Kinoprene_CONF202_gas

Title:	Kinoprene_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350439
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_CONF202_gas
O	4.979596	-2.368069	-0.260714
O	3.766165	-3.586761	1.168835
C	-2.505106	0.858129	0.052124
C	-3.537276	1.739958	-0.652633
C	-4.525739	2.421759	0.286551
C	-5.675269	3.121784	-0.433930
C	-5.275819	4.233378	-1.407236
C	-1.678938	0.079404	-0.982863
C	-1.599065	1.662717	0.977254
C	-6.517533	4.818256	-2.071936
C	-4.466942	5.332434	-0.725991
C	-0.787143	-0.941652	-0.361848
C	0.539796	-0.985805	-0.502430
C	1.428153	-1.965409	0.118440
C	0.811196	-2.995559	1.012002
C	2.742269	-1.862868	-0.162660
C	3.826671	-2.710289	0.347830
C	6.147146	-3.070640	0.131425
C	6.722529	-2.542299	1.361253
C	7.229812	-2.102455	2.354863
H	-3.051287	0.123942	0.659277
H	-3.009413	2.489186	-1.253629
H	-4.099063	1.125406	-1.365525
H	-4.949311	1.669361	0.959855
H	-4.006042	3.134459	0.932028
H	-6.355888	3.542933	0.314608
H	-6.258278	2.371897	-0.979878
H	-4.654293	3.796455	-2.197248
H	-1.092727	0.777303	-1.589077
H	-2.368366	-0.425862	-1.669268
H	-0.846092	1.032070	1.450534
H	-1.070212	2.440529	0.420430
H	-2.161303	2.150091	1.773294
H	-7.174452	5.284968	-1.334235
H	-7.095901	4.049532	-2.587103
H	-6.254968	5.581120	-2.806434
H	-3.523018	4.962778	-0.323164
H	-4.227039	6.134272	-1.425818
H	-5.027668	5.775400	0.100758
H	-1.286688	-1.683655	0.255196
H	1.018755	-0.233375	-1.122601
H	1.538335	-3.682440	1.426038
H	0.064725	-3.570809	0.461060
H	0.290476	-2.509769	1.839439
H	3.059345	-1.077968	-0.839022
H	6.854080	-2.941972	-0.689214
H	5.948790	-4.139267	0.243730
H	7.664614	-1.711933	3.243673

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	1.347841
O1	C18	1.417939
O2	C17	1.202461
C3	C9	1.524512
C3	H21	1.098171
C3	C8	1.536283
C3	C4	1.529601
C4	H22	1.095983
C4	H23	1.096127
C4	C5	1.524460
C5	H25	1.093008
C5	C6	1.526613
C5	H24	1.094922
C6	H27	1.095577
C6	C7	1.530531
C6	H26	1.095864
C7	C11	1.525222
C7	H28	1.096045
C7	C10	1.525045
C8	H30	1.096247
C8	H29	1.094624
C8	C12	1.491145
C9	H31	1.090265
C9	H32	1.093037
C9	H33	1.089644
C10	H36	1.091050
C10	H35	1.091258
C10	H34	1.092504
C11	H39	1.092770
C11	H37	1.090829
C11	H38	1.090988
C12	C13	1.335095
C12	H40	1.086672
C13	H41	1.086354
C13	C14	1.460918
C14	C16	1.347751
C14	C15	1.496763
C15	H43	1.091636
C15	H42	1.082572
C15	H44	1.091693
C16	H45	1.083545
C16	C17	1.467873
C18	H47	1.092667
C18	H46	1.090761
C18	C19	1.456944
C19	C20	1.199191
C20	H48	1.063740

Total SCF energy

	Value	Units
Total Energy	-853.23018797	Eh
Nuclear Repulsion	1407.03489417	Eh
Electronic Energy	-2260.26508214	Eh
One Electron Energy	-3948.08254959	Eh
Two Electron Energy	1687.81746745	Eh
Potential Energy	-1702.41531871	Eh
Kinetic Energy	849.18513074	Eh
Virial Ratio	2.00476346
Dispersion correction	-0.018779906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.90503	48.24662	-0.65841
y	32.18733	-31.66863	0.51870
z	-5.75472	5.30107	-0.45365
μ [Debye]			2.42252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23018797	Eh
Final Single Point Energy	-853.24896788
Nuclear Repulsion	1407.03489417	Eh
Dispersion correction	-0.018779906	Eh

Report data

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