Kinoprene_CONF635_water

Title:	Kinoprene_CONF635_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349908
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_CONF635_water
O	3.480761	-1.445371	-0.954255
O	3.224248	-2.662142	0.902696
C	-3.602940	-0.219412	-0.503977
C	-3.070619	0.959385	0.318314
C	-2.646012	2.160050	-0.517441
C	-2.111738	3.301985	0.338205
C	-1.701434	4.554647	-0.437337
C	-3.561405	-1.517420	0.300249
C	-5.025653	0.043623	-0.985644
C	-1.314535	5.669504	0.527361
C	-0.561695	4.280704	-1.412624
C	-2.214847	-2.083771	0.612797
C	-1.050272	-1.695277	0.080551
C	0.258290	-2.243600	0.422197
C	0.321117	-3.343463	1.432269
C	1.322406	-1.694830	-0.206717
C	2.729166	-2.014230	0.006351
C	4.888243	-1.650819	-0.886006
C	5.506248	-0.916377	0.210556
C	6.042840	-0.296650	1.088411
H	-2.969885	-0.339680	-1.390904
H	-3.840119	1.261003	1.038613
H	-2.211940	0.639662	0.915680
H	-1.881457	1.833320	-1.229080
H	-3.486877	2.523157	-1.117500
H	-1.251721	2.947395	0.919548
H	-2.877259	3.579301	1.071216
H	-2.570029	4.892975	-1.015062
H	-4.128434	-2.298223	-0.222363
H	-4.098860	-1.376119	1.245512
H	-5.382573	-0.759097	-1.633280
H	-5.715192	0.118439	-0.141204
H	-5.096389	0.973910	-1.550942
H	-0.449646	5.381842	1.130727
H	-2.129352	5.907847	1.213657
H	-1.052842	6.586516	-0.003889
H	-0.832050	3.545526	-2.171319
H	-0.265805	5.190956	-1.937609
H	0.319280	3.903841	-0.886277
H	-2.224685	-2.891033	1.338390
H	-1.037303	-0.888391	-0.645225
H	1.284412	-3.837309	1.468663
H	-0.434998	-4.098780	1.219600
H	0.105143	-2.951989	2.428396
H	1.133142	-0.927582	-0.948459
H	5.279520	-1.290420	-1.836751
H	5.129117	-2.713515	-0.812957
H	6.509053	0.255648	1.873418

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	C17	1.345830
O1	C18	1.424034
O2	C17	1.211747
C3	C8	1.527524
C3	H21	1.096295
C3	C9	1.524894
C3	C4	1.532674
C4	H23	1.093800
C4	C5	1.523277
C4	H22	1.096328
C5	C6	1.523678
C5	H25	1.094976
C5	H24	1.094407
C6	H26	1.096961
C6	H27	1.095551
C6	C7	1.529371
C7	H28	1.096672
C7	C10	1.524218
C7	C11	1.524872
C8	H30	1.096515
C8	C12	1.493874
C8	H29	1.097405
C9	H33	1.090871
C9	H32	1.092767
C9	H31	1.091414
C10	H36	1.091614
C10	H35	1.091667
C10	H34	1.093084
C11	H39	1.093245
C11	H38	1.091659
C11	H37	1.090503
C12	H40	1.085474
C12	C13	1.338076
C13	C14	1.459354
C13	H41	1.085350
C14	C15	1.494621
C14	C16	1.352414
C15	H42	1.083118
C15	H44	1.091863
C15	H43	1.089698
C16	C17	1.458214
C16	H45	1.083823
C18	H47	1.092099
C18	C19	1.457321
C18	H46	1.089450
C19	C20	1.201092
C20	H48	1.067063

Solvation input


CPCM Dielectric	-0.02727242Eh
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	-853.23262412	Eh
Nuclear Repulsion	1470.63603464	Eh
Electronic Energy	-2323.86865876	Eh
One Electron Energy	-4075.86172930	Eh
Two Electron Energy	1751.99307054	Eh
Potential Energy	-1702.38869199	Eh
Kinetic Energy	849.15606787	Eh
Virial Ratio	2.00480071
Dispersion correction	-0.018950020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.27428	30.81043	-1.46385
y	23.62668	-23.41157	0.21511
z	-1.77962	1.16334	-0.61628
μ [Debye]			4.07397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23262412	Eh
Final Single Point Energy	-853.25157414
CPCM Dielectric	-0.02727242	Eh
Nuclear Repulsion	1470.63603464	Eh
Dispersion correction	-0.018950020	Eh

Report data

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