Kinoprene_CONF381_octanol

Title:	Kinoprene_CONF381_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350174
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_CONF381_octanol
O	4.016130	-0.817696	-0.027794
O	3.311600	-2.409927	1.370116
C	-3.935376	-0.158064	-0.532500
C	-3.230428	1.118783	-0.069090
C	-2.554827	1.918143	-1.177346
C	-1.790695	3.143316	-0.679336
C	-2.607094	4.190477	0.081440
C	-2.979617	-1.166853	-1.199072
C	-4.702093	-0.791822	0.624098
C	-1.701389	5.331448	0.532433
C	-3.770209	4.725465	-0.746122
C	-1.859204	-1.604876	-0.317465
C	-0.572890	-1.328715	-0.559890
C	0.558250	-1.736339	0.268949
C	0.271494	-2.552659	1.488320
C	1.779565	-1.320149	-0.131932
C	3.064537	-1.601951	0.505735
C	5.342369	-0.973335	0.463438
C	5.975057	-2.183154	-0.045744
C	6.514566	-3.159819	-0.488855
H	-4.665474	0.121233	-1.301188
H	-3.974544	1.748555	0.428631
H	-2.491852	0.866561	0.700985
H	-1.844284	1.282497	-1.712874
H	-3.303300	2.213489	-1.919799
H	-1.313323	3.631349	-1.537197
H	-0.971307	2.803190	-0.035980
H	-3.020173	3.722686	0.982218
H	-2.578095	-0.747287	-2.123919
H	-3.566607	-2.045165	-1.489198
H	-5.468157	-0.112316	1.002511
H	-5.204140	-1.712048	0.318173
H	-4.047346	-1.036288	1.463531
H	-1.270775	5.856927	-0.324107
H	-0.873065	4.967515	1.144161
H	-2.248014	6.066654	1.126599
H	-3.418119	5.171104	-1.680526
H	-4.488617	3.945847	-1.005297
H	-4.318447	5.497755	-0.202437
H	-2.132079	-2.175258	0.565296
H	-0.325690	-0.757383	-1.450740
H	-0.155197	-3.517330	1.206014
H	-0.471783	-2.050883	2.110118
H	1.148656	-2.739139	2.095727
H	1.836623	-0.697399	-1.017484
H	5.368289	-0.958673	1.555246
H	5.886781	-0.097167	0.110541
H	6.988576	-4.033779	-0.876460

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	1.422829
O1	C17	1.343592
O2	C17	1.208727
C3	C4	1.530372
C3	C8	1.541249
C3	H21	1.096326
C3	C9	1.525524
C4	H22	1.094554
C4	C5	1.524351
C4	H23	1.096415
C5	C6	1.527403
C5	H25	1.094841
C5	H24	1.093484
C6	H27	1.095897
C6	H26	1.096351
C6	C7	1.530305
C7	C11	1.524437
C7	H28	1.095839
C7	C10	1.524963
C8	H29	1.092061
C8	C12	1.491449
C8	H30	1.095519
C9	H32	1.091997
C9	H33	1.092293
C9	H31	1.091686
C10	H35	1.092144
C10	H34	1.093260
C10	H36	1.091952
C11	H39	1.092058
C11	H37	1.093468
C11	H38	1.091369
C12	H40	1.085847
C12	C13	1.337774
C13	C14	1.460346
C13	H41	1.086803
C14	C16	1.351122
C14	C15	1.495150
C15	H44	1.083112
C15	H43	1.091271
C15	H42	1.091949
C16	H45	1.084101
C16	C17	1.461911
C18	H47	1.090225
C18	H46	1.092214
C18	C19	1.457128
C19	C20	1.200538
C20	H48	1.067113

Solvation input


CPCM Dielectric	-0.02223139Eh
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	-853.24569723	Eh
Nuclear Repulsion	1472.91055869	Eh
Electronic Energy	-2326.15625592	Eh
One Electron Energy	-4080.20630223	Eh
Two Electron Energy	1754.05004631	Eh
Potential Energy	-1702.39116782	Eh
Kinetic Energy	849.14547058	Eh
Virial Ratio	2.00482865
Dispersion correction	-0.019967766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.43003	37.25587	-1.17417
y	23.98943	-23.33851	0.65092
z	-1.33031	0.85412	-0.47619
μ [Debye]			3.62072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24569723	Eh
Final Single Point Energy	-853.265665
CPCM Dielectric	-0.02223139	Eh
Nuclear Repulsion	1472.91055869	Eh
Dispersion correction	-0.019967766	Eh

Report data

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