Kinoprene_CONF305_octanol

Title:	Kinoprene_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350196
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_CONF305_octanol
O	3.791959	-0.386060	0.305420
O	3.297461	-2.344473	-0.647027
C	-4.258509	-0.435428	0.042692
C	-3.623500	0.515852	-0.976849
C	-2.980194	1.772437	-0.399136
C	-2.233671	2.568677	-1.465579
C	-1.432444	3.772592	-0.957977
C	-3.246782	-0.955863	1.078300
C	-5.453761	0.185687	0.755977
C	-2.315846	4.819094	-0.287518
C	-0.288040	3.357356	-0.037573
C	-2.028293	-1.551817	0.462398
C	-0.789653	-1.086047	0.658095
C	0.428964	-1.631505	0.068264
C	0.296296	-2.823493	-0.823652
C	1.582485	-0.995899	0.371809
C	2.932382	-1.351550	-0.061506
C	5.166500	-0.578388	-0.006161
C	5.793237	-1.558662	0.871364
C	6.323798	-2.343020	1.609441
H	-4.622364	-1.302694	-0.520661
H	-2.866706	-0.034158	-1.546747
H	-4.387687	0.805084	-1.706441
H	-3.744384	2.400133	0.068158
H	-2.285316	1.495134	0.397970
H	-2.948642	2.912295	-2.221544
H	-1.546440	1.894072	-1.988759
H	-0.984196	4.240502	-1.841998
H	-3.747274	-1.720554	1.682881
H	-2.964072	-0.155228	1.767105
H	-6.196643	0.548929	0.042994
H	-5.949385	-0.541720	1.402326
H	-5.160098	1.028906	1.384505
H	-1.746054	5.719168	-0.047215
H	-2.744320	4.450840	0.647160
H	-3.144207	5.120298	-0.932871
H	0.346898	2.599670	-0.502906
H	0.347746	4.210749	0.207228
H	-0.650925	2.946906	0.907257
H	-2.192312	-2.405136	-0.190189
H	-0.658336	-0.226795	1.310431
H	-0.394718	-2.604576	-1.639825
H	-0.127520	-3.664361	-0.271021
H	1.236425	-3.144033	-1.255416
H	1.524134	-0.120711	1.009043
H	5.634889	0.395820	0.135892
H	5.303844	-0.860046	-1.052601
H	6.791070	-3.044580	2.263804

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	1.422475
O1	C17	1.343755
O2	C17	1.209138
C3	C4	1.532199
C3	H21	1.096315
C3	C9	1.524200
C3	C8	1.538482
C4	H23	1.095418
C4	H22	1.095460
C4	C5	1.525320
C5	C6	1.525974
C5	H24	1.093779
C5	H25	1.093220
C6	C7	1.532656
C6	H26	1.095783
C6	H27	1.095945
C7	H28	1.096065
C7	C11	1.526180
C7	C10	1.524822
C8	C12	1.489702
C8	H29	1.095793
C8	H30	1.093341
C9	H32	1.092031
C9	H31	1.091862
C9	H33	1.091927
C10	H35	1.092165
C10	H34	1.092036
C10	H36	1.092422
C11	H37	1.092597
C11	H38	1.091985
C11	H39	1.092181
C12	H40	1.086704
C12	C13	1.337710
C13	C14	1.459607
C13	H41	1.086784
C14	C16	1.351571
C14	C15	1.494641
C15	H44	1.083055
C15	H42	1.091588
C15	H43	1.091824
C16	H45	1.084171
C16	C17	1.461667
C18	H46	1.090252
C18	H47	1.092351
C18	C19	1.457322
C19	C20	1.200612
C20	H48	1.067108

Solvation input


CPCM Dielectric	-0.02203132Eh
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	-853.24522341	Eh
Nuclear Repulsion	1502.21149060	Eh
Electronic Energy	-2355.45671401	Eh
One Electron Energy	-4138.88195858	Eh
Two Electron Energy	1783.42524457	Eh
Potential Energy	-1702.39321008	Eh
Kinetic Energy	849.14798667	Eh
Virial Ratio	2.00482512
Dispersion correction	-0.020926314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.58727	34.35741	-1.22986
y	19.83662	-19.18246	0.65415
z	-2.61473	2.77506	0.16032
μ [Debye]			3.56412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24522341	Eh
Final Single Point Energy	-853.26614972
CPCM Dielectric	-0.02203132	Eh
Nuclear Repulsion	1502.2114906	Eh
Dispersion correction	-0.020926314	Eh

Report data

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