Kinoprene_CONF115_octanol

Title:	Kinoprene_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350282
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_octanol
O	3.743519	-2.043299	1.260628
O	3.445525	-1.239238	-0.802017
C	-3.994643	0.095817	0.279865
C	-3.253336	1.234221	0.987585
C	-3.505062	2.627040	0.411513
C	-3.049098	2.816014	-1.036059
C	-1.594052	2.441160	-1.326746
C	-3.311248	-1.257730	0.539237
C	-5.457945	0.040904	0.700945
C	-1.282905	2.631837	-2.806714
C	-0.612827	3.229521	-0.467253
C	-1.986976	-1.347461	-0.137700
C	-0.814791	-1.490095	0.489800
C	0.493987	-1.495383	-0.157905
C	0.537720	-1.341529	-1.644596
C	1.569219	-1.635145	0.647727
C	2.974795	-1.606584	0.249165
C	5.152269	-2.033723	1.060573
C	5.704341	-0.688437	1.155435
C	6.173173	0.411459	1.265752
H	-3.961657	0.267681	-0.802291
H	-3.537080	1.228457	2.046010
H	-2.177492	1.038486	0.975438
H	-4.570099	2.871644	0.474504
H	-3.003231	3.359529	1.050306
H	-3.204025	3.864781	-1.315228
H	-3.697642	2.238385	-1.702765
H	-1.461168	1.376903	-1.099156
H	-3.957392	-2.053265	0.151406
H	-3.208534	-1.427041	1.615513
H	-6.009788	-0.711348	0.133801
H	-5.552176	-0.208734	1.760834
H	-5.959975	0.997513	0.544785
H	-1.956532	2.046997	-3.436864
H	-0.262389	2.323302	-3.043484
H	-1.384306	3.679633	-3.101856
H	-0.749733	3.040847	0.598870
H	0.419828	2.968101	-0.707966
H	-0.724255	4.305531	-0.627233
H	-2.013360	-1.252113	-1.219720
H	-0.811672	-1.578794	1.572726
H	1.522808	-1.505167	-2.064820
H	0.212959	-0.337745	-1.929370
H	-0.151715	-2.041247	-2.118468
H	1.395273	-1.781413	1.707785
H	5.424465	-2.492620	0.107520
H	5.563143	-2.657633	1.854595
H	6.586079	1.391475	1.355249

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	1.422916
O1	C17	1.343396
O2	C17	1.208931
C3	C8	1.538308
C3	H21	1.096215
C3	C9	1.523672
C3	C4	1.531786
C4	H22	1.095814
C4	C5	1.528126
C4	H23	1.093572
C5	H24	1.094579
C5	H25	1.093815
C5	C6	1.529405
C6	H26	1.096289
C6	H27	1.094880
C6	C7	1.530416
C7	C10	1.524295
C7	H28	1.096402
C7	C11	1.524153
C8	H30	1.094343
C8	H29	1.095806
C8	C12	1.489964
C9	H33	1.091568
C9	H32	1.092961
C9	H31	1.091818
C10	H35	1.092111
C10	H34	1.092200
C10	H36	1.093283
C11	H39	1.093530
C11	H37	1.091311
C11	H38	1.092090
C12	H40	1.086533
C12	C13	1.337205
C13	C14	1.460291
C13	H41	1.086557
C14	C16	1.350815
C14	C15	1.495270
C15	H43	1.092771
C15	H42	1.083404
C15	H44	1.090633
C16	H45	1.084147
C16	C17	1.461270
C18	H47	1.090207
C18	H46	1.092240
C18	C19	1.457250
C19	C20	1.200727
C20	H48	1.067208

Solvation input


CPCM Dielectric	-0.02210028Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.24488918	Eh
Nuclear Repulsion	1521.22820512	Eh
Electronic Energy	-2374.47309430	Eh
One Electron Energy	-4176.86572917	Eh
Two Electron Energy	1802.39263487	Eh
Potential Energy	-1702.39428863	Eh
Kinetic Energy	849.14939944	Eh
Virial Ratio	2.00482305
Dispersion correction	-0.022092097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.04360	33.79997	-1.24363
y	17.90335	-18.21497	-0.31162
z	-7.01310	7.45924	0.44614
μ [Debye]			3.45045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24488918	Eh
Final Single Point Energy	-853.26698128
CPCM Dielectric	-0.02210028	Eh
Nuclear Repulsion	1521.22820512	Eh
Dispersion correction	-0.022092097	Eh

Report data

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