Kinoprene_CONF711_gas

Title:	Kinoprene_CONF711_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350317
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_CONF711_gas
O	4.346625	-2.420220	1.837616
O	4.776333	-0.931386	0.223954
C	-2.816935	0.764056	0.140298
C	-2.660414	2.039772	-0.689655
C	-3.534925	3.213425	-0.250668
C	-5.034967	2.926848	-0.209232
C	-5.645175	2.391584	-1.506717
C	-2.071651	-0.421986	-0.499359
C	-2.392861	0.964701	1.590244
C	-7.131740	2.113496	-1.311273
C	-5.428207	3.341525	-2.679839
C	-0.597618	-0.225850	-0.624501
C	0.311075	-0.909725	0.075542
C	1.759554	-0.746180	-0.016324
C	2.283441	0.264724	-0.987789
C	2.512824	-1.524460	0.786133
C	3.977746	-1.555127	0.871937
C	5.738211	-2.607458	2.037363
C	6.309872	-3.543106	1.077873
C	6.792662	-4.336325	0.319494
H	-3.875523	0.481151	0.135970
H	-1.615067	2.364332	-0.659455
H	-2.868534	1.807632	-1.740124
H	-3.220117	3.559182	0.737750
H	-3.340565	4.054756	-0.921402
H	-5.557597	3.849471	0.067033
H	-5.249570	2.218472	0.597941
H	-5.161938	1.437907	-1.750530
H	-2.492556	-0.596475	-1.495568
H	-2.272941	-1.323830	0.085135
H	-1.351847	1.284761	1.661398
H	-3.006118	1.716153	2.088431
H	-2.489881	0.039790	2.161368
H	-7.303733	1.412414	-0.492963
H	-7.579839	1.687602	-2.210262
H	-7.674764	3.031986	-1.076730
H	-5.892033	2.955890	-3.588909
H	-5.868900	4.320443	-2.476161
H	-4.370877	3.496369	-2.897797
H	-0.270430	0.527514	-1.333956
H	-0.038859	-1.661715	0.777399
H	1.876148	1.251112	-0.757938
H	1.957731	0.014551	-1.999157
H	3.364088	0.330029	-0.984586
H	2.004305	-2.214245	1.449329
H	5.836552	-3.011038	3.046022
H	6.276786	-1.657694	1.997984
H	7.214391	-5.031388	-0.365595

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	1.418263
O1	C17	1.347959
O2	C17	1.202778
C3	C9	1.523956
C3	H21	1.095747
C3	C4	1.529958
C3	C8	1.539904
C4	H23	1.095759
C4	C5	1.528051
C4	H22	1.094989
C5	H25	1.093388
C5	H24	1.093445
C5	C6	1.527733
C6	H27	1.095162
C6	H26	1.095764
C6	C7	1.530467
C7	C11	1.525017
C7	C10	1.524928
C7	H28	1.096569
C8	H30	1.093377
C8	C12	1.492281
C8	H29	1.095463
C9	H33	1.091355
C9	H32	1.090392
C9	H31	1.091426
C10	H34	1.091205
C10	H35	1.091036
C10	H36	1.092479
C11	H39	1.090610
C11	H38	1.092692
C11	H37	1.090989
C12	C13	1.335466
C12	H40	1.085327
C13	C14	1.460574
C13	H41	1.086529
C14	C15	1.496706
C14	C16	1.347988
C15	H43	1.091576
C15	H44	1.082623
C15	H42	1.091641
C16	C17	1.467753
C16	H45	1.083616
C18	C19	1.457002
C18	H47	1.092550
C18	H46	1.090844
C19	C20	1.198925
C20	H48	1.063163

Total SCF energy

	Value	Units
Total Energy	-853.22799700	Eh
Nuclear Repulsion	1439.92039244	Eh
Electronic Energy	-2293.14838944	Eh
One Electron Energy	-4013.82536662	Eh
Two Electron Energy	1720.67697719	Eh
Potential Energy	-1702.41399115	Eh
Kinetic Energy	849.18599416	Eh
Virial Ratio	2.00475986
Dispersion correction	-0.020020376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.65030	48.69320	-0.95710
y	24.78515	-24.71050	0.07465
z	-9.33997	9.47909	0.13912
μ [Debye]			2.46564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.227997	Eh
Final Single Point Energy	-853.24801737
Nuclear Repulsion	1439.92039244	Eh
Dispersion correction	-0.020020376	Eh

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