Kinoprene_CONF303_gas

Title:	Kinoprene_CONF303_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350399
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_CONF303_gas
O	3.810247	-0.372787	0.409225
O	3.254519	-2.112057	-0.880271
C	-4.253460	-0.450424	0.052432
C	-3.611577	0.490464	-0.972569
C	-2.977914	1.755269	-0.403328
C	-2.222329	2.541197	-1.470757
C	-1.418908	3.744068	-0.964642
C	-3.251527	-0.945854	1.109603
C	-5.469293	0.167688	0.733886
C	-2.303078	4.800731	-0.310098
C	-0.283880	3.327742	-0.032002
C	-2.019268	-1.537071	0.514365
C	-0.788289	-1.050639	0.693558
C	0.434553	-1.573898	0.091035
C	0.316572	-2.782760	-0.783093
C	1.579042	-0.917951	0.368808
C	2.924967	-1.239523	-0.120652
C	5.174435	-0.571118	0.075800
C	5.781083	-1.649058	0.846324
C	6.304432	-2.517330	1.486499
H	-4.599405	-1.330226	-0.503641
H	-2.844396	-0.061883	-1.524453
H	-4.367738	0.767558	-1.714675
H	-3.745677	2.386229	0.053214
H	-2.286665	1.486151	0.398959
H	-2.930764	2.882017	-2.233652
H	-1.535246	1.859684	-1.983957
H	-0.960391	4.201869	-1.848335
H	-3.752985	-1.700546	1.725526
H	-2.985332	-0.130730	1.788104
H	-6.207502	0.497118	0.001200
H	-5.959759	-0.549325	1.394357
H	-5.197108	1.033324	1.340403
H	-2.744528	4.436987	0.619664
H	-3.120242	5.103136	-0.967632
H	-1.729691	5.696153	-0.065373
H	-0.660471	2.929313	0.912282
H	0.346676	2.560914	-0.486273
H	0.354505	4.178182	0.212191
H	-2.168487	-2.403951	-0.123621
H	-0.667176	-0.178882	1.330973
H	-0.340652	-2.570947	-1.628755
H	-0.138317	-3.603313	-0.225288
H	1.270866	-3.117160	-1.169562
H	1.527225	-0.058645	1.027188
H	5.670195	0.372163	0.307996
H	5.297698	-0.765020	-0.992535
H	6.753069	-3.299772	2.050085

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	1.418279
O1	C17	1.347487
O2	C17	1.202889
C3	C4	1.532289
C3	H21	1.096789
C3	C9	1.524694
C3	C8	1.538483
C4	H23	1.095117
C4	H22	1.094637
C4	C5	1.524892
C5	C6	1.525777
C5	H24	1.093618
C5	H25	1.092664
C6	C7	1.532494
C6	H26	1.095467
C6	H27	1.095407
C7	H28	1.095780
C7	C11	1.526903
C7	C10	1.525359
C8	C12	1.490741
C8	H29	1.095619
C8	H30	1.093458
C9	H32	1.091277
C9	H31	1.091011
C9	H33	1.091455
C10	H34	1.091625
C10	H36	1.091074
C10	H35	1.091585
C11	H39	1.091061
C11	H38	1.091782
C11	H37	1.091897
C12	H40	1.086634
C12	C13	1.335678
C13	C14	1.460197
C13	H41	1.086704
C14	C16	1.348065
C14	C15	1.496451
C15	H44	1.082524
C15	H42	1.091766
C15	H43	1.091502
C16	H45	1.083769
C16	C17	1.467819
C18	H47	1.092763
C18	H46	1.090629
C18	C19	1.457286
C19	C20	1.199006
C20	H48	1.063541

Total SCF energy

	Value	Units
Total Energy	-853.22807663	Eh
Nuclear Repulsion	1505.17630618	Eh
Electronic Energy	-2358.40438281	Eh
One Electron Energy	-4144.45188562	Eh
Two Electron Energy	1786.04750281	Eh
Potential Energy	-1702.41282024	Eh
Kinetic Energy	849.18474361	Eh
Virial Ratio	2.00476143
Dispersion correction	-0.021041933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.46882	34.67111	-0.79772
y	19.29491	-18.91751	0.37740
z	-2.27771	2.46273	0.18502
μ [Debye]			2.29186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22807663	Eh
Final Single Point Energy	-853.24911856
Nuclear Repulsion	1505.17630618	Eh
Dispersion correction	-0.021041933	Eh

Report data

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