Kinoprene_CONF115_water

Title:	Kinoprene_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350063
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_CONF115_water
O	3.738924	-2.027702	1.295824
O	3.440695	-1.204324	-0.760465
C	-3.998452	0.095606	0.265212
C	-3.267295	1.228759	0.990810
C	-3.510718	2.624069	0.417864
C	-3.046947	2.809876	-1.027624
C	-1.596900	2.413550	-1.312294
C	-3.319628	-1.259378	0.526379
C	-5.467759	0.040442	0.663253
C	-1.275747	2.597684	-2.790594
C	-0.609199	3.189768	-0.449521
C	-1.988710	-1.334557	-0.137794
C	-0.821903	-1.492163	0.496949
C	0.491839	-1.479156	-0.139130
C	0.554615	-1.267461	-1.618150
C	1.560859	-1.637219	0.673479
C	2.965946	-1.590669	0.285210
C	5.147351	-2.029420	1.084817
C	5.709537	-0.684980	1.092902
C	6.199722	0.411014	1.123444
H	-3.947749	0.273567	-0.815070
H	-3.566930	1.216258	2.044473
H	-2.191382	1.033142	0.992446
H	-4.574867	2.872325	0.476338
H	-3.006948	3.352551	1.059294
H	-3.183984	3.861219	-1.305484
H	-3.700393	2.242295	-1.697761
H	-1.479603	1.347875	-1.083518
H	-3.959514	-2.052320	0.123828
H	-3.228393	-1.435219	1.602321
H	-6.010163	-0.709475	0.084816
H	-5.576824	-0.212398	1.720615
H	-5.964356	0.998830	0.502373
H	-1.959784	2.027512	-3.422353
H	-0.261204	2.266113	-3.020981
H	-1.353595	3.647625	-3.084200
H	-0.757037	3.007189	0.615983
H	0.420259	2.911684	-0.684029
H	-0.704996	4.266065	-0.615647
H	-2.006551	-1.216905	-1.217491
H	-0.828216	-1.611140	1.576701
H	1.516915	-1.521590	-2.045826
H	0.346251	-0.221372	-1.857008
H	-0.204929	-1.862909	-2.123206
H	1.377798	-1.817103	1.726470
H	5.408425	-2.545950	0.158687
H	5.562766	-2.606445	1.910379
H	6.631296	1.386690	1.147359

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	1.424147
O1	C17	1.345301
O2	C17	1.211646
C3	H21	1.096016
C3	C8	1.537853
C3	C9	1.523267
C3	C4	1.531378
C4	H22	1.095510
C4	C5	1.527878
C4	H23	1.093553
C5	H24	1.094287
C5	H25	1.093573
C5	C6	1.529393
C6	H26	1.096042
C6	H27	1.094634
C6	C7	1.529950
C7	C10	1.523947
C7	H28	1.096248
C7	C11	1.523957
C8	H30	1.094027
C8	C12	1.489336
C8	H29	1.095563
C9	H33	1.091329
C9	H32	1.092629
C9	H31	1.091406
C10	H35	1.091932
C10	H34	1.091843
C10	H36	1.092996
C11	H39	1.093248
C11	H37	1.091096
C11	H38	1.091837
C12	H40	1.086235
C12	C13	1.337601
C13	C14	1.459686
C13	H41	1.086306
C14	C15	1.495412
C14	C16	1.352080
C15	H43	1.093056
C15	H42	1.083286
C15	H44	1.089287
C16	H45	1.083817
C16	C17	1.458489
C18	H47	1.089532
C18	H46	1.092099
C18	C19	1.457271
C19	C20	1.201007
C20	H48	1.067132

Solvation input


CPCM Dielectric	-0.02709379Eh
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	-853.23243077	Eh
Nuclear Repulsion	1524.24326087	Eh
Electronic Energy	-2377.47569163	Eh
One Electron Energy	-4182.95143612	Eh
Two Electron Energy	1805.47574448	Eh
Potential Energy	-1702.38844822	Eh
Kinetic Energy	849.15601745	Eh
Virial Ratio	2.00480055
Dispersion correction	-0.022288107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.98923	33.61737	-1.37186
y	17.77727	-18.13536	-0.35809
z	-7.06298	7.52151	0.45853
μ [Debye]			3.78761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23243077	Eh
Final Single Point Energy	-853.25471887
CPCM Dielectric	-0.02709379	Eh
Nuclear Repulsion	1524.24326087	Eh
Dispersion correction	-0.022288107	Eh

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