Kinoprene_CONF228_water

Title:	Kinoprene_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350005
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_CONF228_water
O	4.078375	-3.209660	1.606877
O	4.143346	-2.120008	-0.342505
C	-3.041049	0.386709	0.694193
C	-3.110690	1.156208	-0.626252
C	-3.797654	2.514182	-0.526723
C	-3.891907	3.212822	-1.878551
C	-4.689682	4.517886	-1.882099
C	-2.622751	-1.080789	0.477643
C	-2.134869	1.066038	1.714566
C	-4.076008	5.573491	-0.968730
C	-4.812718	5.055757	-3.303600
C	-1.259673	-1.234406	-0.105779
C	-0.214028	-1.738244	0.559554
C	1.141443	-1.858435	0.031435
C	1.374502	-1.436073	-1.383672
C	2.078997	-2.346403	0.874676
C	3.503091	-2.520039	0.605006
C	5.479776	-3.446661	1.514205
C	6.255224	-2.237592	1.759072
C	6.902467	-1.250136	1.975170
H	-4.053801	0.351711	1.111749
H	-2.099519	1.294709	-1.025547
H	-3.645608	0.546632	-1.362986
H	-4.804947	2.379549	-0.116365
H	-3.261648	3.149823	0.182715
H	-4.348542	2.524069	-2.597976
H	-2.881165	3.413831	-2.254112
H	-5.699010	4.295867	-1.515194
H	-3.349715	-1.548606	-0.194058
H	-2.678613	-1.612259	1.430789
H	-1.123184	1.199010	1.325470
H	-2.509480	2.050981	1.994200
H	-2.059295	0.476950	2.630539
H	-3.044052	5.787497	-1.259048
H	-4.066940	5.263658	0.076883
H	-4.632333	6.511161	-1.022147
H	-3.830263	5.300637	-3.715363
H	-5.275108	4.325181	-3.970238
H	-5.418200	5.963295	-3.338401
H	-1.132774	-0.893882	-1.128624
H	-0.359390	-2.071961	1.583412
H	2.372189	-1.657366	-1.740918
H	1.207067	-0.362539	-1.488972
H	0.660505	-1.930149	-2.043618
H	1.761121	-2.645723	1.866617
H	5.746726	-3.881185	0.548638
H	5.700152	-4.189615	2.279886
H	7.478584	-0.373687	2.171335

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	1.424318
O1	C17	1.345464
O2	C17	1.211498
C3	C9	1.524405
C3	H21	1.096013
C3	C8	1.541239
C3	C4	1.529887
C4	H23	1.095672
C4	C5	1.525096
C4	H22	1.095941
C5	C6	1.524605
C5	H25	1.092998
C5	H24	1.095974
C6	C7	1.529591
C6	H27	1.096836
C6	H26	1.095659
C7	C10	1.524841
C7	H28	1.096656
C7	C11	1.524831
C8	H30	1.092734
C8	H29	1.094766
C8	C12	1.490624
C9	H31	1.092055
C9	H33	1.091670
C9	H32	1.090248
C10	H34	1.093168
C10	H35	1.090589
C10	H36	1.091593
C11	H37	1.093038
C11	H39	1.091533
C11	H38	1.091766
C12	C13	1.337869
C12	H40	1.085482
C13	C14	1.459677
C13	H41	1.086638
C14	C15	1.495070
C14	C16	1.352100
C15	H43	1.091603
C15	H42	1.082578
C15	H44	1.090611
C16	C17	1.459765
C16	H45	1.083783
C18	C19	1.457095
C18	H47	1.089410
C18	H46	1.091968
C19	C20	1.200288
C20	H48	1.067031

Solvation input


CPCM Dielectric	-0.02662269Eh
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	-853.23375713	Eh
Nuclear Repulsion	1421.81391074	Eh
Electronic Energy	-2275.04766787	Eh
One Electron Energy	-3978.14579700	Eh
Two Electron Energy	1703.09812913	Eh
Potential Energy	-1702.38936002	Eh
Kinetic Energy	849.15560288	Eh
Virial Ratio	2.00480260
Dispersion correction	-0.018722024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.68536	41.15840	-1.52696
y	31.43814	-31.55356	-0.11542
z	-11.11516	11.48694	0.37178
μ [Debye]			4.00537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23375713	Eh
Final Single Point Energy	-853.25247916
CPCM Dielectric	-0.02662269	Eh
Nuclear Repulsion	1421.81391074	Eh
Dispersion correction	-0.018722024	Eh

Report data

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