Kinoprene_CONF81_gas

Title:	Kinoprene_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350305
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_CONF81_gas
O	3.916891	-2.446124	1.606335
O	3.624302	-2.544792	-0.608188
C	-3.739582	-0.120749	0.019286
C	-2.883559	1.132197	0.206585
C	-3.361771	2.349264	-0.576908
C	-2.405942	3.529876	-0.451756
C	-2.864246	4.809406	-1.153846
C	-3.062898	-1.351661	0.642813
C	-5.141588	0.048131	0.594569
C	-1.900654	5.953022	-0.853366
C	-3.010033	4.619564	-2.660390
C	-1.756677	-1.685551	0.006067
C	-0.590068	-1.760475	0.651251
C	0.702237	-2.062774	0.041114
C	0.737016	-2.280441	-1.439173
C	1.768075	-2.118719	0.864096
C	3.162114	-2.387989	0.490993
C	5.305872	-2.668982	1.426687
C	6.016589	-1.457190	1.040946
C	6.624856	-0.466387	0.748286
H	-3.835027	-0.306822	-1.058652
H	-2.834652	1.375139	1.275030
H	-1.854513	0.910956	-0.093424
H	-3.473992	2.067466	-1.628518
H	-4.355515	2.658586	-0.237720
H	-1.421413	3.243130	-0.840618
H	-2.253614	3.747453	0.611096
H	-3.847037	5.080419	-0.749097
H	-3.736965	-2.209051	0.533672
H	-2.931794	-1.195952	1.718398
H	-5.680063	0.869914	0.123127
H	-5.739831	-0.853477	0.454099
H	-5.101003	0.252886	1.666933
H	-2.231629	6.885847	-1.312305
H	-0.902084	5.734008	-1.238571
H	-1.807617	6.127381	0.219747
H	-3.764206	3.874158	-2.913165
H	-3.301310	5.550961	-3.148251
H	-2.065022	4.297805	-3.105284
H	-1.791261	-1.864372	-1.065276
H	-0.580367	-1.575567	1.721788
H	0.078476	-3.107418	-1.711185
H	1.731087	-2.496788	-1.809077
H	0.363663	-1.394089	-1.955458
H	1.604517	-1.950408	1.922078
H	5.489451	-3.456176	0.691782
H	5.671267	-3.017018	2.393350
H	7.153667	0.414937	0.476321

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	C17	1.347982
O1	C18	1.418170
O2	C17	1.202665
C3	C4	1.528964
C3	H21	1.098036
C3	C8	1.536825
C3	C9	1.524825
C4	H23	1.094481
C4	C5	1.524402
C4	H22	1.096808
C5	C6	1.524177
C5	H25	1.094649
C5	H24	1.094480
C6	C7	1.529761
C6	H27	1.095535
C6	H26	1.096692
C7	H28	1.096881
C7	C10	1.525338
C7	C11	1.525440
C8	H29	1.096082
C8	H30	1.094677
C8	C12	1.491020
C9	H33	1.092491
C9	H31	1.089743
C9	H32	1.091111
C10	H34	1.091023
C10	H36	1.091159
C10	H35	1.092471
C11	H39	1.092934
C11	H38	1.091032
C11	H37	1.090093
C12	H40	1.086715
C12	C13	1.335235
C13	H41	1.086432
C13	C14	1.460720
C14	C15	1.496609
C14	C16	1.347754
C15	H43	1.082503
C15	H42	1.091584
C15	H44	1.091587
C16	H45	1.083700
C16	C17	1.468011
C18	H47	1.090449
C18	H46	1.092456
C18	C19	1.456830
C19	C20	1.198887
C20	H48	1.063174

Total SCF energy

	Value	Units
Total Energy	-853.23096044	Eh
Nuclear Repulsion	1433.75183693	Eh
Electronic Energy	-2286.98279737	Eh
One Electron Energy	-4001.59831732	Eh
Two Electron Energy	1714.61551995	Eh
Potential Energy	-1702.41924184	Eh
Kinetic Energy	849.18828140	Eh
Virial Ratio	2.00476064
Dispersion correction	-0.018346844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.93785	38.05721	-0.88064
y	27.84532	-27.71224	0.13307
z	-8.67466	9.00745	0.33279
μ [Debye]			2.41670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23096044	Eh
Final Single Point Energy	-853.24930728
Nuclear Repulsion	1433.75183693	Eh
Dispersion correction	-0.018346844	Eh

Report data

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