Kinoprene_CONF723_octanol

Title:	Kinoprene_CONF723_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350097
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_CONF723_octanol
O	4.433991	-1.689627	1.001354
O	3.547596	-3.495563	0.029752
C	-3.017948	0.198410	-0.930340
C	-3.976250	1.387006	-0.829834
C	-3.350543	2.687662	-0.335492
C	-4.336810	3.849710	-0.398677
C	-3.805866	5.207443	0.073845
C	-2.496145	-0.220562	0.455842
C	-3.693737	-0.966130	-1.646210
C	-3.398089	5.193004	1.543540
C	-2.666991	5.721046	-0.801627
C	-1.462271	-1.294717	0.389584
C	-0.157302	-1.068430	0.576126
C	0.904843	-2.062377	0.455344
C	0.509172	-3.471467	0.150453
C	2.168651	-1.621217	0.638344
C	3.401380	-2.396452	0.511262
C	5.728229	-2.273462	0.908439
C	6.250458	-2.216571	-0.450958
C	6.701074	-2.152197	-1.562111
H	-2.153142	0.512216	-1.527706
H	-4.402303	1.564680	-1.823433
H	-4.821651	1.116055	-0.185957
H	-2.992391	2.566721	0.690164
H	-2.467697	2.909213	-0.944043
H	-5.220491	3.593930	0.196813
H	-4.692758	3.954684	-1.429671
H	-4.637676	5.914096	-0.026695
H	-3.346051	-0.566718	1.055007
H	-2.076010	0.646435	0.969692
H	-4.075948	-0.656451	-2.620716
H	-3.011183	-1.799464	-1.820048
H	-4.539360	-1.346966	-1.067643
H	-4.200325	4.811075	2.178973
H	-3.155445	6.198299	1.893819
H	-2.517251	4.571164	1.716310
H	-2.945580	5.730923	-1.857746
H	-2.390793	6.741529	-0.528227
H	-1.768298	5.108334	-0.703905
H	-1.809508	-2.294823	0.150026
H	0.162921	-0.057707	0.815176
H	-0.240262	-3.811942	0.866895
H	1.339817	-4.166204	0.176664
H	0.049435	-3.532373	-0.838164
H	2.309120	-0.578486	0.900013
H	5.730697	-3.301598	1.277035
H	6.361124	-1.684635	1.572758
H	7.090065	-2.108260	-2.554838

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	1.343904
O1	C18	1.422866
O2	C17	1.208832
C3	C4	1.530100
C3	C9	1.524898
C3	C8	1.539258
C3	H21	1.096909
C4	C5	1.525644
C4	H23	1.096674
C4	H22	1.095595
C5	H25	1.094914
C5	H24	1.093101
C5	C6	1.525474
C6	C7	1.532520
C6	H27	1.095750
C6	H26	1.095867
C7	C10	1.525285
C7	C11	1.525541
C7	H28	1.096072
C8	H29	1.095976
C8	C12	1.492345
C8	H30	1.091897
C9	H32	1.091121
C9	H31	1.091626
C9	H33	1.093094
C10	H35	1.091874
C10	H36	1.091975
C10	H34	1.092350
C11	H38	1.091979
C11	H37	1.092290
C11	H39	1.092069
C12	C13	1.337516
C12	H40	1.085437
C13	C14	1.459682
C13	H41	1.086853
C14	C16	1.351045
C14	C15	1.495008
C15	H42	1.091267
C15	H43	1.083198
C15	H44	1.091985
C16	H45	1.084200
C16	C17	1.461766
C18	H46	1.092215
C18	C19	1.457367
C18	H47	1.090226
C19	C20	1.200775
C20	H48	1.067123

Solvation input


CPCM Dielectric	-0.02213710Eh
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	-853.24559610	Eh
Nuclear Repulsion	1423.22917675	Eh
Electronic Energy	-2276.47477286	Eh
One Electron Energy	-3980.84812039	Eh
Two Electron Energy	1704.37334753	Eh
Potential Energy	-1702.39327346	Eh
Kinetic Energy	849.14767735	Eh
Virial Ratio	2.00482592
Dispersion correction	-0.018550736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.79161	40.72385	-1.06776
y	27.96952	-27.12444	0.84509
z	-3.04524	3.40181	0.35657
μ [Debye]			3.57791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2455961	Eh
Final Single Point Energy	-853.26414684
CPCM Dielectric	-0.0221371	Eh
Nuclear Repulsion	1423.22917675	Eh
Dispersion correction	-0.018550736	Eh

Report data

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