Kinoprene_CONF275_gas

Title:	Kinoprene_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350408
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_CONF275_gas
O	3.671877	-2.677343	-0.182835
O	3.410896	-1.007597	1.282794
C	-3.932057	-0.477117	-0.954946
C	-3.983264	0.941319	-0.367260
C	-2.733951	1.778528	-0.631363
C	-2.744127	3.103448	0.120205
C	-1.586522	4.043960	-0.219082
C	-3.354943	-1.513700	0.028046
C	-5.314934	-0.935600	-1.405383
C	-1.777145	5.392313	0.467206
C	-0.231655	3.447902	0.150547
C	-2.022501	-1.157707	0.596940
C	-0.869256	-1.720678	0.226703
C	0.452872	-1.355381	0.728033
C	0.528652	-0.277381	1.763235
C	1.507821	-2.013459	0.206944
C	2.925342	-1.805558	0.524965
C	5.079359	-2.581185	-0.039102
C	5.642564	-1.515359	-0.857677
C	6.125833	-0.660921	-1.546069
H	-3.276857	-0.459669	-1.833843
H	-4.843370	1.474920	-0.784079
H	-4.177126	0.885307	0.710977
H	-1.839161	1.207182	-0.374306
H	-2.660489	1.968693	-1.707730
H	-2.739319	2.908472	1.199985
H	-3.689132	3.619649	-0.083209
H	-1.599139	4.212017	-1.302870
H	-3.292791	-2.480905	-0.477896
H	-4.070471	-1.636813	0.849265
H	-5.292305	-1.946552	-1.815597
H	-6.019516	-0.934761	-0.570436
H	-5.717004	-0.275817	-2.175195
H	-0.981264	6.090556	0.204336
H	-1.770885	5.282904	1.554210
H	-2.726159	5.853018	0.188218
H	-0.017354	2.529284	-0.396451
H	0.578735	4.145432	-0.065554
H	-0.186048	3.218136	1.218502
H	-2.016862	-0.374256	1.348283
H	-0.895247	-2.507072	-0.522663
H	-0.079582	-0.545725	2.628799
H	0.121402	0.654039	1.363904
H	1.540120	-0.086956	2.098534
H	1.315211	-2.777066	-0.537342
H	5.473256	-3.543645	-0.367350
H	5.363847	-2.436959	1.005586
H	6.542872	0.103266	-2.155710

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	1.418066
O1	C17	1.348445
O2	C17	1.202834
C3	C4	1.536215
C3	H21	1.096381
C3	C9	1.524942
C3	C8	1.540727
C4	C5	1.526909
C4	H22	1.094646
C4	H23	1.096957
C5	H25	1.095502
C5	H24	1.092320
C5	C6	1.523276
C6	C7	1.529617
C6	H27	1.095845
C6	H26	1.097253
C7	C11	1.525639
C7	H28	1.096813
C7	C10	1.524921
C8	H29	1.093310
C8	C12	1.491903
C8	H30	1.096147
C9	H31	1.091243
C9	H32	1.092508
C9	H33	1.090681
C10	H36	1.091197
C10	H35	1.092514
C10	H34	1.090904
C11	H38	1.090862
C11	H37	1.090409
C11	H39	1.093344
C12	H40	1.085515
C12	C13	1.335659
C13	C14	1.460410
C13	H41	1.086573
C14	C16	1.348153
C14	C15	1.496486
C15	H43	1.092182
C15	H44	1.082476
C15	H42	1.091402
C16	C17	1.467558
C16	H45	1.083585
C18	H47	1.092295
C18	C19	1.457138
C18	H46	1.090519
C19	C20	1.198957
C20	H48	1.062810

Total SCF energy

	Value	Units
Total Energy	-853.22731766	Eh
Nuclear Repulsion	1486.86259449	Eh
Electronic Energy	-2340.08991215	Eh
One Electron Energy	-4107.80067770	Eh
Two Electron Energy	1767.71076555	Eh
Potential Energy	-1702.41092239	Eh
Kinetic Energy	849.18360473	Eh
Virial Ratio	2.00476188
Dispersion correction	-0.020367321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.61687	33.77428	-0.84259
y	22.81482	-22.96709	-0.15228
z	-0.95106	0.59505	-0.35601
μ [Debye]			2.35701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22731766	Eh
Final Single Point Energy	-853.24768498
Nuclear Repulsion	1486.86259449	Eh
Dispersion correction	-0.020367321	Eh

Report data

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