Kinoprene_CONF107_gas

Title:	Kinoprene_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350484
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_CONF107_gas
O	3.742344	-0.499773	1.263784
O	3.357788	-0.837976	-0.912098
C	-4.387613	-0.210037	0.249612
C	-4.209762	1.202323	0.816164
C	-2.911605	1.936885	0.493840
C	-2.679568	2.162073	-0.995765
C	-1.548482	3.140648	-1.317597
C	-3.335099	-1.208175	0.766150
C	-5.787143	-0.716209	0.591049
C	-0.191854	2.636145	-0.837201
C	-1.505262	3.434999	-2.813202
C	-2.031066	-1.187090	0.041409
C	-0.834978	-1.048940	0.618031
C	0.448832	-1.038625	-0.076404
C	0.443193	-1.287611	-1.551978
C	1.545449	-0.806288	0.671978
C	2.935772	-0.731742	0.209032
C	5.133231	-0.428229	0.995975
C	5.731290	-1.740471	0.788307
C	6.248601	-2.811497	0.639135
H	-4.310311	-0.165399	-0.843328
H	-5.047116	1.814172	0.462749
H	-4.324485	1.147464	1.904794
H	-2.948595	2.911077	0.992944
H	-2.062443	1.410296	0.931860
H	-3.606294	2.538322	-1.444799
H	-2.470553	1.208043	-1.493858
H	-1.765985	4.080980	-0.795816
H	-3.746113	-2.219126	0.657785
H	-3.178717	-1.061759	1.839671
H	-5.912572	-0.823646	1.671036
H	-6.556133	-0.026959	0.240052
H	-5.984251	-1.689054	0.138318
H	0.075155	1.699857	-1.332162
H	-0.170508	2.453363	0.237028
H	0.596455	3.356612	-1.060759
H	-1.293826	2.528085	-3.384908
H	-2.454857	3.836321	-3.171290
H	-0.727894	4.161314	-3.054987
H	-2.095550	-1.319216	-1.035142
H	-0.795007	-0.909347	1.694948
H	0.005816	-2.265428	-1.761999
H	1.433400	-1.253332	-1.988325
H	-0.180641	-0.547256	-2.057094
H	1.412469	-0.654190	1.736532
H	5.573270	0.040609	1.876697
H	5.338232	0.211450	0.134134
H	6.696830	-3.764487	0.493881

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	1.347913
O1	C18	1.418241
O2	C17	1.202629
C3	C4	1.532114
C3	C9	1.526916
C3	H21	1.096579
C3	C8	1.539765
C4	C5	1.526003
C4	H22	1.095638
C4	H23	1.096032
C5	C6	1.524295
C5	H25	1.090978
C5	H24	1.095227
C6	H26	1.096365
C6	H27	1.096338
C6	C7	1.529882
C7	C11	1.524908
C7	H28	1.097172
C7	C10	1.525039
C8	H29	1.096676
C8	H30	1.094687
C8	C12	1.492044
C9	H31	1.092542
C9	H33	1.090983
C9	H32	1.090692
C10	H36	1.091092
C10	H34	1.092207
C10	H35	1.089877
C11	H37	1.092724
C11	H38	1.091337
C11	H39	1.091006
C12	H40	1.086544
C12	C13	1.334992
C13	H41	1.086662
C13	C14	1.459628
C14	C15	1.496444
C14	C16	1.347822
C15	H42	1.091574
C15	H43	1.082628
C15	H44	1.091987
C16	C17	1.467268
C16	H45	1.083556
C18	H47	1.092696
C18	H46	1.090465
C18	C19	1.456976
C19	C20	1.198733
C20	H48	1.063108

Total SCF energy

	Value	Units
Total Energy	-853.22723885	Eh
Nuclear Repulsion	1527.75605102	Eh
Electronic Energy	-2380.98328986	Eh
One Electron Energy	-4189.64405920	Eh
Two Electron Energy	1808.66076934	Eh
Potential Energy	-1702.41789722	Eh
Kinetic Energy	849.19065837	Eh
Virial Ratio	2.00475344
Dispersion correction	-0.022520701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.20419	34.36583	-0.83836
y	14.59798	-14.46091	0.13708
z	-6.80236	7.20265	0.40029
μ [Debye]			2.38695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22723885	Eh
Final Single Point Energy	-853.24975955
Nuclear Repulsion	1527.75605102	Eh
Dispersion correction	-0.022520701	Eh

Report data

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