Kinoprene_CONF122_octanol

Title:	Kinoprene_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350277
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_CONF122_octanol
O	3.444520	-1.492436	1.390694
O	3.084404	-1.445345	-0.811597
C	-4.372436	-0.102975	0.114541
C	-3.616613	1.178203	0.493309
C	-2.526433	1.614392	-0.481973
C	-1.779258	2.854110	0.003816
C	-0.501790	3.200463	-0.769692
C	-3.636872	-1.382446	0.557218
C	-5.770165	-0.101127	0.725475
C	0.592274	2.154828	-0.570978
C	-0.765795	3.433252	-2.253012
C	-2.309717	-1.580758	-0.085910
C	-1.144161	-1.630795	0.568661
C	0.165229	-1.720342	-0.068598
C	0.205846	-1.924646	-1.549777
C	1.245060	-1.575312	0.731758
C	2.642145	-1.507150	0.312220
C	4.842068	-1.365332	1.156669
C	5.207559	-0.023215	0.723503
C	5.527823	1.084076	0.386833
H	-4.481313	-0.134209	-0.976547
H	-4.337652	1.998059	0.583221
H	-3.186318	1.053923	1.494409
H	-1.819346	0.798406	-0.637494
H	-2.981777	1.809964	-1.458063
H	-1.513382	2.717850	1.058108
H	-2.458087	3.713723	-0.022743
H	-0.129843	4.142106	-0.349885
H	-4.271388	-2.238786	0.301853
H	-3.533733	-1.380007	1.646654
H	-5.724734	-0.036787	1.815593
H	-6.355547	0.749197	0.371405
H	-6.322304	-1.008727	0.473183
H	1.533507	2.480029	-1.019226
H	0.333861	1.198972	-1.032143
H	0.782565	1.968774	0.488328
H	-1.069765	2.514321	-2.759325
H	-1.553942	4.172809	-2.411075
H	0.129990	3.797322	-2.760284
H	-2.323719	-1.661672	-1.169141
H	-1.146858	-1.529386	1.650430
H	1.193635	-2.167703	-1.921128
H	-0.133240	-1.023712	-2.065948
H	-0.471459	-2.727989	-1.839883
H	1.077171	-1.460972	1.796520
H	5.194097	-2.104901	0.434126
H	5.317808	-1.587650	2.111799
H	5.818507	2.060526	0.068583

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	1.422696
O1	C17	1.344295
O2	C17	1.209288
C3	C8	1.540800
C3	H21	1.096952
C3	C9	1.525415
C3	C4	1.534976
C4	H23	1.096723
C4	H22	1.095511
C4	C5	1.526410
C5	H24	1.090868
C5	H25	1.094686
C5	C6	1.526814
C6	H27	1.095650
C6	H26	1.095805
C6	C7	1.533036
C7	C11	1.524509
C7	C10	1.526373
C7	H28	1.096026
C8	H30	1.094310
C8	H29	1.095965
C8	C12	1.488046
C9	H32	1.091370
C9	H31	1.092960
C9	H33	1.091900
C10	H36	1.092225
C10	H34	1.092063
C10	H35	1.092296
C11	H39	1.091926
C11	H38	1.092293
C11	H37	1.092330
C12	H40	1.086339
C12	C13	1.337717
C13	H41	1.086515
C13	C14	1.458979
C14	C15	1.495754
C14	C16	1.351902
C15	H42	1.082915
C15	H44	1.090075
C15	H43	1.092288
C16	C17	1.460310
C16	H45	1.083964
C18	C19	1.456878
C18	H47	1.089967
C18	H46	1.092225
C19	C20	1.200837
C20	H48	1.067349

Solvation input


CPCM Dielectric	-0.02256097Eh
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	-853.24320508	Eh
Nuclear Repulsion	1543.39892458	Eh
Electronic Energy	-2396.64212966	Eh
One Electron Energy	-4221.54649675	Eh
Two Electron Energy	1824.90436709	Eh
Potential Energy	-1702.39417540	Eh
Kinetic Energy	849.15097031	Eh
Virial Ratio	2.00481921
Dispersion correction	-0.022496056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.30824	29.06833	-1.23991
y	15.02321	-15.09696	-0.07376
z	-6.02815	6.52344	0.49529
μ [Debye]			3.39891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24320508	Eh
Final Single Point Energy	-853.26570114
CPCM Dielectric	-0.02256097	Eh
Nuclear Repulsion	1543.39892458	Eh
Dispersion correction	-0.022496056	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License