Kinoprene_CONF49_water

Title:	Kinoprene_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349937
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_CONF49_water
O	3.336463	-0.136123	1.090814
O	3.129881	-1.384052	-0.749682
C	-4.441785	-0.330241	0.270782
C	-3.699179	0.990651	0.514504
C	-2.813173	1.451067	-0.641676
C	-1.811386	2.513455	-0.211317
C	-0.905005	3.042133	-1.323569
C	-3.610580	-1.541810	0.739537
C	-5.789086	-0.344902	0.982502
C	-0.060814	4.202889	-0.810204
C	-0.006763	1.951198	-1.896833
C	-2.291397	-1.650425	0.059739
C	-1.114833	-1.408748	0.649176
C	0.176731	-1.407863	-0.029759
C	0.204488	-1.803417	-1.471081
C	1.243848	-1.000501	0.694038
C	2.624509	-0.889662	0.234082
C	4.709521	0.080063	0.780955
C	5.516784	-1.118625	0.967642
C	6.203414	-2.088240	1.142962
H	-4.624999	-0.437664	-0.804940
H	-4.422813	1.782528	0.731010
H	-3.094385	0.891550	1.423721
H	-2.282567	0.597533	-1.067243
H	-3.445445	1.841215	-1.446394
H	-1.181787	2.104336	0.589268
H	-2.355125	3.354454	0.233650
H	-1.543309	3.418581	-2.132064
H	-4.187639	-2.451515	0.544714
H	-3.471767	-1.472977	1.822641
H	-5.665383	-0.209996	2.059708
H	-6.432722	0.458987	0.622032
H	-6.317232	-1.287418	0.826362
H	0.594364	3.879115	0.002700
H	-0.683675	5.013769	-0.427387
H	0.573016	4.616965	-1.596612
H	-0.577265	1.137514	-2.345927
H	0.650352	2.349837	-2.672241
H	0.628472	1.520114	-1.117580
H	-2.325633	-1.901856	-0.996115
H	-1.102267	-1.148814	1.703897
H	-0.057134	-2.858019	-1.577591
H	1.165829	-1.645949	-1.943916
H	-0.541429	-1.237592	-2.030229
H	1.073247	-0.688886	1.718093
H	5.041524	0.857779	1.468029
H	4.828651	0.465268	-0.234041
H	6.810373	-2.953195	1.292293

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	1.424092
O1	C17	1.344875
O2	C17	1.211451
C3	C8	1.542249
C3	H21	1.096488
C3	C9	1.523805
C3	C4	1.534803
C4	H23	1.096482
C4	H22	1.094345
C4	C5	1.527659
C5	C6	1.522319
C5	H24	1.091407
C5	H25	1.095242
C6	H27	1.095868
C6	H26	1.097593
C6	C7	1.529095
C7	H28	1.096727
C7	C10	1.524322
C7	C11	1.524995
C8	H30	1.094130
C8	H29	1.094768
C8	C12	1.488008
C9	H32	1.091074
C9	H31	1.092646
C9	H33	1.091629
C10	H35	1.091802
C10	H34	1.093115
C10	H36	1.091621
C11	H37	1.090523
C11	H38	1.091774
C11	H39	1.093889
C12	H40	1.085918
C12	C13	1.337964
C13	H41	1.086352
C13	C14	1.459141
C14	C16	1.352244
C14	C15	1.494872
C15	H43	1.082841
C15	H44	1.090503
C15	H42	1.091776
C16	H45	1.083927
C16	C17	1.459476
C18	H46	1.089559
C18	H47	1.092150
C18	C19	1.457182
C19	C20	1.200979
C20	H48	1.067167

Solvation input


CPCM Dielectric	-0.02736962Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23137819	Eh
Nuclear Repulsion	1543.37926673	Eh
Electronic Energy	-2396.61064493	Eh
One Electron Energy	-4221.30850945	Eh
Two Electron Energy	1824.69786452	Eh
Potential Energy	-1702.39516311	Eh
Kinetic Energy	849.16378492	Eh
Virial Ratio	2.00479012
Dispersion correction	-0.022757594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.79556	29.28544	-1.51011
y	15.02483	-14.50207	0.52276
z	-5.76835	6.07765	0.30930
μ [Debye]			4.13727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23137819	Eh
Final Single Point Energy	-853.25413579
CPCM Dielectric	-0.02736962	Eh
Nuclear Repulsion	1543.37926673	Eh
Dispersion correction	-0.022757594	Eh

Report data

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