Kinoprene_CONF886_octanol

Title:	Kinoprene_CONF886_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350082
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_CONF886_octanol
O	4.415820	-1.021383	0.131344
O	3.643156	-3.107976	-0.056587
C	-3.235128	0.401598	-0.150051
C	-4.255714	1.396530	0.406048
C	-4.884539	2.344541	-0.613711
C	-3.892370	3.164712	-1.435519
C	-2.891466	4.000944	-0.635616
C	-2.596803	-0.367620	1.020365
C	-3.851971	-0.538597	-1.177572
C	-1.923533	4.703709	-1.581440
C	-3.581666	5.011651	0.273093
C	-1.495070	-1.283731	0.602186
C	-0.199811	-0.964985	0.701991
C	0.920242	-1.811127	0.300666
C	0.608379	-3.169965	-0.238828
C	2.156327	-1.283906	0.439526
C	3.430863	-1.934790	0.142217
C	5.736227	-1.489936	-0.118623
C	6.295574	-2.195647	1.027223
C	6.776644	-2.758185	1.972649
H	-2.429808	0.962944	-0.637593
H	-5.055812	0.837606	0.904744
H	-3.773337	1.985611	1.193040
H	-5.520056	1.780961	-1.302860
H	-5.565568	3.014953	-0.081155
H	-4.456618	3.833494	-2.095893
H	-3.336194	2.497297	-2.102341
H	-2.303003	3.325907	-0.003235
H	-3.376193	-0.944909	1.529491
H	-2.212764	0.356917	1.743721
H	-4.651078	-1.138044	-0.733291
H	-4.281070	0.009122	-2.017804
H	-3.115178	-1.227440	-1.594605
H	-1.393484	3.989292	-2.215120
H	-1.171698	5.275997	-1.034041
H	-2.449437	5.399613	-2.240372
H	-2.852086	5.621094	0.810588
H	-4.215523	5.691549	-0.302810
H	-4.213180	4.531890	1.022974
H	-1.785996	-2.241535	0.182808
H	0.062856	0.001354	1.124798
H	0.148177	-3.787858	0.535007
H	1.479765	-3.694757	-0.611172
H	-0.114994	-3.093901	-1.052051
H	2.236459	-0.265512	0.802822
H	6.326340	-0.597039	-0.325649
H	5.772853	-2.121468	-1.009162
H	7.203870	-3.258603	2.812676

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	1.423201
O1	C17	1.343343
O2	C17	1.208700
C3	C8	1.539165
C3	C4	1.529945
C3	C9	1.523240
C3	H21	1.096060
C4	C5	1.527761
C4	H23	1.095016
C4	H22	1.096016
C5	C6	1.527235
C5	H25	1.094015
C5	H24	1.093815
C6	H27	1.095183
C6	H26	1.096239
C6	C7	1.530012
C7	C11	1.524355
C7	H28	1.096298
C7	C10	1.524912
C8	H30	1.093473
C8	H29	1.095409
C8	C12	1.492631
C9	H33	1.091460
C9	H32	1.090922
C9	H31	1.093295
C10	H35	1.091978
C10	H34	1.092197
C10	H36	1.093183
C11	H38	1.093481
C11	H37	1.092066
C11	H39	1.091468
C12	C13	1.337631
C12	H40	1.085313
C13	C14	1.459978
C13	H41	1.087001
C14	C16	1.350981
C14	C15	1.494909
C15	H43	1.083218
C15	H44	1.091048
C15	H42	1.091970
C16	H45	1.084219
C16	C17	1.461672
C18	H46	1.090118
C18	H47	1.092352
C18	C19	1.457347
C19	C20	1.200711
C20	H48	1.067045

Solvation input


CPCM Dielectric	-0.02231741Eh
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	-853.24505836	Eh
Nuclear Repulsion	1450.42533691	Eh
Electronic Energy	-2303.67039527	Eh
One Electron Energy	-4035.12641968	Eh
Two Electron Energy	1731.45602441	Eh
Potential Energy	-1702.39301543	Eh
Kinetic Energy	849.14795707	Eh
Virial Ratio	2.00482496
Dispersion correction	-0.019718644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.21983	41.14168	-1.07815
y	25.06516	-24.18834	0.87682
z	-6.82096	6.74851	-0.07245
μ [Debye]			3.53708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24505836	Eh
Final Single Point Energy	-853.26477701
CPCM Dielectric	-0.02231741	Eh
Nuclear Repulsion	1450.42533691	Eh
Dispersion correction	-0.019718644	Eh

Report data

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