Kinoprene_CONF240_gas

Title:	Kinoprene_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350421
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_CONF240_gas
O	4.866440	-1.812143	0.074594
O	3.729227	-3.631957	0.699316
C	-2.982929	0.239760	0.376058
C	-4.109782	1.174144	-0.076234
C	-3.684676	2.572968	-0.510708
C	-4.880212	3.439733	-0.892122
C	-4.537838	4.882545	-1.266199
C	-1.985638	-0.041700	-0.758506
C	-2.272146	0.748366	1.625480
C	-3.668057	4.961562	-2.516757
C	-5.811477	5.700952	-1.451523
C	-1.017865	-1.122316	-0.412839
C	0.308141	-0.970099	-0.377297
C	1.276171	-2.001695	-0.014339
C	0.746699	-3.348372	0.367623
C	2.578049	-1.654931	-0.047626
C	3.728370	-2.500809	0.290958
C	6.079500	-2.470987	0.401323
C	6.348698	-2.458173	1.833323
C	6.601364	-2.433263	3.005246
H	-3.457986	-0.715173	0.633072
H	-4.651636	0.698188	-0.900957
H	-4.832395	1.261953	0.742019
H	-3.132224	3.066784	0.294946
H	-2.994699	2.502604	-1.355597
H	-5.583796	3.452305	-0.052557
H	-5.418848	2.973130	-1.725827
H	-3.975139	5.320123	-0.432531
H	-1.441889	0.870378	-1.019212
H	-2.547213	-0.337761	-1.652539
H	-1.706002	1.660050	1.426027
H	-2.985817	0.969512	2.420565
H	-1.566116	0.012704	2.010848
H	-2.710254	4.456936	-2.388808
H	-3.453015	5.997837	-2.781727
H	-4.172565	4.502960	-3.370756
H	-6.412808	5.307848	-2.274583
H	-6.432123	5.685689	-0.554204
H	-5.586104	6.743807	-1.679402
H	-1.456224	-2.084737	-0.162356
H	0.721593	0.002243	-0.629901
H	1.529123	-4.050202	0.626914
H	0.163567	-3.767694	-0.454488
H	0.072160	-3.256105	1.220790
H	2.828980	-0.644866	-0.348904
H	6.859976	-1.919994	-0.124367
H	6.084334	-3.499647	0.033286
H	6.812864	-2.420768	4.047242

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	1.347693
O1	C18	1.418570
O2	C17	1.202603
C3	C8	1.536569
C3	C9	1.524778
C3	H21	1.097102
C3	C4	1.532136
C4	C5	1.525186
C4	H22	1.095586
C4	H23	1.095179
C5	C6	1.525144
C5	H24	1.094594
C5	H25	1.093095
C6	H26	1.095472
C6	C7	1.529333
C6	H27	1.096773
C7	H28	1.096862
C7	C11	1.525218
C7	C10	1.525339
C8	H29	1.093397
C8	C12	1.491241
C8	H30	1.096501
C9	H32	1.091051
C9	H31	1.091544
C9	H33	1.090039
C10	H35	1.091017
C10	H34	1.090140
C10	H36	1.092776
C11	H39	1.090994
C11	H38	1.091153
C11	H37	1.092501
C12	H40	1.086809
C12	C13	1.335187
C13	H41	1.086370
C13	C14	1.460483
C14	C16	1.347679
C14	C15	1.496588
C15	H42	1.082582
C15	H43	1.091669
C15	H44	1.091517
C16	H45	1.083497
C16	C17	1.467442
C18	H47	1.092527
C18	C19	1.457140
C18	H46	1.090452
C19	C20	1.199110
C20	H48	1.063317

Total SCF energy

	Value	Units
Total Energy	-853.22975090	Eh
Nuclear Repulsion	1411.57398932	Eh
Electronic Energy	-2264.80374022	Eh
One Electron Energy	-3957.18572257	Eh
Two Electron Energy	1692.38198235	Eh
Potential Energy	-1702.42099515	Eh
Kinetic Energy	849.19124425	Eh
Virial Ratio	2.00475571
Dispersion correction	-0.018546209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.27921	45.60658	-0.67263
y	30.43178	-29.80997	0.62181
z	-7.80164	7.54834	-0.25330
μ [Debye]			2.41570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2297509	Eh
Final Single Point Energy	-853.24829711
Nuclear Repulsion	1411.57398932	Eh
Dispersion correction	-0.018546209	Eh

Report data

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