Kinoprene_CONF173_octanol

Title:	Kinoprene_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350250
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_CONF173_octanol
O	4.134436	-2.892731	1.752599
O	4.159573	-2.544435	-0.451524
C	-3.165218	0.284390	0.074337
C	-4.288967	1.146467	0.655858
C	-4.318315	2.609799	0.219593
C	-4.474761	2.799471	-1.285053
C	-4.750244	4.240257	-1.720691
C	-1.786170	0.837458	0.459808
C	-3.324307	-1.159109	0.537757
C	-3.599843	5.178458	-1.370014
C	-5.043494	4.295173	-3.215932
C	-0.651864	0.078380	-0.137726
C	0.313334	-0.515761	0.572426
C	1.465383	-1.220969	0.018709
C	1.561643	-1.337569	-1.468588
C	2.356352	-1.713236	0.907827
C	3.610171	-2.404962	0.615540
C	5.382320	-3.569333	1.658902
C	6.492162	-2.644257	1.467666
C	7.415302	-1.889809	1.330145
H	-3.241966	0.297366	-1.019157
H	-5.246585	0.685770	0.389635
H	-4.229871	1.102243	1.749394
H	-5.158486	3.096294	0.726596
H	-3.423536	3.126928	0.576675
H	-5.298024	2.164912	-1.633498
H	-3.578810	2.441250	-1.805563
H	-5.644898	4.586065	-1.188037
H	-1.693333	0.859293	1.550457
H	-1.709113	1.874891	0.116062
H	-3.215768	-1.239577	1.622725
H	-4.310078	-1.549266	0.276748
H	-2.583609	-1.820445	0.084928
H	-3.799353	6.194434	-1.717302
H	-2.668680	4.849727	-1.839821
H	-3.423639	5.236589	-0.294910
H	-5.285062	5.309283	-3.540853
H	-4.181127	3.961521	-3.799116
H	-5.887454	3.655793	-3.483469
H	-0.633779	0.035343	-1.223625
H	0.267187	-0.458698	1.656520
H	0.646247	-1.776441	-1.869357
H	2.397884	-1.941592	-1.798981
H	1.660020	-0.348695	-1.921323
H	2.141705	-1.584221	1.962516
H	5.372094	-4.319601	0.864967
H	5.499463	-4.095835	2.606171
H	8.234075	-1.216936	1.207634

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	1.422598
O1	C17	1.343754
O2	C17	1.208272
C3	H21	1.096261
C3	C9	1.524387
C3	C4	1.531063
C3	C8	1.535007
C4	H23	1.096024
C4	H22	1.095513
C4	C5	1.527262
C5	H24	1.095270
C5	C6	1.524602
C5	H25	1.093416
C6	H27	1.096349
C6	H26	1.096285
C6	C7	1.530208
C7	C10	1.525326
C7	H28	1.097137
C7	C11	1.524715
C8	H30	1.095612
C8	H29	1.094811
C8	C12	1.489932
C9	H33	1.091354
C9	H32	1.091830
C9	H31	1.093349
C10	H36	1.090998
C10	H34	1.092072
C10	H35	1.093548
C11	H38	1.093208
C11	H37	1.091947
C11	H39	1.092086
C12	H40	1.086902
C12	C13	1.337508
C13	H41	1.086575
C13	C14	1.459842
C14	C15	1.494963
C14	C16	1.351549
C15	H44	1.092025
C15	H42	1.091409
C15	H43	1.083191
C16	H45	1.084014
C16	C17	1.461499
C18	H47	1.090067
C18	C19	1.457424
C18	H46	1.092401
C19	C20	1.200121
C20	H48	1.066844

Solvation input


CPCM Dielectric	-0.02215377Eh
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	-853.24702584	Eh
Nuclear Repulsion	1424.99169237	Eh
Electronic Energy	-2278.23871820	Eh
One Electron Energy	-3984.30349497	Eh
Two Electron Energy	1706.06477676	Eh
Potential Energy	-1702.39782965	Eh
Kinetic Energy	849.15080381	Eh
Virial Ratio	2.00482390
Dispersion correction	-0.019015561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.99088	44.63238	-1.35851
y	26.99758	-26.54719	0.45039
z	-11.07644	11.50332	0.42688
μ [Debye]			3.79624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24702584	Eh
Final Single Point Energy	-853.2660414
CPCM Dielectric	-0.02215377	Eh
Nuclear Repulsion	1424.99169237	Eh
Dispersion correction	-0.019015561	Eh

Report data

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