Kinoprene_CONF236_gas

Title:	Kinoprene_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350423
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_CONF236_gas
O	4.672239	-1.885434	1.334295
O	3.677639	-3.749582	0.603021
C	-3.018466	0.143418	-0.165181
C	-4.070652	1.156968	-0.625120
C	-3.713619	2.627299	-0.432674
C	-4.820290	3.549888	-0.930650
C	-4.508064	5.044485	-0.843039
C	-1.718011	0.265646	-0.975499
C	-2.746352	0.222189	1.332931
C	-5.608012	5.854988	-1.520833
C	-4.316135	5.510916	0.596436
C	-0.798932	-0.889234	-0.765097
C	0.429131	-0.800382	-0.248278
C	1.345876	-1.917229	-0.033953
C	0.877048	-3.285076	-0.419469
C	2.550463	-1.624752	0.495235
C	3.642125	-2.561657	0.787715
C	5.838958	-2.633266	1.636366
C	6.651293	-2.890731	0.454265
C	7.346001	-3.089137	-0.502548
H	-3.436247	-0.849523	-0.372758
H	-4.287209	0.980241	-1.684556
H	-5.005485	0.950106	-0.093153
H	-3.515044	2.821564	0.624360
H	-2.787299	2.864946	-0.966526
H	-5.742952	3.345626	-0.373714
H	-5.041546	3.298851	-1.974074
H	-3.572565	5.223965	-1.387101
H	-1.204308	1.199115	-0.729522
H	-1.973670	0.321123	-2.040158
H	-2.269709	1.164965	1.607576
H	-3.671488	0.141269	1.905660
H	-2.083369	-0.578963	1.660086
H	-5.386748	6.923209	-1.502470
H	-6.567050	5.709983	-1.017970
H	-5.736402	5.562492	-2.564307
H	-4.122699	6.583845	0.639489
H	-5.211698	5.315028	1.191256
H	-3.478922	5.013285	1.086222
H	-1.191687	-1.860036	-1.055038
H	0.797319	0.180395	0.039198
H	-0.026829	-3.540902	0.136588
H	1.620208	-4.050701	-0.236184
H	0.614965	-3.306272	-1.478856
H	2.764458	-0.589474	0.732962
H	5.590159	-3.576703	2.128312
H	6.401056	-2.021470	2.343097
H	7.948701	-3.270322	-1.359666

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	1.348022
O1	C18	1.418356
O2	C17	1.202721
C3	C9	1.524661
C3	H21	1.097069
C3	C4	1.531641
C3	C8	1.537120
C4	C5	1.525248
C4	H22	1.095689
C4	H23	1.095305
C5	H25	1.095236
C5	H24	1.092928
C5	C6	1.524425
C6	H26	1.096907
C6	C7	1.529373
C6	H27	1.095768
C7	C11	1.525281
C7	C10	1.525190
C7	H28	1.096984
C8	H29	1.093508
C8	H30	1.096329
C8	C12	1.490880
C9	H33	1.090147
C9	H31	1.091533
C9	H32	1.091074
C10	H34	1.091050
C10	H35	1.092544
C10	H36	1.091273
C11	H37	1.091076
C11	H39	1.090162
C11	H38	1.092802
C12	C13	1.335341
C12	H40	1.086636
C13	H41	1.086337
C13	C14	1.460720
C14	C16	1.347818
C14	C15	1.496472
C15	H42	1.091623
C15	H43	1.082618
C15	H44	1.091530
C16	H45	1.083563
C16	C17	1.468013
C18	H47	1.090742
C18	H46	1.092696
C18	C19	1.457237
C19	C20	1.198948
C20	H48	1.063356

Total SCF energy

	Value	Units
Total Energy	-853.22977924	Eh
Nuclear Repulsion	1407.56860329	Eh
Electronic Energy	-2260.79838253	Eh
One Electron Energy	-3949.16624427	Eh
Two Electron Energy	1688.36786174	Eh
Potential Energy	-1702.41586621	Eh
Kinetic Energy	849.18608697	Eh
Virial Ratio	2.00476184
Dispersion correction	-0.018506780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.60020	46.92139	-0.67881
y	31.74106	-31.06770	0.67336
z	-4.44606	4.39459	-0.05148
μ [Debye]			2.43382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22977924	Eh
Final Single Point Energy	-853.24828602
Nuclear Repulsion	1407.56860329	Eh
Dispersion correction	-0.018506780	Eh

Report data

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