Kinoprene_CONF440_gas

Title:	Kinoprene_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350365
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_CONF440_gas
O	4.989764	-1.716607	0.231448
O	3.773158	-3.586223	0.386337
C	-2.782115	0.552582	0.410548
C	-3.860161	1.586263	0.065599
C	-3.370379	3.021692	-0.096250
C	-4.496770	4.031411	-0.308379
C	-5.385953	3.801112	-1.533082
C	-1.740442	0.424648	-0.712418
C	-2.118676	0.825152	1.756425
C	-6.463223	4.877945	-1.605839
C	-4.582711	3.761641	-2.828850
C	-0.826286	-0.737624	-0.518937
C	0.498676	-0.645212	-0.381759
C	1.414433	-1.762345	-0.164699
C	0.828809	-3.137961	-0.094197
C	2.722400	-1.462611	-0.036848
C	3.825837	-2.396966	0.215368
C	6.160087	-2.460966	0.527293
C	6.300205	-2.729558	1.952451
C	6.445944	-2.936944	3.124128
H	-3.295443	-0.414011	0.486568
H	-4.361713	1.264466	-0.852825
H	-4.626908	1.560775	0.847747
H	-2.814330	3.322850	0.795668
H	-2.658325	3.086306	-0.923823
H	-4.059501	5.033628	-0.380200
H	-5.130005	4.045836	0.585548
H	-5.892578	2.836222	-1.418118
H	-1.155958	1.345319	-0.792280
H	-2.269327	0.305915	-1.665724
H	-1.511838	1.731875	1.733663
H	-2.864116	0.946031	2.543986
H	-1.459168	0.007773	2.048493
H	-7.141883	4.707669	-2.442876
H	-6.019415	5.867514	-1.737753
H	-7.063810	4.906147	-0.695068
H	-4.019919	4.687945	-2.968090
H	-3.868893	2.936919	-2.848880
H	-5.237151	3.642966	-3.693575
H	-1.305855	-1.711796	-0.475789
H	0.952838	0.340754	-0.424285
H	0.106818	-3.195836	0.722579
H	1.576587	-3.905588	0.059061
H	0.286267	-3.360886	-1.014741
H	3.016836	-0.422635	-0.113654
H	6.991294	-1.842876	0.186567
H	6.185537	-3.399909	-0.030554
H	6.559862	-3.131164	4.163014

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	1.348285
O1	C18	1.418186
O2	C17	1.202638
C3	C8	1.537043
C3	C4	1.532863
C3	C9	1.525067
C3	H21	1.097081
C4	H23	1.095585
C4	C5	1.525299
C4	H22	1.094811
C5	H24	1.093345
C5	H25	1.093651
C5	C6	1.527510
C6	H27	1.095582
C6	H26	1.095811
C6	C7	1.530876
C7	C10	1.524918
C7	C11	1.525048
C7	H28	1.095855
C8	C12	1.491306
C8	H29	1.093451
C8	H30	1.096635
C9	H32	1.091121
C9	H31	1.091291
C9	H33	1.090121
C10	H36	1.091331
C10	H35	1.092526
C10	H34	1.090965
C11	H39	1.090928
C11	H37	1.092777
C11	H38	1.090919
C12	C13	1.335246
C12	H40	1.086673
C13	C14	1.460723
C13	H41	1.086370
C14	C16	1.347948
C14	C15	1.496745
C15	H43	1.082548
C15	H44	1.091535
C15	H42	1.091670
C16	H45	1.083578
C16	C17	1.467721
C18	H46	1.090429
C18	C19	1.457000
C18	H47	1.092454
C19	C20	1.198781
C20	H48	1.063007

Total SCF energy

	Value	Units
Total Energy	-853.22873629	Eh
Nuclear Repulsion	1420.94717368	Eh
Electronic Energy	-2274.17590997	Eh
One Electron Energy	-3975.91984894	Eh
Two Electron Energy	1701.74393897	Eh
Potential Energy	-1702.41425963	Eh
Kinetic Energy	849.18552334	Eh
Virial Ratio	2.00476128
Dispersion correction	-0.019222909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.74152	47.07683	-0.66469
y	28.99513	-28.34357	0.65156
z	-7.66441	7.49101	-0.17340
μ [Debye]			2.40654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22873629	Eh
Final Single Point Energy	-853.2479592
Nuclear Repulsion	1420.94717368	Eh
Dispersion correction	-0.019222909	Eh

Report data

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