Kinoprene_CONF576_gas

Title:	Kinoprene_CONF576_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350345
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_CONF576_gas
O	4.249741	-2.172727	1.569408
O	3.685950	-3.426574	-0.192780
C	-2.928087	0.491681	-0.173274
C	-4.096597	1.227641	0.487378
C	-4.443706	2.590529	-0.106881
C	-3.283716	3.579429	-0.085097
C	-3.653067	5.013173	-0.467706
C	-2.658946	-0.815771	0.591360
C	-3.174265	0.242306	-1.656157
C	-2.443731	5.928546	-0.308114
C	-4.207227	5.107627	-1.885883
C	-1.474137	-1.571901	0.086938
C	-0.280431	-1.563848	0.685823
C	0.918330	-2.252975	0.215526
C	0.804256	-3.077568	-1.028164
C	2.042739	-2.079250	0.938295
C	3.368013	-2.648959	0.667781
C	5.596436	-2.593152	1.423834
C	6.286058	-1.890447	0.349704
C	6.880886	-1.303834	-0.510210
H	-2.026185	1.105719	-0.075171
H	-4.984045	0.586009	0.446658
H	-3.868981	1.358450	1.551089
H	-4.816487	2.465828	-1.126736
H	-5.280293	3.008441	0.462456
H	-2.486560	3.235871	-0.754421
H	-2.845489	3.585987	0.919578
H	-4.431692	5.355945	0.224769
H	-3.550726	-1.449819	0.531324
H	-2.516183	-0.578984	1.649396
H	-2.330948	-0.263044	-2.127595
H	-4.062203	-0.376399	-1.808845
H	-3.325714	1.174429	-2.201016
H	-1.635612	5.627831	-0.978962
H	-2.052275	5.902219	0.710076
H	-2.693369	6.965138	-0.539505
H	-5.126212	4.534762	-2.010838
H	-4.432872	6.141498	-2.151399
H	-3.482026	4.733963	-2.613247
H	-1.608452	-2.134184	-0.831378
H	-0.170810	-0.994665	1.604997
H	0.046296	-3.851822	-0.896125
H	1.736357	-3.555071	-1.302543
H	0.478279	-2.452694	-1.861880
H	1.992203	-1.441553	1.812871
H	5.659694	-3.671599	1.260570
H	6.075198	-2.366883	2.376987
H	7.398035	-0.791775	-1.285355

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	1.418286
O1	C17	1.348025
O2	C17	1.202636
C3	C9	1.523724
C3	C8	1.538354
C3	C4	1.530854
C3	H21	1.095488
C4	H22	1.095862
C4	H23	1.095628
C4	C5	1.526791
C5	H25	1.094839
C5	H24	1.092987
C5	C6	1.524459
C6	H27	1.096110
C6	C7	1.529193
C6	H26	1.096122
C7	H28	1.096937
C7	C10	1.525081
C7	C11	1.525530
C8	H29	1.095853
C8	H30	1.093567
C8	C12	1.493301
C9	H31	1.090328
C9	H33	1.090258
C9	H32	1.092952
C10	H36	1.091047
C10	H34	1.092485
C10	H35	1.091165
C11	H39	1.092977
C11	H38	1.091010
C11	H37	1.090102
C12	H40	1.085130
C12	C13	1.335538
C13	H41	1.086677
C13	C14	1.460515
C14	C15	1.496573
C14	C16	1.347914
C15	H43	1.082638
C15	H44	1.091701
C15	H42	1.091516
C16	H45	1.083556
C16	C17	1.467684
C18	H47	1.090372
C18	H46	1.092568
C18	C19	1.457096
C19	C20	1.198911
C20	H48	1.063248

Total SCF energy

	Value	Units
Total Energy	-853.22911788	Eh
Nuclear Repulsion	1425.59895002	Eh
Electronic Energy	-2278.82806790	Eh
One Electron Energy	-3985.23117598	Eh
Two Electron Energy	1706.40310808	Eh
Potential Energy	-1702.41722863	Eh
Kinetic Energy	849.18811076	Eh
Virial Ratio	2.00475867
Dispersion correction	-0.018806345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.59910	40.78907	-0.81003
y	30.26081	-29.73390	0.52691
z	-8.78211	9.06680	0.28469
μ [Debye]			2.56057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22911788	Eh
Final Single Point Energy	-853.24792422
Nuclear Repulsion	1425.59895002	Eh
Dispersion correction	-0.018806345	Eh

Report data

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