
C12	C13	1.335380
C13	H41	1.086412
C13	C14	1.460640
C14	C15	1.496531
C14	C16	1.347792
C15	H44	1.082551
C15	H43	1.091521
C15	H42	1.091854
C16	H45	1.083601
C16	C17	1.467815
C18	H47	1.090458
C18	H46	1.092518
C18	C19	1.457038
C19	C20	1.198872
C20	H48	1.063143

Total SCF energy

	Value	Units
Total Energy	-853.22948193	Eh
Nuclear Repulsion	1486.28084085	Eh
Electronic Energy	-2339.51032278	Eh
One Electron Energy	-4106.66992032	Eh
Two Electron Energy	1767.15959754	Eh
Potential Energy	-1702.41781774	Eh
Kinetic Energy	849.18833581	Eh
Virial Ratio	2.00475883
Dispersion correction	-0.019835436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.70591	33.89437	-0.81154
y	21.17815	-21.12259	0.05556
z	-6.50052	6.86456	0.36404
μ [Debye]			2.26520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22948193	Eh
Final Single Point Energy	-853.24931737
Nuclear Repulsion	1486.28084085	Eh
Dispersion correction	-0.019835436	Eh

Report data

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