Kinoprene_CONF350_gas

Title:	Kinoprene_CONF350_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350384
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_CONF350_gas
O	3.736036	-1.749924	1.407905
O	3.321225	-2.637014	-0.602635
C	-4.004367	-0.113032	-0.310822
C	-3.087060	1.055506	-0.685552
C	-2.595914	1.907487	0.480107
C	-1.529394	2.924503	0.080173
C	-1.923903	3.918958	-1.014417
C	-3.315845	-1.142842	0.600167
C	-5.314085	0.354925	0.314938
C	-3.160098	4.728285	-0.639467
C	-0.752098	4.842539	-1.329465
C	-2.044840	-1.667309	0.023392
C	-0.844009	-1.540160	0.593880
C	0.421575	-2.010203	0.035539
C	0.380170	-2.714847	-1.284128
C	1.534667	-1.763761	0.754794
C	2.916177	-2.111771	0.400581
C	5.123375	-1.973172	1.218610
C	5.743995	-0.938925	0.401137
C	6.283987	-0.080144	-0.238120
H	-4.253130	-0.627566	-1.247073
H	-2.217963	0.666786	-1.226335
H	-3.622533	1.687742	-1.400677
H	-3.438026	2.416466	0.957187
H	-2.163297	1.264728	1.251948
H	-0.636625	2.380130	-0.246138
H	-1.227238	3.487763	0.970322
H	-2.151669	3.356701	-1.926984
H	-4.009570	-1.976526	0.756215
H	-3.132065	-0.713316	1.588735
H	-5.152947	0.833150	1.282517
H	-5.823300	1.075071	-0.327433
H	-5.996184	-0.481431	0.475848
H	-2.996227	5.287817	0.284870
H	-4.037483	4.097155	-0.490997
H	-3.409615	5.449656	-1.419092
H	-0.479589	5.442895	-0.458323
H	0.132179	4.277837	-1.629208
H	-0.994341	5.531523	-2.140085
H	-2.133170	-2.163594	-0.939246
H	-0.781470	-1.034580	1.553607
H	-0.037513	-2.055100	-2.047090
H	-0.275488	-3.585277	-1.223169
H	1.356998	-3.042202	-1.616709
H	1.425127	-1.247890	1.701377
H	5.311779	-2.955868	0.779957
H	5.559286	-1.960030	2.218279
H	6.750714	0.677045	-0.820599

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	1.417879
O1	C17	1.348259
O2	C17	1.202658
C3	C9	1.525097
C3	C4	1.532108
C3	H21	1.096902
C3	C8	1.537684
C4	H22	1.094933
C4	H23	1.094467
C4	C5	1.525076
C5	C6	1.527002
C5	H25	1.093634
C5	H24	1.093534
C6	H27	1.095867
C6	C7	1.530590
C6	H26	1.095380
C7	C10	1.524394
C7	H28	1.095805
C7	C11	1.524921
C8	H29	1.095735
C8	H30	1.093405
C8	C12	1.491036
C9	H32	1.091124
C9	H31	1.091272
C9	H33	1.091166
C10	H35	1.090950
C10	H36	1.091077
C10	H34	1.092853
C11	H37	1.092509
C11	H39	1.091094
C11	H38	1.091183
C12	H40	1.086634
C12	C13	1.335522
C13	H41	1.086553
C13	C14	1.460954
C14	C16	1.347974
C14	C15	1.496582
C15	H44	1.082573
C15	H42	1.091713
C15	H43	1.091445
C16	C17	1.468042
C16	H45	1.083578
C18	H47	1.090655
C18	H46	1.092522
C18	C19	1.457085
C19	C20	1.199060
C20	H48	1.063227

Total SCF energy

	Value	Units
Total Energy	-853.22871073	Eh
Nuclear Repulsion	1481.01172450	Eh
Electronic Energy	-2334.24043523	Eh
One Electron Energy	-4096.11514095	Eh
Two Electron Energy	1761.87470572	Eh
Potential Energy	-1702.41280520	Eh
Kinetic Energy	849.18409447	Eh
Virial Ratio	2.00476294
Dispersion correction	-0.020144794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.96132	35.14086	-0.82046
y	24.38616	-24.18665	0.19951
z	-5.02604	5.31161	0.28557
μ [Debye]			2.26563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22871073	Eh
Final Single Point Energy	-853.24885552
Nuclear Repulsion	1481.0117245	Eh
Dispersion correction	-0.020144794	Eh

Report data

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