Kinoprene_CONF350_water

Title:	Kinoprene_CONF350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349969
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_CONF350_water
O	3.733906	-1.883561	1.414872
O	3.337644	-2.273984	-0.749738
C	-4.011207	-0.120097	-0.277447
C	-3.098375	1.044127	-0.674391
C	-2.589325	1.903210	0.478386
C	-1.522100	2.910365	0.056148
C	-1.923525	3.889829	-1.049073
C	-3.311025	-1.144623	0.630775
C	-5.305797	0.355460	0.370992
C	-3.155753	4.704048	-0.674710
C	-0.755273	4.810350	-1.382212
C	-2.043695	-1.656132	0.039317
C	-0.841807	-1.534231	0.613913
C	0.422248	-1.971593	0.029862
C	0.377211	-2.652554	-1.300478
C	1.539928	-1.721269	0.747854
C	2.916828	-1.999488	0.352554
C	5.126095	-2.087350	1.192412
C	5.736362	-0.973371	0.477780
C	6.260918	-0.051224	-0.085370
H	-4.275980	-0.641337	-1.204582
H	-2.239394	0.650620	-1.229032
H	-3.644123	1.672908	-1.384705
H	-3.424858	2.422684	0.955752
H	-2.155504	1.265512	1.254230
H	-0.633619	2.359066	-0.271454
H	-1.211347	3.486403	0.935310
H	-2.159121	3.316325	-1.952380
H	-3.997216	-1.984954	0.782500
H	-3.120895	-0.715588	1.618014
H	-5.125503	0.829286	1.337720
H	-5.820116	1.081653	-0.261317
H	-5.990475	-0.477724	0.539553
H	-2.986910	5.271662	0.244326
H	-4.033529	4.075166	-0.516882
H	-3.408603	5.418851	-1.460136
H	-0.479437	5.424378	-0.521111
H	0.129335	4.242845	-1.678074
H	-1.001497	5.486819	-2.202823
H	-2.135292	-2.133237	-0.932599
H	-0.776419	-1.046541	1.582685
H	0.066531	-1.948336	-2.075276
H	-0.365368	-3.451164	-1.287342
H	1.326891	-3.080803	-1.597206
H	1.425073	-1.262195	1.722950
H	5.311457	-3.025984	0.666157
H	5.567981	-2.174790	2.184665
H	6.720965	0.768798	-0.590509

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	1.424503
O1	C17	1.345204
O2	C17	1.211397
C3	C9	1.524005
C3	C4	1.531746
C3	H21	1.096073
C3	C8	1.537783
C4	H22	1.095592
C4	H23	1.094419
C4	C5	1.525139
C5	C6	1.526963
C5	H25	1.093980
C5	H24	1.093548
C6	H27	1.096044
C6	C7	1.530361
C6	H26	1.095743
C7	C10	1.523642
C7	H28	1.095617
C7	C11	1.524189
C8	H29	1.095461
C8	H30	1.093097
C8	C12	1.489157
C9	H32	1.091648
C9	H31	1.091595
C9	H33	1.091509
C10	H35	1.091280
C10	H36	1.091682
C10	H34	1.093307
C11	H37	1.092983
C11	H39	1.091622
C11	H38	1.091846
C12	H40	1.086573
C12	C13	1.337743
C13	H41	1.086571
C13	C14	1.459533
C14	C16	1.351807
C14	C15	1.495172
C15	H44	1.083207
C15	H42	1.092134
C15	H43	1.090584
C16	H45	1.083860
C16	C17	1.459288
C18	H47	1.089713
C18	H46	1.091942
C18	C19	1.457420
C19	C20	1.201104
C20	H48	1.067354

Solvation input


CPCM Dielectric	-0.02691007Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23277424	Eh
Nuclear Repulsion	1484.16665064	Eh
Electronic Energy	-2337.39942488	Eh
One Electron Energy	-4102.92199158	Eh
Two Electron Energy	1765.52256670	Eh
Potential Energy	-1702.38725686	Eh
Kinetic Energy	849.15448262	Eh
Virial Ratio	2.00480277
Dispersion correction	-0.020271921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.97375	34.61124	-1.36251
y	23.78882	-23.79080	-0.00198
z	-4.98322	5.55398	0.57076
μ [Debye]			3.75482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23277424	Eh
Final Single Point Energy	-853.25304616
CPCM Dielectric	-0.02691007	Eh
Nuclear Repulsion	1484.16665064	Eh
Dispersion correction	-0.020271921	Eh

Report data

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