Kinoprene_CONF102_octanol

Title:	Kinoprene_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350292
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_CONF102_octanol
O	3.480447	-1.543658	1.252540
O	3.135632	-1.341038	-0.945257
C	-4.021416	0.139478	0.151112
C	-3.194022	1.108504	1.005380
C	-3.085144	2.525431	0.442850
C	-2.280450	2.645579	-0.853704
C	-0.851645	2.095582	-0.811290
C	-3.576781	-1.320838	0.375680
C	-5.511938	0.295900	0.429031
C	-0.179952	2.261451	-2.170163
C	-0.011602	2.743325	0.282949
C	-2.256492	-1.570228	-0.267357
C	-1.095998	-1.687354	0.386827
C	0.218520	-1.730102	-0.247076
C	0.273449	-1.839021	-1.737536
C	1.289361	-1.619789	0.569623
C	2.688241	-1.495018	0.168185
C	4.876390	-1.360902	1.046679
C	5.205051	0.029730	0.757157
C	5.485415	1.177061	0.540725
H	-3.855675	0.367701	-0.908223
H	-3.637931	1.153420	2.005880
H	-2.186403	0.711399	1.153544
H	-4.086541	2.931970	0.268023
H	-2.640900	3.170335	1.206294
H	-2.240837	3.703610	-1.137743
H	-2.819276	2.145588	-1.665383
H	-0.902777	1.021869	-0.602084
H	-4.323791	-1.990030	-0.062952
H	-3.539507	-1.536500	1.447652
H	-6.112513	-0.316262	-0.246504
H	-5.754773	-0.003013	1.451793
H	-5.835825	1.331058	0.304179
H	-0.753985	1.777479	-2.963453
H	0.821266	1.825492	-2.175906
H	-0.078565	3.316859	-2.437156
H	-0.416120	2.559553	1.279728
H	1.009340	2.355422	0.275375
H	0.047557	3.826756	0.147117
H	-2.264828	-1.569263	-1.353633
H	-1.103445	-1.669490	1.473154
H	-0.038490	-0.898614	-2.199420
H	-0.416986	-2.607972	-2.086405
H	1.261923	-2.079648	-2.111056
H	1.113477	-1.577989	1.638579
H	5.253881	-2.014923	0.256910
H	5.350059	-1.666151	1.980306
H	5.730876	2.197749	0.347811

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	1.422827
O1	C17	1.343794
O2	C17	1.209802
C3	C8	1.542937
C3	H21	1.096242
C3	C9	1.524258
C3	C4	1.534068
C4	H23	1.093134
C4	C5	1.528390
C4	H22	1.095478
C5	H24	1.094822
C5	H25	1.093664
C5	C6	1.530693
C6	H26	1.096210
C6	H27	1.095056
C6	C7	1.531594
C7	H28	1.095099
C7	C10	1.524867
C7	C11	1.524009
C8	H30	1.094086
C8	C12	1.489582
C8	H29	1.094641
C9	H32	1.092868
C9	H31	1.091687
C9	H33	1.091807
C10	H34	1.092269
C10	H36	1.093367
C10	H35	1.092031
C11	H38	1.092176
C11	H37	1.091318
C11	H39	1.093514
C12	H40	1.086308
C12	C13	1.337319
C13	H41	1.086499
C13	C14	1.460006
C14	C15	1.495444
C14	C16	1.351246
C15	H44	1.083743
C15	H43	1.090732
C15	H42	1.093164
C16	H45	1.084135
C16	C17	1.460680
C18	H46	1.092693
C18	H47	1.090504
C18	C19	1.457978
C19	C20	1.200756
C20	H48	1.067366

Solvation input


CPCM Dielectric	-0.02193963Eh
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	-853.24346085	Eh
Nuclear Repulsion	1561.22113924	Eh
Electronic Energy	-2414.46460009	Eh
One Electron Energy	-4256.99669176	Eh
Two Electron Energy	1842.53209168	Eh
Potential Energy	-1702.37861909	Eh
Kinetic Energy	849.13515825	Eh
Virial Ratio	2.00483822
Dispersion correction	-0.023477425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.39050	29.18552	-1.20498
y	15.47635	-15.62251	-0.14616
z	-4.51224	5.03751	0.52527
μ [Debye]			3.36177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24346085	Eh
Final Single Point Energy	-853.26693827
CPCM Dielectric	-0.02193963	Eh
Nuclear Repulsion	1561.22113924	Eh
Dispersion correction	-0.023477425	Eh

Report data

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