Kinoprene_CONF191_gas

Title:	Kinoprene_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350443
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_CONF191_gas
O	4.320158	-3.277767	-0.124668
O	4.864254	-1.243099	0.628419
C	-2.634524	0.877735	0.009144
C	-4.150666	0.743726	0.175276
C	-4.999991	1.608585	-0.752458
C	-4.740265	3.103856	-0.612952
C	-5.706773	3.992773	-1.397333
C	-1.932633	-0.070405	0.994250
C	-2.186028	0.611301	-1.422248
C	-5.466428	5.461999	-1.066975
C	-5.605731	3.761217	-2.901855
C	-0.449326	0.081390	1.014517
C	0.410876	-0.890588	0.700606
C	1.867520	-0.784834	0.712940
C	2.466543	0.532785	1.091901
C	2.560380	-1.891209	0.377183
C	4.019273	-2.044614	0.328930
C	5.695641	-3.614481	-0.204703
C	6.245997	-4.010722	1.084712
C	6.713878	-4.369888	2.128486
H	-2.344738	1.901798	0.274530
H	-4.425835	-0.306338	0.025005
H	-4.411241	0.976066	1.213739
H	-4.849637	1.291895	-1.787580
H	-6.054522	1.410583	-0.535131
H	-3.716727	3.339659	-0.927144
H	-4.796421	3.372430	0.448193
H	-6.726263	3.739166	-1.081674
H	-2.198756	-1.104948	0.755093
H	-2.321531	0.124846	2.000253
H	-2.616509	1.327956	-2.122109
H	-1.102169	0.673229	-1.520646
H	-2.487124	-0.388045	-1.746772
H	-5.570215	5.654083	0.002161
H	-6.172814	6.109579	-1.588403
H	-4.460456	5.770756	-1.360849
H	-5.857632	2.738251	-3.181646
H	-6.281899	4.420666	-3.448053
H	-4.592497	3.962343	-3.258817
H	-0.076983	1.061054	1.301393
H	0.008043	-1.858007	0.413950
H	2.163099	0.804256	2.104796
H	2.096280	1.316680	0.428698
H	3.548367	0.529766	1.051357
H	2.001472	-2.780849	0.112136
H	6.282040	-2.792031	-0.620928
H	5.749633	-4.453463	-0.899400
H	7.122346	-4.675442	3.061277

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	1.347943
O1	C18	1.418357
O2	C17	1.202544
C3	C4	1.531093
C3	H21	1.096864
C3	C8	1.536898
C3	C9	1.523489
C4	H23	1.095576
C4	H22	1.095871
C4	C5	1.526442
C5	C6	1.524059
C5	H24	1.092875
C5	H25	1.094747
C6	H27	1.096045
C6	H26	1.096335
C6	C7	1.529564
C7	C11	1.525586
C7	C10	1.524968
C7	H28	1.096958
C8	H29	1.094667
C8	C12	1.491192
C8	H30	1.096087
C9	H32	1.090077
C9	H31	1.090281
C9	H33	1.093008
C10	H36	1.092553
C10	H34	1.091201
C10	H35	1.090976
C11	H39	1.092939
C11	H38	1.091058
C11	H37	1.090044
C12	H40	1.086590
C12	C13	1.335376
C13	C14	1.460530
C13	H41	1.086437
C14	C15	1.496182
C14	C16	1.347907
C15	H42	1.091664
C15	H44	1.082588
C15	H43	1.091524
C16	C17	1.467730
C16	H45	1.083553
C18	H46	1.092488
C18	H47	1.090601
C18	C19	1.456877
C19	C20	1.198907
C20	H48	1.063160

Total SCF energy

	Value	Units
Total Energy	-853.23021235	Eh
Nuclear Repulsion	1411.92642143	Eh
Electronic Energy	-2265.15663378	Eh
One Electron Energy	-3957.87274769	Eh
Two Electron Energy	1692.71611391	Eh
Potential Energy	-1702.41797138	Eh
Kinetic Energy	849.18775903	Eh
Virial Ratio	2.00476038
Dispersion correction	-0.018883695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.70187	47.69097	-1.01090
y	30.36625	-30.30237	0.06388
z	-10.22527	10.07521	-0.15006
μ [Debye]			2.60274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23021235	Eh
Final Single Point Energy	-853.24909605
Nuclear Repulsion	1411.92642143	Eh
Dispersion correction	-0.018883695	Eh

Report data

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