Kinoprene_CONF183_octanol

Title:	Kinoprene_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350246
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_CONF183_octanol
O	4.240004	-0.912499	0.931156
O	3.716433	-2.516820	-0.531233
C	-3.785942	-0.218181	0.075010
C	-3.088633	1.082293	-0.326624
C	-3.856540	1.922368	-1.341936
C	-3.056534	3.102001	-1.890497
C	-2.598938	4.137859	-0.860293
C	-2.871840	-1.085999	0.954755
C	-5.097742	0.039459	0.807601
C	-1.786915	5.232617	-1.544211
C	-3.771677	4.740402	-0.095567
C	-1.628424	-1.536149	0.267270
C	-0.391441	-1.250613	0.687676
C	0.847149	-1.705544	0.062262
C	0.739202	-2.540742	-1.173163
C	1.998673	-1.319808	0.654339
C	3.360425	-1.673407	0.258177
C	5.622583	-1.146127	0.689042
C	6.089256	-2.379063	1.310442
C	6.488800	-3.382614	1.834972
H	-4.008280	-0.783323	-0.839126
H	-2.893836	1.666946	0.579945
H	-2.105649	0.847208	-0.748996
H	-4.143262	1.282795	-2.183542
H	-4.795325	2.280890	-0.911226
H	-3.657893	3.612427	-2.651738
H	-2.175193	2.715108	-2.414166
H	-1.941634	3.642832	-0.136361
H	-3.434852	-1.975459	1.260170
H	-2.621368	-0.543010	1.871453
H	-5.811501	0.588985	0.192989
H	-5.578885	-0.895936	1.100452
H	-4.929126	0.621787	1.717300
H	-2.390874	5.773777	-2.277365
H	-0.923056	4.821449	-2.071075
H	-1.412593	5.963261	-0.824221
H	-4.486233	5.211184	-0.776497
H	-4.315257	3.993275	0.485333
H	-3.433936	5.506676	0.605316
H	-1.774690	-2.138153	-0.625688
H	-0.276545	-0.643650	1.581672
H	1.698382	-2.774330	-1.618985
H	0.134083	-2.025588	-1.921049
H	0.231370	-3.481873	-0.952475
H	1.929304	-0.676930	1.524467
H	6.141676	-0.293218	1.126558
H	5.844364	-1.152494	-0.380607
H	6.835874	-4.281622	2.293456

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	1.422929
O1	C17	1.343704
O2	C17	1.208824
C3	C9	1.524430
C3	C4	1.529308
C3	H21	1.097481
C3	C8	1.537089
C4	H22	1.096190
C4	H23	1.095409
C4	C5	1.525210
C5	H25	1.093328
C5	C6	1.527240
C5	H24	1.095246
C6	H27	1.095754
C6	H26	1.096200
C6	C7	1.530920
C7	H28	1.095983
C7	C11	1.524198
C7	C10	1.524998
C8	H29	1.096084
C8	H30	1.094490
C8	C12	1.490421
C9	H33	1.093202
C9	H32	1.091890
C9	H31	1.090495
C10	H35	1.092198
C10	H36	1.091945
C10	H34	1.093222
C11	H39	1.092008
C11	H37	1.093568
C11	H38	1.091386
C12	C13	1.337310
C12	H40	1.086819
C13	H41	1.086662
C13	C14	1.460209
C14	C15	1.495153
C14	C16	1.351057
C15	H44	1.091936
C15	H42	1.083211
C15	H43	1.091277
C16	H45	1.084079
C16	C17	1.461624
C18	H46	1.090106
C18	H47	1.092418
C18	C19	1.457413
C19	C20	1.200784
C20	H48	1.067185

Solvation input


CPCM Dielectric	-0.02214344Eh
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	-853.24706173	Eh
Nuclear Repulsion	1447.97077409	Eh
Electronic Energy	-2301.21783582	Eh
One Electron Energy	-4030.34385605	Eh
Two Electron Energy	1729.12602023	Eh
Potential Energy	-1702.39190825	Eh
Kinetic Energy	849.14484652	Eh
Virial Ratio	2.00483100
Dispersion correction	-0.019109710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.54426	40.37300	-1.17127
y	25.48837	-24.85741	0.63096
z	-6.91566	7.17769	0.26203
μ [Debye]			3.44659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24706173	Eh
Final Single Point Energy	-853.26617144
CPCM Dielectric	-0.02214344	Eh
Nuclear Repulsion	1447.97077409	Eh
Dispersion correction	-0.019109710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License