Kinoprene_CONF106_gas

Title:	Kinoprene_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350485
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_CONF106_gas
O	3.258560	-1.201943	1.214058
O	2.985788	-1.539788	-0.979552
C	-3.941650	0.233884	0.058438
C	-3.059844	1.050978	1.012113
C	-2.705946	2.451835	0.513817
C	-1.737000	2.486434	-0.669824
C	-0.385541	1.800535	-0.452030
C	-3.692391	-1.280949	0.222629
C	-5.416407	0.568294	0.252665
C	0.459215	1.871248	-1.719946
C	0.382077	2.381334	0.730218
C	-2.380276	-1.650918	-0.380251
C	-1.251416	-1.852277	0.303952
C	0.079105	-1.920901	-0.294194
C	0.172156	-2.105060	-1.776788
C	1.124089	-1.708063	0.529869
C	2.517581	-1.499813	0.127794
C	4.595019	-0.792670	0.973653
C	4.657175	0.571362	0.463666
C	4.705056	1.700646	0.063433
H	-3.677877	0.492501	-0.974097
H	-3.575709	1.130454	1.974921
H	-2.133782	0.511105	1.222132
H	-3.619679	2.985443	0.232872
H	-2.283261	3.023441	1.344133
H	-1.560009	3.533755	-0.939907
H	-2.214936	2.037813	-1.547368
H	-0.566096	0.742203	-0.244287
H	-4.496144	-1.834209	-0.272463
H	-3.728307	-1.547695	1.283074
H	-6.042654	0.069397	-0.488417
H	-5.761359	0.259002	1.241827
H	-5.596169	1.640648	0.163611
H	-0.069700	1.449353	-2.577190
H	1.393762	1.319286	-1.604586
H	0.711835	2.904807	-1.969670
H	-0.150424	2.253381	1.673693
H	1.354143	1.897011	0.839910
H	0.559754	3.451513	0.595418
H	-2.347000	-1.630322	-1.465765
H	-1.291380	-1.842267	1.389603
H	-0.116849	-1.183249	-2.287882
H	-0.515356	-2.885703	-2.103234
H	1.172455	-2.358494	-2.104738
H	0.926792	-1.582403	1.587808
H	5.103835	-1.471547	0.285634
H	5.096361	-0.851054	1.940005
H	4.741988	2.697736	-0.303862

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	1.418246
O1	C17	1.348238
O2	C17	1.202926
C3	C8	1.543958
C3	H21	1.096625
C3	C4	1.534510
C3	C9	1.524619
C4	H23	1.092319
C4	C5	1.528379
C4	H22	1.095186
C5	H24	1.094795
C5	H25	1.093079
C5	C6	1.530052
C6	C7	1.531122
C6	H26	1.095971
C6	H27	1.095339
C7	C10	1.525196
C7	C11	1.524557
C7	H28	1.093537
C8	H30	1.094069
C8	C12	1.490633
C8	H29	1.094181
C9	H33	1.090957
C9	H32	1.092289
C9	H31	1.091002
C10	H36	1.092897
C10	H34	1.092069
C10	H35	1.091489
C11	H39	1.093171
C11	H37	1.090905
C11	H38	1.091565
C12	H40	1.086219
C12	C13	1.335292
C13	H41	1.086432
C13	C14	1.460402
C14	C15	1.496883
C14	C16	1.347728
C15	H44	1.082764
C15	H42	1.092921
C15	H43	1.090249
C16	C17	1.465214
C16	H45	1.083490
C18	C19	1.457578
C18	H47	1.090224
C18	H46	1.092308
C19	C20	1.199067
C20	H48	1.063230

Total SCF energy

	Value	Units
Total Energy	-853.22473474	Eh
Nuclear Repulsion	1599.61149674	Eh
Electronic Energy	-2452.83623149	Eh
One Electron Energy	-4333.42389541	Eh
Two Electron Energy	1880.58766393	Eh
Potential Energy	-1702.41708714	Eh
Kinetic Energy	849.19235240	Eh
Virial Ratio	2.00474849
Dispersion correction	-0.025598268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.85568	26.12553	-0.73015
y	14.31036	-14.20918	0.10118
z	-2.92536	3.26607	0.34070
μ [Debye]			2.06409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22473474	Eh
Final Single Point Energy	-853.25033301
Nuclear Repulsion	1599.61149674	Eh
Dispersion correction	-0.025598268	Eh

Report data

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