Kinoprene_CONF34_octanol

Title:	Kinoprene_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350185
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_CONF34_octanol
O	3.557071	-1.864422	1.267571
O	3.163876	-1.603026	-0.915023
C	-4.407014	-0.210293	0.150550
C	-3.795485	1.176199	0.380373
C	-2.644825	1.562194	-0.543332
C	-2.153178	2.984227	-0.301943
C	-0.959740	3.398740	-1.165729
C	-3.534252	-1.363875	0.675121
C	-5.780182	-0.288404	0.810834
C	-0.685043	4.890303	-1.011665
C	0.293471	2.593098	-0.835717
C	-2.233342	-1.539648	-0.028466
C	-1.042172	-1.608077	0.576470
C	0.240517	-1.718793	-0.110217
C	0.222962	-1.827199	-1.601703
C	1.349499	-1.695617	0.662495
C	2.739004	-1.717085	0.211516
C	4.956783	-1.862167	1.010233
C	5.449572	-0.521253	0.721191
C	5.872031	0.583754	0.514831
H	-4.542215	-0.353412	-0.928901
H	-4.589411	1.922386	0.263880
H	-3.469876	1.251999	1.424912
H	-1.816803	0.865332	-0.415984
H	-2.967986	1.463822	-1.585939
H	-1.880536	3.102192	0.754200
H	-2.981036	3.680329	-0.477874
H	-1.219329	3.210388	-2.214920
H	-4.106073	-2.291573	0.549453
H	-3.371698	-1.243316	1.750770
H	-6.251353	-1.260199	0.650660
H	-5.707837	-0.131877	1.890169
H	-6.454234	0.472885	0.414314
H	0.144205	5.213598	-1.644306
H	-0.425480	5.138926	0.020819
H	-1.557253	5.488416	-1.283764
H	0.567278	2.707627	0.216731
H	0.168330	1.525830	-1.026765
H	1.145511	2.925362	-1.432434
H	-2.294066	-1.613334	-1.110832
H	-1.000722	-1.524262	1.658937
H	1.198892	-2.020907	-2.029595
H	-0.160756	-0.904775	-2.044114
H	-0.448806	-2.628260	-1.913657
H	1.217866	-1.642724	1.737289
H	5.214689	-2.545900	0.198321
H	5.421331	-2.242714	1.920023
H	6.253333	1.559457	0.310543

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	1.343947
O1	C18	1.423173
O2	C17	1.209387
C3	H21	1.097259
C3	C8	1.538714
C3	C9	1.525669
C3	C4	1.532693
C4	H23	1.096735
C4	H22	1.095757
C4	C5	1.525202
C5	H24	1.089704
C5	H25	1.095965
C5	C6	1.523865
C6	C7	1.530438
C6	H26	1.097127
C6	H27	1.095837
C7	C11	1.525944
C7	C10	1.524452
C7	H28	1.097117
C8	H30	1.094522
C8	H29	1.096994
C8	C12	1.489395
C9	H33	1.091391
C9	H31	1.091807
C9	H32	1.093023
C10	H34	1.091974
C10	H35	1.093256
C10	H36	1.092029
C11	H37	1.093496
C11	H39	1.091990
C11	H38	1.091431
C12	H40	1.086569
C12	C13	1.337728
C13	H41	1.086498
C13	C14	1.459140
C14	C15	1.495523
C14	C16	1.351837
C15	H44	1.091002
C15	H42	1.083076
C15	H43	1.092627
C16	C17	1.461016
C16	H45	1.084116
C18	H47	1.090109
C18	H46	1.092340
C18	C19	1.457545
C19	C20	1.200873
C20	H48	1.067296

Solvation input


CPCM Dielectric	-0.02228104Eh
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	-853.24514961	Eh
Nuclear Repulsion	1509.00533597	Eh
Electronic Energy	-2362.25048557	Eh
One Electron Energy	-4152.65067129	Eh
Two Electron Energy	1790.40018572	Eh
Potential Energy	-1702.39388064	Eh
Kinetic Energy	849.14873103	Eh
Virial Ratio	2.00482415
Dispersion correction	-0.020774120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.71216	30.41773	-1.29443
y	18.93683	-19.12462	-0.18780
z	-4.32491	4.78696	0.46205
μ [Debye]			3.52598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24514961	Eh
Final Single Point Energy	-853.26592373
CPCM Dielectric	-0.02228104	Eh
Nuclear Repulsion	1509.00533597	Eh
Dispersion correction	-0.020774120	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License