Kinoprene_CONF276_gas

Title:	Kinoprene_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350407
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_CONF276_gas
O	3.678572	-2.200149	1.375369
O	3.397074	-1.644711	-0.772338
C	-4.012177	0.005892	0.377619
C	-3.229888	1.125556	1.085304
C	-3.073725	2.392999	0.246788
C	-2.039175	2.225744	-0.861574
C	-1.882804	3.418891	-1.804549
C	-3.365917	-1.371974	0.593608
C	-5.472446	-0.002647	0.814234
C	-1.409394	4.671711	-1.074351
C	-0.923295	3.068895	-2.937817
C	-2.036451	-1.458896	-0.075240
C	-0.870542	-1.632734	0.551506
C	0.443014	-1.637291	-0.087704
C	0.497278	-1.391559	-1.563015
C	1.509903	-1.850800	0.707589
C	2.922255	-1.872612	0.308909
C	5.083831	-2.209199	1.184434
C	5.653607	-0.869583	1.244297
C	6.145460	0.221443	1.316386
H	-3.996101	0.197970	-0.702342
H	-3.730738	1.365190	2.028110
H	-2.230344	0.777028	1.361422
H	-4.040340	2.678529	-0.184697
H	-2.781372	3.217810	0.901027
H	-2.292129	1.344518	-1.461785
H	-1.066578	2.000743	-0.406867
H	-2.864512	3.631756	-2.245266
H	-4.027897	-2.141928	0.182176
H	-3.273232	-1.577157	1.664409
H	-6.060629	-0.724488	0.245331
H	-5.563818	-0.258816	1.872025
H	-5.930384	0.978111	0.675013
H	-1.273988	5.503763	-1.766885
H	-0.449930	4.494818	-0.582093
H	-2.116140	4.998925	-0.311631
H	-0.816591	3.895197	-3.642127
H	0.071655	2.837012	-2.550366
H	-1.267503	2.199244	-3.500382
H	-2.049667	-1.322259	-1.152951
H	-0.878703	-1.768195	1.629452
H	1.505744	-1.415355	-1.955730
H	0.061492	-0.417118	-1.794256
H	-0.097597	-2.139506	-2.090385
H	1.333093	-2.024035	1.762546
H	5.353758	-2.686408	0.239590
H	5.484719	-2.816288	1.996780
H	6.568475	1.195260	1.372261

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	1.418200
O1	C17	1.347825
O2	C17	1.202700
C3	C4	1.538324
C3	C8	1.537146
C3	H21	1.097027
C3	C9	1.524169
C4	C5	1.527713
C4	H22	1.094147
C4	H23	1.093984
C5	C6	1.525364
C5	H25	1.092617
C5	H24	1.096381
C6	C7	1.528808
C6	H26	1.095809
C6	H27	1.096963
C7	C10	1.525406
C7	H28	1.096947
C7	C11	1.525599
C8	H30	1.094214
C8	C12	1.490769
C8	H29	1.095593
C9	H33	1.091318
C9	H32	1.092197
C9	H31	1.091176
C10	H34	1.090985
C10	H36	1.090092
C10	H35	1.092786
C11	H39	1.091445
C11	H37	1.090969
C11	H38	1.092618
C12	H40	1.086419
C12	C13	1.335056
C13	C14	1.460835
C13	H41	1.086455
C14	C16	1.347713
C14	C15	1.496620
C15	H43	1.092207
C15	H42	1.082495
C15	H44	1.091522
C16	H45	1.083608
C16	C17	1.467706
C18	H47	1.090493
C18	H46	1.092392
C18	C19	1.456983
C19	C20	1.198939
C20	H48	1.063195

Total SCF energy

	Value	Units
Total Energy	-853.22733927	Eh
Nuclear Repulsion	1492.99277962	Eh
Electronic Energy	-2346.22011889	Eh
One Electron Energy	-4120.08862341	Eh
Two Electron Energy	1773.86850452	Eh
Potential Energy	-1702.41759994	Eh
Kinetic Energy	849.19026067	Eh
Virial Ratio	2.00475403
Dispersion correction	-0.020540904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.42352	33.56256	-0.86096
y	21.10781	-21.09727	0.01054
z	-8.02913	8.34983	0.32070
μ [Debye]			2.33543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22733927	Eh
Final Single Point Energy	-853.24788017
Nuclear Repulsion	1492.99277962	Eh
Dispersion correction	-0.020540904	Eh

Report data

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