Kinoprene_CONF122_water

Title:	Kinoprene_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350059
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_CONF122_water
O	3.435340	-1.462904	1.403526
O	3.074336	-1.381851	-0.799776
C	-4.376617	-0.105747	0.113578
C	-3.610851	1.168191	0.495055
C	-2.532179	1.607677	-0.490955
C	-1.758125	2.824354	0.009806
C	-0.483010	3.163080	-0.770185
C	-3.645987	-1.388059	0.555063
C	-5.772960	-0.098093	0.726478
C	0.596072	2.097719	-0.597519
C	-0.757390	3.420532	-2.247319
C	-2.317359	-1.579398	-0.085282
C	-1.152912	-1.621879	0.572633
C	0.157128	-1.692877	-0.063816
C	0.200692	-1.878991	-1.546969
C	1.234956	-1.546075	0.740430
C	2.629790	-1.464889	0.324607
C	4.834630	-1.344346	1.168561
C	5.208788	-0.010017	0.717769
C	5.542069	1.089257	0.367823
H	-4.485229	-0.135052	-0.977291
H	-4.325508	1.991053	0.603650
H	-3.166123	1.030130	1.487888
H	-1.841013	0.784606	-0.678839
H	-3.001896	1.831368	-1.453758
H	-1.483494	2.662195	1.057999
H	-2.422010	3.695615	0.006318
H	-0.092957	4.092442	-0.340443
H	-4.279812	-2.242809	0.294010
H	-3.545186	-1.387063	1.644545
H	-5.723080	-0.038384	1.816388
H	-6.352744	0.757429	0.376741
H	-6.329229	-1.002043	0.471578
H	1.537311	2.416137	-1.049949
H	0.316701	1.154561	-1.071916
H	0.791534	1.892235	0.457053
H	-1.085646	2.513884	-2.760019
H	-1.531968	4.177562	-2.386518
H	0.140865	3.772045	-2.758467
H	-2.328499	-1.656763	-1.168612
H	-1.158822	-1.525272	1.654573
H	1.185661	-2.132198	-1.919214
H	-0.125012	-0.965012	-2.049312
H	-0.487855	-2.667471	-1.850076
H	1.063906	-1.447816	1.805996
H	5.182477	-2.096783	0.457500
H	5.307670	-1.555666	2.127201
H	5.833932	2.066595	0.054156

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	1.423825
O1	C17	1.346470
O2	C17	1.211921
C3	C8	1.540472
C3	H21	1.096654
C3	C9	1.524952
C3	C4	1.534549
C4	H23	1.096614
C4	H22	1.095276
C4	C5	1.526072
C5	H24	1.091081
C5	H25	1.094377
C5	C6	1.526507
C6	H27	1.095377
C6	H26	1.095640
C6	C7	1.532658
C7	C11	1.524300
C7	C10	1.526180
C7	H28	1.095688
C8	H30	1.094136
C8	H29	1.095664
C8	C12	1.487247
C9	H32	1.091047
C9	H31	1.092683
C9	H33	1.091574
C10	H36	1.092040
C10	H34	1.091794
C10	H35	1.092084
C11	H39	1.091648
C11	H38	1.091990
C11	H37	1.092073
C12	H40	1.086146
C12	C13	1.338131
C13	H41	1.086261
C13	C14	1.458188
C14	C15	1.495419
C14	C16	1.352803
C15	H42	1.082979
C15	H44	1.089803
C15	H43	1.092607
C16	C17	1.457759
C16	H45	1.083671
C18	C19	1.457272
C18	H47	1.089685
C18	H46	1.092139
C19	C20	1.200809
C20	H48	1.067127

Solvation input


CPCM Dielectric	-0.02751154Eh
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	-853.23068100	Eh
Nuclear Repulsion	1546.91996418	Eh
Electronic Energy	-2400.15064518	Eh
One Electron Energy	-4228.67199674	Eh
Two Electron Energy	1828.52135156	Eh
Potential Energy	-1702.38838329	Eh
Kinetic Energy	849.15770229	Eh
Virial Ratio	2.00479649
Dispersion correction	-0.022730034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.24710	28.87786	-1.36924
y	14.73497	-14.84659	-0.11162
z	-6.07736	6.61237	0.53502
μ [Debye]			3.74734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.230681	Eh
Final Single Point Energy	-853.25341104
CPCM Dielectric	-0.02751154	Eh
Nuclear Repulsion	1546.91996418	Eh
Dispersion correction	-0.022730034	Eh

Report data

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