Kinoprene_CONF226_octanol

Title:	Kinoprene_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350224
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_CONF226_octanol
O	4.370003	-2.452596	1.933573
O	4.492850	-1.613812	-0.132566
C	-3.116669	0.195735	0.473840
C	-3.154612	1.140336	-0.729480
C	-4.133723	2.299455	-0.582706
C	-4.144743	3.205517	-1.808433
C	-5.197032	4.315407	-1.784953
C	-2.385120	-1.118259	0.144665
C	-2.519130	0.857971	1.710053
C	-5.011405	5.264332	-0.605728
C	-5.177104	5.089824	-3.098407
C	-0.951690	-0.939207	-0.224772
C	0.071824	-1.417513	0.491069
C	1.483793	-1.284093	0.142174
C	1.825437	-0.504855	-1.087559
C	2.369444	-1.882874	0.968313
C	3.822110	-1.942380	0.818087
C	5.783894	-2.606864	1.958021
C	6.230731	-3.721784	1.132400
C	6.607400	-4.654874	0.477410
H	-4.150179	-0.085949	0.707420
H	-2.151726	1.540827	-0.916470
H	-3.423138	0.567058	-1.624120
H	-5.140943	1.901479	-0.413452
H	-3.883581	2.884162	0.306131
H	-4.308292	2.590226	-2.700293
H	-3.153428	3.658124	-1.932879
H	-6.181865	3.842085	-1.686744
H	-2.903726	-1.598872	-0.692342
H	-2.465454	-1.797711	0.997450
H	-1.509021	1.227468	1.519126
H	-3.118565	1.704885	2.046136
H	-2.459483	0.156551	2.545119
H	-4.018065	5.720867	-0.621162
H	-5.127451	4.760875	0.355005
H	-5.744543	6.073178	-0.632853
H	-5.335631	4.432103	-3.955508
H	-5.955996	5.854692	-3.123941
H	-4.218142	5.593813	-3.244248
H	-0.756050	-0.386790	-1.138758
H	-0.144094	-1.973618	1.399342
H	1.450545	-1.016826	-1.976452
H	2.889797	-0.349668	-1.215769
H	1.340410	0.472083	-1.059615
H	1.981059	-2.386295	1.846311
H	6.036453	-2.794682	3.001928
H	6.290127	-1.686741	1.657238
H	6.938389	-5.477988	-0.115125

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	1.422492
O1	C17	1.343434
O2	C17	1.208962
C3	C9	1.524412
C3	H21	1.096380
C3	C4	1.530258
C3	C8	1.539513
C4	H23	1.095963
C4	C5	1.524388
C4	H22	1.095965
C5	C6	1.524295
C5	H25	1.092925
C5	H24	1.096140
C6	C7	1.529614
C6	H27	1.096834
C6	H26	1.095785
C7	H28	1.097076
C7	C10	1.524955
C7	C11	1.524887
C8	C12	1.491062
C8	H29	1.095683
C8	H30	1.093321
C9	H33	1.092192
C9	H32	1.090659
C9	H31	1.092383
C10	H35	1.090845
C10	H34	1.093337
C10	H36	1.091998
C11	H39	1.093107
C11	H38	1.091947
C11	H37	1.091948
C12	C13	1.337455
C12	H40	1.085730
C13	C14	1.460543
C13	H41	1.086661
C14	C15	1.495385
C14	C16	1.351082
C15	H42	1.092149
C15	H43	1.083228
C15	H44	1.091073
C16	C17	1.461625
C16	H45	1.084046
C18	H47	1.092414
C18	H46	1.090323
C18	C19	1.457518
C19	C20	1.200645
C20	H48	1.066850

Solvation input


CPCM Dielectric	-0.02220250Eh
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	-853.24698830	Eh
Nuclear Repulsion	1415.02500130	Eh
Electronic Energy	-2268.27198960	Eh
One Electron Energy	-3964.44985651	Eh
Two Electron Energy	1696.17786691	Eh
Potential Energy	-1702.39904407	Eh
Kinetic Energy	849.15205577	Eh
Virial Ratio	2.00482238
Dispersion correction	-0.018642965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.13761	44.74011	-1.39750
y	31.65930	-31.45954	0.19976
z	-9.86537	10.30412	0.43876
μ [Debye]			3.75758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2469883	Eh
Final Single Point Energy	-853.26563126
CPCM Dielectric	-0.0222025	Eh
Nuclear Repulsion	1415.0250013	Eh
Dispersion correction	-0.018642965	Eh

Report data

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