Kinoprene_CONF620_gas

Title:	Kinoprene_CONF620_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350333
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_CONF620_gas
O	3.428779	-0.324524	0.473641
O	3.208868	-2.539266	0.688266
C	-3.652376	-0.048746	-0.676560
C	-3.558868	0.628713	0.697489
C	-3.200254	2.113437	0.661413
C	-1.747309	2.373697	0.274583
C	-1.290932	3.827315	0.407409
C	-3.536047	-1.567993	-0.553264
C	-4.957292	0.317078	-1.377789
C	0.211985	3.931168	0.169110
C	-2.047513	4.757640	-0.534855
C	-2.192107	-2.124978	-0.202372
C	-1.040591	-1.449778	-0.160519
C	0.267410	-2.013068	0.164769
C	0.349148	-3.480108	0.446802
C	1.305572	-1.153022	0.188692
C	2.710402	-1.465779	0.474480
C	4.825344	-0.450116	0.685332
C	5.530413	-0.886026	-0.513025
C	6.129047	-1.218518	-1.497136
H	-2.832346	0.303193	-1.312024
H	-4.521367	0.499996	1.204473
H	-2.824512	0.111091	1.321563
H	-3.875641	2.645557	-0.014629
H	-3.378292	2.539901	1.653591
H	-1.564985	2.046210	-0.756152
H	-1.105550	1.750095	0.907709
H	-1.492731	4.147852	1.436734
H	-3.847432	-2.037500	-1.494889
H	-4.264019	-1.925654	0.185748
H	-4.999265	-0.098431	-2.385664
H	-5.818473	-0.065910	-0.825148
H	-5.079516	1.396885	-1.466878
H	0.567767	4.954504	0.297484
H	0.469845	3.619079	-0.845803
H	0.772362	3.298102	0.859083
H	-1.692639	5.785125	-0.441854
H	-1.907048	4.455442	-1.575687
H	-3.119214	4.766879	-0.335122
H	-2.187121	-3.188568	0.015999
H	-1.043208	-0.387342	-0.377254
H	-0.004361	-4.046919	-0.416433
H	-0.302889	-3.736702	1.283906
H	1.354011	-3.807543	0.681398
H	1.106786	-0.109289	-0.026227
H	5.042325	-1.131845	1.511029
H	5.166443	0.545644	0.970507
H	6.651624	-1.526779	-2.370169

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	1.418090
O1	C17	1.348529
O2	C17	1.202725
C3	C4	1.534831
C3	C8	1.528675
C3	H21	1.095502
C3	C9	1.525895
C4	C5	1.527845
C4	H23	1.093929
C4	H22	1.095447
C5	C6	1.525917
C5	H24	1.093770
C5	H25	1.094526
C6	C7	1.529355
C6	H26	1.096770
C6	H27	1.096167
C7	C10	1.525232
C7	H28	1.096803
C7	C11	1.525051
C8	H30	1.097271
C8	C12	1.496507
C8	H29	1.097294
C9	H32	1.092577
C9	H31	1.090973
C9	H33	1.090348
C10	H34	1.090998
C10	H35	1.092675
C10	H36	1.091264
C11	H39	1.090193
C11	H38	1.092879
C11	H37	1.091013
C12	H40	1.085787
C12	C13	1.335528
C13	C14	1.460813
C13	H41	1.084321
C14	C16	1.348344
C14	C15	1.496138
C15	H44	1.082589
C15	H43	1.091667
C15	H42	1.091521
C16	C17	1.467324
C16	H45	1.084013
C18	H46	1.092525
C18	H47	1.090510
C18	C19	1.457120
C19	C20	1.198911
C20	H48	1.063155

Total SCF energy

	Value	Units
Total Energy	-853.22750167	Eh
Nuclear Repulsion	1504.10215496	Eh
Electronic Energy	-2357.32965663	Eh
One Electron Energy	-4142.27730574	Eh
Two Electron Energy	1784.94764911	Eh
Potential Energy	-1702.40618282	Eh
Kinetic Energy	849.17868115	Eh
Virial Ratio	2.00476793
Dispersion correction	-0.020472558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.52185	31.61946	-0.90239
y	19.44932	-19.02344	0.42588
z	-2.16356	2.12960	-0.03396
μ [Debye]			2.53777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22750167	Eh
Final Single Point Energy	-853.24797422
Nuclear Repulsion	1504.10215496	Eh
Dispersion correction	-0.020472558	Eh

Report data

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