Kinoprene_CONF84_gas

Title:	Kinoprene_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350301
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_CONF84_gas
O	3.674706	-2.089779	1.413120
O	3.336207	-1.904604	-0.789715
C	-4.316178	-0.249152	0.200011
C	-3.778609	1.169341	0.416530
C	-2.668916	1.619431	-0.528627
C	-2.315145	3.090032	-0.339312
C	-1.102029	3.566441	-1.139473
C	-3.379451	-1.350687	0.718972
C	-5.680078	-0.399123	0.868725
C	-1.303962	3.414570	-2.643555
C	-0.772918	5.014051	-0.791314
C	-2.067703	-1.460494	0.018380
C	-0.886136	-1.568405	0.631508
C	0.407638	-1.684511	-0.034800
C	0.425070	-1.633002	-1.530600
C	1.492256	-1.818151	0.754416
C	2.891181	-1.932102	0.327269
C	5.072534	-2.168728	1.186943
C	5.676084	-0.856151	0.997204
C	6.195231	0.216571	0.867214
H	-4.451789	-0.402419	-0.878504
H	-4.614862	1.869007	0.309908
H	-3.442184	1.270362	1.455125
H	-1.770983	1.015783	-0.377022
H	-2.988767	1.441169	-1.560118
H	-2.123499	3.271362	0.724050
H	-3.181824	3.711160	-0.596631
H	-0.245963	2.945807	-0.848013
H	-3.900547	-2.309334	0.604158
H	-3.221370	-1.220278	1.794395
H	-6.397167	0.319651	0.470935
H	-6.095162	-1.397116	0.719892
H	-5.608867	-0.229148	1.945416
H	-1.446435	2.374908	-2.939603
H	-0.441311	3.790812	-3.195460
H	-2.178841	3.977457	-2.978593
H	-0.592055	5.138230	0.277588
H	0.117555	5.359047	-1.318930
H	-1.595303	5.679119	-1.065352
H	-2.112938	-1.471904	-1.067087
H	-0.864503	-1.559096	1.717609
H	-0.026505	-0.701005	-1.876893
H	-0.174157	-2.447884	-1.941096
H	1.424002	-1.702484	-1.941996
H	1.341775	-1.842116	1.827187
H	5.301383	-2.808131	0.331195
H	5.486909	-2.637962	2.079994
H	6.642804	1.173712	0.749655

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	C18	1.418207
O1	C17	1.348275
O2	C17	1.202688
C3	C4	1.532313
C3	H21	1.097759
C3	C8	1.536280
C3	C9	1.526399
C4	C5	1.525556
C4	H22	1.095545
C4	H23	1.096388
C5	C6	1.524356
C5	H25	1.094557
C5	H24	1.092547
C6	C7	1.529338
C6	H27	1.096880
C6	H26	1.095604
C7	H28	1.096806
C7	C11	1.524829
C7	C10	1.525157
C8	H29	1.097145
C8	H30	1.094774
C8	C12	1.491164
C9	H33	1.092349
C9	H32	1.091071
C9	H31	1.090454
C10	H34	1.090339
C10	H36	1.092934
C10	H35	1.091020
C11	H37	1.091184
C11	H38	1.091028
C11	H39	1.092579
C12	H40	1.086469
C12	C13	1.335542
C13	H41	1.086356
C13	C14	1.459897
C14	C15	1.496788
C14	C16	1.348005
C15	H42	1.091997
C15	H44	1.082562
C15	H43	1.091610
C16	H45	1.083539
C16	C17	1.467116
C18	H46	1.092480
C18	H47	1.090609
C18	C19	1.457097
C19	C20	1.198809
C20	H48	1.063137

Total SCF energy

	Value	Units
Total Energy	-853.22871519	Eh
Nuclear Repulsion	1479.57195002	Eh
Electronic Energy	-2332.80066521	Eh
One Electron Energy	-4093.25055248	Eh
Two Electron Energy	1760.44988727	Eh
Potential Energy	-1702.41876622	Eh
Kinetic Energy	849.19005103	Eh
Virial Ratio	2.00475590
Dispersion correction	-0.019517870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.88405	34.03511	-0.84894
y	21.66989	-21.67324	-0.00334
z	-7.29918	7.65962	0.36044
μ [Debye]			2.34429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22871519	Eh
Final Single Point Energy	-853.24823306
Nuclear Repulsion	1479.57195002	Eh
Dispersion correction	-0.019517870	Eh

Report data

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