Kinoprene_CONF22_water

Title:	Kinoprene_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350009
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_CONF22_water
O	3.769960	-0.634958	1.184499
O	3.387432	-1.550110	-0.817389
C	-4.368309	-0.454925	0.246728
C	-3.989844	1.027652	0.323296
C	-2.924413	1.495323	-0.661828
C	-2.657871	2.992707	-0.569558
C	-1.526792	3.490613	-1.471870
C	-3.306521	-1.392907	0.844643
C	-5.692005	-0.691956	0.966794
C	-1.479884	5.014618	-1.474164
C	-0.172829	2.923015	-1.056154
C	-2.012787	-1.441971	0.109574
C	-0.812046	-1.281936	0.677435
C	0.460979	-1.329756	-0.031394
C	0.424311	-1.576731	-1.505394
C	1.574996	-1.111383	0.703400
C	2.956557	-1.136248	0.236615
C	5.167150	-0.636460	0.908402
C	5.735916	-1.975179	0.994002
C	6.222168	-3.069741	1.087734
H	-4.501409	-0.723177	-0.808580
H	-4.895613	1.620056	0.152846
H	-3.670469	1.259213	1.346379
H	-1.996555	0.950561	-0.489446
H	-3.238455	1.246557	-1.681532
H	-2.422087	3.259067	0.468052
H	-3.578071	3.533137	-0.817773
H	-1.737080	3.156619	-2.495086
H	-3.724798	-2.406703	0.838607
H	-3.136676	-1.133878	1.894289
H	-5.998206	-1.738039	0.911007
H	-5.615010	-0.427147	2.024154
H	-6.492058	-0.089073	0.534739
H	-0.693711	5.390926	-2.131439
H	-1.282091	5.401537	-0.471264
H	-2.425018	5.444241	-1.811567
H	0.627209	3.307467	-1.691569
H	0.064277	3.200632	-0.025681
H	-0.137274	1.834072	-1.119448
H	-2.085927	-1.633090	-0.957453
H	-0.759463	-1.085171	1.744413
H	-0.013192	-2.554077	-1.716527
H	1.399257	-1.536035	-1.974275
H	-0.215649	-0.836647	-1.989077
H	1.450832	-0.889786	1.757056
H	5.614407	0.003983	1.667776
H	5.381837	-0.191009	-0.065027
H	6.637420	-4.049895	1.162399

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	1.424209
O1	C17	1.345883
O2	C17	1.211552
C3	C4	1.532036
C3	H21	1.096973
C3	C8	1.537760
C3	C9	1.525402
C4	C5	1.524575
C4	H22	1.095634
C4	H23	1.096503
C5	C6	1.523718
C5	H25	1.095583
C5	H24	1.089680
C6	H27	1.095647
C6	H26	1.096894
C6	C7	1.530169
C7	H28	1.096697
C7	C10	1.524728
C7	C11	1.525845
C8	H29	1.096711
C8	H30	1.094395
C8	C12	1.488785
C9	H32	1.092732
C9	H31	1.091403
C9	H33	1.090974
C10	H35	1.092994
C10	H36	1.091648
C10	H34	1.091644
C11	H37	1.091612
C11	H39	1.091360
C11	H38	1.093236
C12	H40	1.086473
C12	C13	1.337855
C13	H41	1.086243
C13	C14	1.457847
C14	C15	1.494997
C14	C16	1.352273
C15	H42	1.091417
C15	H43	1.082601
C15	H44	1.091431
C16	C17	1.458498
C16	H45	1.083842
C18	H47	1.091825
C18	H46	1.089429
C18	C19	1.457049
C19	C20	1.201371
C20	H48	1.067104

Solvation input


CPCM Dielectric	-0.02681457Eh
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	-853.23229130	Eh
Nuclear Repulsion	1496.09177974	Eh
Electronic Energy	-2349.32407104	Eh
One Electron Energy	-4126.70127246	Eh
Two Electron Energy	1777.37720142	Eh
Potential Energy	-1702.39398011	Eh
Kinetic Energy	849.16168881	Eh
Virial Ratio	2.00479367
Dispersion correction	-0.020532207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.01168	33.56927	-1.44241
y	19.43864	-19.03895	0.39969
z	-5.76653	6.18531	0.41878
μ [Debye]			3.95057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2322913	Eh
Final Single Point Energy	-853.25282351
CPCM Dielectric	-0.02681457	Eh
Nuclear Repulsion	1496.09177974	Eh
Dispersion correction	-0.020532207	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License