Kinoprene_CONF601_water

Title:	Kinoprene_CONF601_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349913
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_CONF601_water
O	3.814025	-2.782155	0.412559
O	3.753541	-0.570154	0.713539
C	-3.594556	-0.622943	-1.065594
C	-3.320738	0.860744	-1.328923
C	-3.990763	1.839935	-0.368259
C	-3.488192	3.273665	-0.535722
C	-2.058447	3.533016	-0.048955
C	-3.111135	-1.092541	0.321100
C	-5.061893	-0.985255	-1.254539
C	-1.597544	4.918749	-0.486385
C	-1.935527	3.392609	1.464364
C	-1.723007	-0.643621	0.625735
C	-0.632851	-1.406481	0.493088
C	0.735420	-0.943889	0.705566
C	0.925614	0.470104	1.154540
C	1.721364	-1.839616	0.474058
C	3.160626	-1.615459	0.559476
C	5.237160	-2.738243	0.431429
C	5.780799	-2.171663	-0.796347
C	6.242224	-1.729720	-1.813152
H	-3.011792	-1.183638	-1.804725
H	-2.238339	1.019171	-1.322335
H	-3.642773	1.094687	-2.348973
H	-5.071399	1.825379	-0.533202
H	-3.848465	1.520639	0.668228
H	-4.158889	3.957633	-0.003822
H	-3.559568	3.548523	-1.594192
H	-1.388364	2.799260	-0.511971
H	-3.175123	-2.182541	0.360986
H	-3.788591	-0.706170	1.088525
H	-5.699163	-0.485177	-0.522673
H	-5.412954	-0.702095	-2.248605
H	-5.220432	-2.059507	-1.143604
H	-1.618415	5.023647	-1.572749
H	-0.578228	5.124851	-0.154586
H	-2.242380	5.696034	-0.068103
H	-2.567919	4.123949	1.974868
H	-2.228241	2.403245	1.818392
H	-0.907660	3.560255	1.792230
H	-1.615002	0.390189	0.938011
H	-0.749279	-2.440227	0.179245
H	1.955888	0.716413	1.377545
H	0.330200	0.662624	2.048223
H	0.569465	1.161424	0.387545
H	1.433339	-2.842933	0.182242
H	5.558232	-3.774372	0.534326
H	5.606476	-2.191172	1.301332
H	6.645204	-1.312264	-2.708970

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	1.423937
O1	C17	1.345249
O2	C17	1.211588
C3	C8	1.541797
C3	C4	1.531550
C3	C9	1.523170
C3	H21	1.095585
C4	H23	1.094960
C4	H22	1.093952
C4	C5	1.526638
C5	H24	1.093248
C5	C6	1.528464
C5	H25	1.093848
C6	C7	1.532441
C6	H27	1.095902
C6	H26	1.095703
C7	C11	1.524781
C7	C10	1.524478
C7	H28	1.096263
C8	H29	1.092605
C8	C12	1.490379
C8	H30	1.094153
C9	H32	1.091600
C9	H33	1.091540
C9	H31	1.091705
C10	H34	1.091616
C10	H35	1.091592
C10	H36	1.093136
C11	H37	1.093340
C11	H38	1.090806
C11	H39	1.091839
C12	H40	1.085332
C12	C13	1.337158
C13	H41	1.086593
C13	C14	1.459899
C14	C15	1.495703
C14	C16	1.352039
C15	H43	1.090986
C15	H42	1.082527
C15	H44	1.092267
C16	C17	1.459115
C16	H45	1.083863
C18	H47	1.091976
C18	H46	1.089605
C18	C19	1.457392
C19	C20	1.200883
C20	H48	1.067311

Solvation input


CPCM Dielectric	-0.02703475Eh
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	-853.23145418	Eh
Nuclear Repulsion	1494.70086113	Eh
Electronic Energy	-2347.93231531	Eh
One Electron Energy	-4123.67007164	Eh
Two Electron Energy	1775.73775633	Eh
Potential Energy	-1702.38667812	Eh
Kinetic Energy	849.15522394	Eh
Virial Ratio	2.00480034
Dispersion correction	-0.021662660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.95440	36.55276	-1.40164
y	23.04148	-23.50428	-0.46280
z	-1.60853	1.60002	-0.00851
μ [Debye]			3.75194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23145418	Eh
Final Single Point Energy	-853.25311684
CPCM Dielectric	-0.02703475	Eh
Nuclear Repulsion	1494.70086113	Eh
Dispersion correction	-0.021662660	Eh

Report data

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