Kinoprene_CONF217_water

Title:	Kinoprene_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350010
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_CONF217_water
O	3.800678	-2.448871	1.537161
O	3.651723	-1.750652	-0.580880
C	-3.737249	0.053480	0.200755
C	-2.952611	1.121165	0.972017
C	-3.049510	2.525040	0.377791
C	-2.251571	2.674070	-0.914181
C	-2.192990	4.093519	-1.478873
C	-3.155584	-1.350971	0.435510
C	-5.214147	0.083202	0.573271
C	-1.239140	4.148148	-2.666623
C	-3.569568	4.609842	-1.881109
C	-1.808386	-1.500410	-0.181579
C	-0.681209	-1.733643	0.499645
C	0.655347	-1.803306	-0.083373
C	0.776232	-1.637053	-1.563990
C	1.679958	-2.004221	0.775617
C	3.104068	-2.042927	0.459568
C	5.218989	-2.499599	1.416819
C	5.812564	-1.168511	1.415494
C	6.301407	-0.072241	1.441957
H	-3.656324	0.259537	-0.872756
H	-3.309106	1.130724	2.007554
H	-1.894216	0.846727	1.024000
H	-4.099007	2.787529	0.213309
H	-2.670981	3.247264	1.108119
H	-2.654049	2.008124	-1.686129
H	-1.227855	2.329919	-0.726635
H	-1.797376	4.751820	-0.695766
H	-3.832254	-2.086110	-0.013496
H	-3.115610	-1.565594	1.507579
H	-5.794434	-0.610676	-0.037468
H	-5.357977	-0.194982	1.620048
H	-5.643118	1.077270	0.435339
H	-0.236956	3.813277	-2.391935
H	-1.150417	5.161228	-3.063512
H	-1.589123	3.506722	-3.479419
H	-4.021468	3.962776	-2.637614
H	-4.257013	4.658696	-1.035760
H	-3.505405	5.614303	-2.303910
H	-1.773294	-1.370359	-1.259620
H	-0.740227	-1.852387	1.577938
H	1.780410	-1.798980	-1.935386
H	0.463716	-0.632498	-1.856340
H	0.108828	-2.332887	-2.073861
H	1.440350	-2.143576	1.823315
H	5.523965	-3.055406	0.527727
H	5.564016	-3.057076	2.287179
H	6.742122	0.899403	1.461732

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	1.424311
O1	C17	1.345832
O2	C17	1.211562
C3	C8	1.538157
C3	H21	1.096100
C3	C9	1.523443
C3	C4	1.533119
C4	H22	1.095225
C4	H23	1.094632
C4	C5	1.527534
C5	H25	1.094656
C5	H24	1.094257
C5	C6	1.525814
C6	C7	1.528772
C6	H26	1.096073
C6	H27	1.096179
C7	C11	1.524254
C7	H28	1.096872
C7	C10	1.524324
C8	H30	1.094072
C8	C12	1.489320
C8	H29	1.095408
C9	H32	1.092619
C9	H31	1.091422
C9	H33	1.091427
C10	H35	1.091661
C10	H36	1.092956
C10	H34	1.091771
C11	H38	1.090680
C11	H39	1.091705
C11	H37	1.093256
C12	H40	1.086424
C12	C13	1.337532
C13	C14	1.459844
C13	H41	1.086416
C14	C16	1.352057
C14	C15	1.494818
C15	H43	1.091909
C15	H42	1.082834
C15	H44	1.090679
C16	H45	1.083745
C16	C17	1.459272
C18	H47	1.089656
C18	H46	1.091978
C18	C19	1.457439
C19	C20	1.200615
C20	H48	1.067105

Solvation input


CPCM Dielectric	-0.02659968Eh
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	-853.23285149	Eh
Nuclear Repulsion	1466.67594115	Eh
Electronic Energy	-2319.90879264	Eh
One Electron Energy	-4067.89530730	Eh
Two Electron Energy	1747.98651466	Eh
Potential Energy	-1702.38820966	Eh
Kinetic Energy	849.15535816	Eh
Virial Ratio	2.00480182
Dispersion correction	-0.019451394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.31332	36.94147	-1.37185
y	23.69139	-23.83964	-0.14825
z	-10.03493	10.49762	0.46269
μ [Debye]			3.69921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23285149	Eh
Final Single Point Energy	-853.25230289
CPCM Dielectric	-0.02659968	Eh
Nuclear Repulsion	1466.67594115	Eh
Dispersion correction	-0.019451394	Eh

Report data

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