Kinoprene_CONF120_water

Title:	Kinoprene_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350061
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_CONF120_water
O	3.543880	-1.656787	1.374316
O	3.166965	-1.355401	-0.807530
C	-4.401963	-0.166559	0.147972
C	-3.766036	1.202102	0.416354
C	-2.637728	1.603979	-0.527394
C	-2.069448	2.981510	-0.200571
C	-0.766655	3.333887	-0.926979
C	-3.553899	-1.342177	0.666220
C	-5.785799	-0.236058	0.785373
C	0.399474	2.462443	-0.468343
C	-0.918037	3.279847	-2.443329
C	-2.235912	-1.499421	-0.006731
C	-1.054932	-1.536358	0.621351
C	0.240444	-1.604389	-0.046076
C	0.246917	-1.701625	-1.538141
C	1.337510	-1.551339	0.743377
C	2.730788	-1.515372	0.312174
C	4.946701	-1.607104	1.131369
C	5.401161	-0.256699	0.825184
C	5.778708	0.856235	0.577539
H	-4.520027	-0.287492	-0.935785
H	-4.549211	1.965869	0.355251
H	-3.407152	1.228439	1.452280
H	-1.838189	0.864104	-0.485520
H	-3.011529	1.587385	-1.555764
H	-1.890501	3.045929	0.878497
H	-2.823225	3.743507	-0.425921
H	-0.525406	4.367644	-0.655771
H	-4.127447	-2.261277	0.497891
H	-3.420590	-1.248611	1.748173
H	-5.726073	-0.091635	1.866811
H	-6.443007	0.537974	0.386355
H	-6.264088	-1.200886	0.607494
H	1.339795	2.802761	-0.905992
H	0.269543	1.417776	-0.761147
H	0.514629	2.487555	0.617266
H	-1.757727	3.888034	-2.785891
H	-0.019850	3.649932	-2.941125
H	-1.084120	2.259322	-2.794982
H	-2.273307	-1.572527	-1.089980
H	-1.034202	-1.452702	1.704194
H	-0.132989	-0.775754	-1.977137
H	-0.418300	-2.501059	-1.866236
H	1.228536	-1.891775	-1.953671
H	1.188623	-1.516474	1.816442
H	5.236530	-2.296023	0.335070
H	5.412954	-1.956193	2.052235
H	6.121682	1.844391	0.364492

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	1.424570
O1	C17	1.345088
O2	C17	1.212262
C3	H21	1.096856
C3	C8	1.539439
C3	C9	1.525160
C3	C4	1.532862
C4	H23	1.096647
C4	H22	1.095644
C4	C5	1.524875
C5	H24	1.090152
C5	H25	1.094325
C5	C6	1.525565
C6	H27	1.095263
C6	H26	1.095700
C6	C7	1.532680
C7	C11	1.524846
C7	H28	1.095632
C7	C10	1.526309
C8	H30	1.094143
C8	H29	1.096374
C8	C12	1.488180
C9	H32	1.090992
C9	H31	1.092673
C9	H33	1.091464
C10	H36	1.091988
C10	H34	1.091584
C10	H35	1.092678
C11	H38	1.091560
C11	H37	1.091934
C11	H39	1.092115
C12	C13	1.338120
C12	H40	1.086357
C13	H41	1.086267
C13	C14	1.458796
C14	C15	1.495244
C14	C16	1.352629
C15	H44	1.082773
C15	H43	1.090530
C15	H42	1.092833
C16	H45	1.083906
C16	C17	1.458922
C18	H46	1.092109
C18	H47	1.089610
C18	C19	1.457353
C19	C20	1.201038
C20	H48	1.067461

Solvation input


CPCM Dielectric	-0.02730969Eh
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	-853.23075226	Eh
Nuclear Repulsion	1531.58237811	Eh
Electronic Energy	-2384.81313036	Eh
One Electron Energy	-4197.92857242	Eh
Two Electron Energy	1813.11544206	Eh
Potential Energy	-1702.38477925	Eh
Kinetic Energy	849.15402700	Eh
Virial Ratio	2.00480093
Dispersion correction	-0.021972667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.73421	30.34379	-1.39042
y	15.46572	-15.65308	-0.18736
z	-6.36835	6.90221	0.53386
μ [Debye]			3.81555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23075226	Eh
Final Single Point Energy	-853.25272492
CPCM Dielectric	-0.02730969	Eh
Nuclear Repulsion	1531.58237811	Eh
Dispersion correction	-0.021972667	Eh

Report data

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