Kinoprene_CONF439_octanol

Title:	Kinoprene_CONF439_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350161
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_CONF439_octanol
O	3.508842	-2.880679	-0.643831
O	3.600402	-2.021608	1.415053
C	-3.164025	-0.105392	-1.128464
C	-2.890438	0.990416	-0.097948
C	-3.042671	2.413396	-0.624300
C	-2.602794	3.451841	0.401565
C	-2.781480	4.908599	-0.029171
C	-2.787473	-1.488687	-0.576821
C	-4.615320	-0.107292	-1.592916
C	-2.468033	5.844986	1.132947
C	-1.924240	5.257576	-1.241660
C	-1.338095	-1.609036	-0.249233
C	-0.846386	-1.995001	0.931232
C	0.579410	-2.076097	1.269742
C	0.863520	-1.820667	2.715791
C	1.486725	-2.379107	0.319025
C	2.940165	-2.390227	0.471445
C	4.930243	-2.913937	-0.689635
C	5.494875	-1.585072	-0.889480
C	5.975221	-0.500304	-1.075133
H	-2.526741	0.084205	-2.001696
H	-3.550558	0.842432	0.765495
H	-1.870262	0.875085	0.283437
H	-2.451250	2.515095	-1.539801
H	-4.081788	2.607975	-0.907942
H	-1.549142	3.284983	0.656815
H	-3.165080	3.287563	1.327744
H	-3.833701	5.053083	-0.304115
H	-3.031760	-2.240376	-1.336795
H	-3.396986	-1.723075	0.301561
H	-4.801333	-0.907586	-2.312065
H	-5.297489	-0.254739	-0.751637
H	-4.889906	0.830122	-2.078184
H	-3.102869	5.638116	1.997110
H	-2.619685	6.890786	0.858030
H	-1.429240	5.738795	1.456504
H	-2.029677	6.310577	-1.510889
H	-0.865305	5.076015	-1.038453
H	-2.194526	4.673612	-2.122649
H	-0.650941	-1.335495	-1.047301
H	-1.536677	-2.203251	1.744828
H	0.510674	-0.825291	2.996232
H	1.907979	-1.905864	2.989682
H	0.289867	-2.527816	3.320360
H	1.130420	-2.637316	-0.670802
H	5.180080	-3.554795	-1.535554
H	5.349227	-3.375038	0.207590
H	6.383648	0.469279	-1.254724

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	1.422528
O1	C17	1.344536
O2	C17	1.209210
C3	H21	1.097548
C3	C9	1.523803
C3	C4	1.528924
C3	C8	1.536101
C4	H23	1.095224
C4	C5	1.524826
C4	H22	1.096901
C5	H24	1.094652
C5	H25	1.094567
C5	C6	1.524552
C6	C7	1.529577
C6	H27	1.095883
C6	H26	1.096894
C7	C10	1.524988
C7	H28	1.097105
C7	C11	1.525377
C8	H30	1.094531
C8	H29	1.096482
C8	C12	1.490803
C9	H32	1.093090
C9	H33	1.090700
C9	H31	1.091900
C10	H35	1.091914
C10	H34	1.092058
C10	H36	1.093186
C11	H39	1.090968
C11	H37	1.091976
C11	H38	1.093435
C12	C13	1.335756
C12	H40	1.088080
C13	C14	1.467672
C13	H41	1.087110
C14	C16	1.348665
C14	C15	1.495667
C15	H42	1.092667
C15	H43	1.083129
C15	H44	1.092996
C16	C17	1.461452
C16	H45	1.083228
C18	H47	1.092325
C18	H46	1.090274
C18	C19	1.457611
C19	C20	1.200800
C20	H48	1.067313

Solvation input


CPCM Dielectric	-0.02204093Eh
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	-853.24466808	Eh
Nuclear Repulsion	1445.03722171	Eh
Electronic Energy	-2298.28188980	Eh
One Electron Energy	-4024.66105129	Eh
Two Electron Energy	1726.37916149	Eh
Potential Energy	-1702.38723479	Eh
Kinetic Energy	849.14256671	Eh
Virial Ratio	2.00483087
Dispersion correction	-0.018404459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.75185	34.43854	-1.31330
y	28.78440	-28.95064	-0.16624
z	-1.34297	0.69621	-0.64676
μ [Debye]			3.74490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24466808	Eh
Final Single Point Energy	-853.26307254
CPCM Dielectric	-0.02204093	Eh
Nuclear Repulsion	1445.03722171	Eh
Dispersion correction	-0.018404459	Eh

Report data

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