Kinoprene_CONF726_water

Title:	Kinoprene_CONF726_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349890
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_CONF726_water
O	4.104610	-3.198803	0.766551
O	4.202828	-0.966051	0.750928
C	-3.318261	-0.261542	-0.803000
C	-3.625536	1.164912	-0.340341
C	-3.941397	2.135586	-1.472339
C	-4.414188	3.506368	-0.993599
C	-3.458119	4.260363	-0.066899
C	-2.675701	-1.088340	0.325999
C	-4.572559	-0.971351	-1.300404
C	-2.088020	4.466283	-0.701966
C	-4.067202	5.598834	0.334634
C	-1.274830	-0.679664	0.631376
C	-0.223756	-1.500458	0.524532
C	1.168010	-1.128444	0.760792
C	1.454192	0.284526	1.154814
C	2.088958	-2.106386	0.610383
C	3.538874	-1.978944	0.722459
C	5.527197	-3.255782	0.817031
C	6.132646	-2.895325	-0.458689
C	6.633000	-2.620203	-1.514701
H	-2.600845	-0.211909	-1.631160
H	-4.466242	1.130342	0.363315
H	-2.777399	1.556714	0.228163
H	-3.057463	2.241237	-2.108815
H	-4.720936	1.718446	-2.115637
H	-5.374470	3.385902	-0.480364
H	-4.617466	4.134203	-1.868697
H	-3.322270	3.670932	0.846728
H	-2.692081	-2.148634	0.060608
H	-3.292899	-0.978632	1.225833
H	-4.341537	-1.972669	-1.667682
H	-5.305868	-1.074709	-0.496812
H	-5.052861	-0.430913	-2.116737
H	-1.584002	3.522111	-0.914876
H	-1.432155	5.040356	-0.044626
H	-2.171385	5.014899	-1.643879
H	-4.204666	6.244153	-0.536609
H	-5.043651	5.468777	0.805540
H	-3.429212	6.132209	1.041745
H	-1.122277	0.350448	0.938403
H	-0.395713	-2.528951	0.219479
H	1.175757	0.966597	0.349295
H	2.493715	0.460878	1.401616
H	0.850043	0.560033	2.020283
H	1.734392	-3.102397	0.371929
H	5.767416	-4.290111	1.061452
H	5.921878	-2.627701	1.618252
H	7.079260	-2.370311	-2.451475

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	1.424622
O1	C17	1.345384
O2	C17	1.211444
C3	C4	1.530765
C3	H21	1.096813
C3	C9	1.524632
C3	C8	1.539843
C4	H23	1.093637
C4	H22	1.096865
C4	C5	1.524269
C5	H25	1.093398
C5	H24	1.094351
C5	C6	1.527012
C6	H26	1.095474
C6	H27	1.096036
C6	C7	1.530147
C7	H28	1.095718
C7	C11	1.524374
C7	C10	1.524101
C8	H29	1.093126
C8	H30	1.096663
C8	C12	1.490876
C9	H31	1.091285
C9	H33	1.090487
C9	H32	1.092788
C10	H36	1.093220
C10	H35	1.091703
C10	H34	1.091250
C11	H38	1.091842
C11	H39	1.091570
C11	H37	1.092885
C12	C13	1.337862
C12	H40	1.085665
C13	C14	1.459872
C13	H41	1.086473
C14	C15	1.494536
C14	C16	1.351717
C15	H43	1.082875
C15	H44	1.090842
C15	H42	1.091608
C16	C17	1.459815
C16	H45	1.083797
C18	H47	1.091885
C18	H46	1.089625
C18	C19	1.457381
C19	C20	1.200503
C20	H48	1.067305

Solvation input


CPCM Dielectric	-0.02699044Eh
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	-853.23258969	Eh
Nuclear Repulsion	1438.42066062	Eh
Electronic Energy	-2291.65325031	Eh
One Electron Energy	-4011.20252560	Eh
Two Electron Energy	1719.54927529	Eh
Potential Energy	-1702.38520136	Eh
Kinetic Energy	849.15261167	Eh
Virial Ratio	2.00480476
Dispersion correction	-0.018932019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.12012	41.70093	-1.41919
y	28.08067	-28.44834	-0.36767
z	-4.91819	5.07486	0.15666
μ [Debye]			3.74759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23258969	Eh
Final Single Point Energy	-853.25152171
CPCM Dielectric	-0.02699044	Eh
Nuclear Repulsion	1438.42066062	Eh
Dispersion correction	-0.018932019	Eh

Report data

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