Kinoprene_CONF837_gas

Title:	Kinoprene_CONF837_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350302
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_CONF837_gas
O	4.238827	-3.353212	0.014655
O	4.057289	-1.851550	1.660565
C	-3.004935	0.080364	-1.001034
C	-3.284234	1.205697	-0.003027
C	-3.627153	2.551286	-0.633685
C	-3.804783	3.643343	0.416727
C	-4.121828	5.043323	-0.120488
C	-2.535388	-1.202446	-0.291096
C	-4.225751	-0.237918	-1.858945
C	-2.987841	5.607827	-0.970954
C	-5.446260	5.090753	-0.876348
C	-1.232258	-1.066653	0.423917
C	-0.114658	-1.702852	0.062675
C	1.181611	-1.597748	0.728247
C	1.293917	-0.660043	1.889400
C	2.179491	-2.362883	0.242859
C	3.556087	-2.449713	0.745498
C	5.601325	-3.551648	0.355287
C	6.466649	-2.506662	-0.175298
C	7.200904	-1.673193	-0.626470
H	-2.193611	0.403970	-1.664001
H	-4.098461	0.896620	0.663921
H	-2.408914	1.348557	0.638299
H	-2.831458	2.826998	-1.332967
H	-4.539911	2.462807	-1.227864
H	-2.894797	3.701850	1.024038
H	-4.602848	3.343165	1.104548
H	-4.225069	5.691918	0.756683
H	-2.458991	-2.008038	-1.026374
H	-3.311329	-1.507485	0.421336
H	-4.016011	-1.050268	-2.556395
H	-5.070668	-0.546310	-1.238425
H	-4.546564	0.618380	-2.451373
H	-2.860964	5.049337	-1.900069
H	-2.036151	5.582122	-0.437333
H	-3.182960	6.645763	-1.244525
H	-6.265119	4.690793	-0.275636
H	-5.706774	6.115485	-1.145335
H	-5.405242	4.516680	-1.803943
H	-1.213545	-0.405630	1.284195
H	-0.155443	-2.368959	-0.794822
H	1.005910	0.347549	1.584238
H	2.293766	-0.620448	2.302577
H	0.606239	-0.961229	2.682011
H	1.965510	-3.000690	-0.606530
H	5.873442	-4.511699	-0.084781
H	5.732580	-3.626221	1.437520
H	7.843851	-0.922455	-1.018038

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	1.418382
O1	C17	1.347804
O2	C17	1.202643
C3	C4	1.529837
C3	C8	1.539509
C3	C9	1.525682
C3	H21	1.096582
C4	C5	1.525101
C4	H22	1.096957
C4	H23	1.094483
C5	H24	1.094597
C5	H25	1.092705
C5	C6	1.525617
C6	H27	1.095496
C6	C7	1.532665
C6	H26	1.095593
C7	C11	1.525678
C7	H28	1.095793
C7	C10	1.525740
C8	H29	1.093366
C8	H30	1.096673
C8	C12	1.492592
C9	H31	1.091027
C9	H33	1.089559
C9	H32	1.092719
C10	H36	1.090974
C10	H34	1.091450
C10	H35	1.091387
C11	H37	1.091491
C11	H38	1.091007
C11	H39	1.091639
C12	H40	1.085071
C12	C13	1.335767
C13	H41	1.086583
C13	C14	1.460940
C14	C15	1.496723
C14	C16	1.347886
C15	H42	1.091473
C15	H43	1.082581
C15	H44	1.091717
C16	C17	1.468061
C16	H45	1.083535
C18	H47	1.092711
C18	C19	1.456812
C18	H46	1.090599
C19	C20	1.198898
C20	H48	1.063162

Total SCF energy

	Value	Units
Total Energy	-853.22872259	Eh
Nuclear Repulsion	1416.70337977	Eh
Electronic Energy	-2269.93210235	Eh
One Electron Energy	-3967.43570111	Eh
Two Electron Energy	1697.50359875	Eh
Potential Energy	-1702.40985280	Eh
Kinetic Energy	849.18113022	Eh
Virial Ratio	2.00476647
Dispersion correction	-0.018366689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.63633	44.76268	-0.87365
y	30.58657	-30.57307	0.01350
z	-6.41013	6.07464	-0.33549
μ [Debye]			2.37899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22872259	Eh
Final Single Point Energy	-853.24708927
Nuclear Repulsion	1416.70337977	Eh
Dispersion correction	-0.018366689	Eh

Report data

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