Kinoprene_CONF10_gas

Title:	Kinoprene_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350491
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_CONF10_gas
O	3.244893	-1.378726	1.300016
O	2.952354	-1.741561	-0.887226
C	-4.346223	-0.036232	0.099085
C	-3.407951	1.083302	0.575731
C	-2.370817	1.541107	-0.445550
C	-1.404355	2.570520	0.127170
C	-0.308510	3.028310	-0.838278
C	-3.782186	-1.439828	0.396733
C	-5.723013	0.091730	0.743969
C	0.436768	4.231427	-0.268632
C	0.675178	1.908433	-1.163002
C	-2.462287	-1.705390	-0.239762
C	-1.307397	-1.789366	0.425587
C	0.012711	-1.889030	-0.188823
C	0.078060	-2.131906	-1.664351
C	1.075965	-1.700223	0.617567
C	2.484094	-1.626359	0.214544
C	4.626911	-1.159667	1.070485
C	4.887360	0.176695	0.550748
C	5.107207	1.283885	0.146754
H	-4.473242	0.056886	-0.986587
H	-4.007104	1.952660	0.865932
H	-2.900149	0.761560	1.492665
H	-1.813672	0.680947	-0.818344
H	-2.886132	1.968299	-1.312796
H	-0.930730	2.161390	1.027695
H	-1.976056	3.443828	0.460789
H	-0.791366	3.342171	-1.771940
H	-4.506923	-2.183318	0.048243
H	-3.704687	-1.563238	1.481484
H	-6.187944	1.045888	0.493742
H	-6.398160	-0.701018	0.417727
H	-5.651737	0.036645	1.832511
H	1.210350	4.582296	-0.953423
H	0.925399	3.977306	0.674871
H	-0.237472	5.067431	-0.075774
H	0.191522	1.047230	-1.624035
H	1.447824	2.248599	-1.853763
H	1.178261	1.554133	-0.260411
H	-2.464077	-1.773907	-1.323943
H	-1.326843	-1.698240	1.507985
H	-0.550243	-2.982246	-1.932457
H	1.085489	-2.316588	-2.015069
H	-0.309812	-1.265900	-2.205897
H	0.893645	-1.534338	1.672696
H	5.042960	-1.910156	0.394356
H	5.105946	-1.277979	2.042846
H	5.295640	2.262137	-0.223941

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	1.417972
O1	C17	1.348476
O2	C17	1.202679
C3	C9	1.525713
C3	C8	1.541692
C3	H21	1.097036
C3	C4	1.536523
C4	H23	1.096425
C4	H22	1.094981
C4	C5	1.525860
C5	H24	1.090533
C5	H25	1.095517
C5	C6	1.523728
C6	H27	1.095815
C6	H26	1.096655
C6	C7	1.530535
C7	C10	1.525591
C7	C11	1.525520
C7	H28	1.096988
C8	H30	1.094496
C8	H29	1.095202
C8	C12	1.489222
C9	H31	1.090501
C9	H33	1.092263
C9	H32	1.091195
C10	H36	1.091190
C10	H35	1.092491
C10	H34	1.091090
C11	H38	1.090800
C11	H37	1.090021
C11	H39	1.092379
C12	H40	1.086345
C12	C13	1.335482
C13	H41	1.086401
C13	C14	1.459492
C14	C15	1.496811
C14	C16	1.347747
C15	H44	1.092558
C15	H43	1.082600
C15	H42	1.090745
C16	H45	1.083538
C16	C17	1.466530
C18	C19	1.457334
C18	H46	1.092466
C18	H47	1.090394
C19	C20	1.198922
C20	H48	1.062967

Total SCF energy

	Value	Units
Total Energy	-853.22689134	Eh
Nuclear Repulsion	1553.40079597	Eh
Electronic Energy	-2406.62768730	Eh
One Electron Energy	-4241.04177830	Eh
Two Electron Energy	1834.41409100	Eh
Potential Energy	-1702.42072125	Eh
Kinetic Energy	849.19382991	Eh
Virial Ratio	2.00474928
Dispersion correction	-0.022708124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.00178	26.19821	-0.80357
y	16.22201	-16.12287	0.09914
z	-3.28539	3.57661	0.29122
μ [Debye]			2.18707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22689134	Eh
Final Single Point Energy	-853.24959946
Nuclear Repulsion	1553.40079597	Eh
Dispersion correction	-0.022708124	Eh

Report data

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