Kinoprene_CONF173_water

Title:	Kinoprene_CONF173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350029
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_CONF173_water
O	4.128530	-2.894972	1.755026
O	4.165642	-2.520073	-0.446883
C	-3.165418	0.284808	0.071982
C	-4.290515	1.142937	0.655591
C	-4.320452	2.606420	0.221179
C	-4.471238	2.794852	-1.283897
C	-4.745240	4.235416	-1.719285
C	-1.788613	0.842437	0.457921
C	-3.319809	-1.158617	0.536543
C	-3.591033	5.170034	-1.372086
C	-5.040186	4.290029	-3.214010
C	-0.653855	0.083627	-0.137177
C	0.308432	-0.512488	0.575829
C	1.461731	-1.214333	0.021933
C	1.558770	-1.326362	-1.465323
C	2.352122	-1.708959	0.911524
C	3.606596	-2.395253	0.620583
C	5.377273	-3.572329	1.657225
C	6.487847	-2.648604	1.460943
C	7.410945	-1.893908	1.319357
H	-3.242146	0.298649	-1.021212
H	-5.246774	0.681396	0.387170
H	-4.229701	1.096040	1.748590
H	-5.163382	3.091798	0.723868
H	-3.427118	3.124101	0.580503
H	-5.292979	2.160166	-1.634823
H	-3.572686	2.437949	-1.800303
H	-5.637539	4.582944	-1.184438
H	-1.697514	0.865771	1.548361
H	-1.714076	1.878424	0.110090
H	-3.209170	-1.234872	1.621249
H	-4.305189	-1.549994	0.277687
H	-2.577589	-1.817410	0.083391
H	-3.790607	6.186578	-1.716405
H	-2.665031	4.838199	-1.848941
H	-3.408788	5.223057	-0.298102
H	-5.277520	5.304718	-3.538879
H	-4.178448	3.952205	-3.795004
H	-5.885945	3.652596	-3.478744
H	-0.633322	0.041154	-1.222773
H	0.260217	-0.457092	1.659698
H	0.636978	-1.749224	-1.867469
H	2.385436	-1.941542	-1.797922
H	1.670595	-0.336710	-1.912473
H	2.133487	-1.586227	1.965982
H	5.361988	-4.323349	0.864392
H	5.497268	-4.097226	2.604579
H	8.230998	-1.222753	1.193509

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	1.423986
O1	C17	1.345026
O2	C17	1.211444
C3	H21	1.095971
C3	C9	1.524181
C3	C4	1.530630
C3	C8	1.534761
C4	H23	1.095694
C4	H22	1.095217
C4	C5	1.526890
C5	H24	1.094906
C5	C6	1.524302
C5	H25	1.093231
C6	H27	1.096107
C6	H26	1.096008
C6	C7	1.529662
C7	C10	1.525205
C7	H28	1.096829
C7	C11	1.524526
C8	H30	1.095359
C8	H29	1.094488
C8	C12	1.489164
C9	H33	1.090984
C9	H32	1.091401
C9	H31	1.092997
C10	H36	1.090627
C10	H34	1.091672
C10	H35	1.093154
C11	H38	1.092827
C11	H37	1.091541
C11	H39	1.091656
C12	H40	1.086621
C12	C13	1.337807
C13	H41	1.086354
C13	C14	1.459276
C14	C15	1.494623
C14	C16	1.352340
C15	H44	1.091723
C15	H42	1.090979
C15	H43	1.082795
C16	H45	1.083857
C16	C17	1.459230
C18	H47	1.089677
C18	C19	1.457796
C18	H46	1.092176
C19	C20	1.200718
C20	H48	1.067133

Solvation input


CPCM Dielectric	-0.02677856Eh
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	-853.23395133	Eh
Nuclear Repulsion	1425.74366298	Eh
Electronic Energy	-2278.97761431	Eh
One Electron Energy	-3985.84960316	Eh
Two Electron Energy	1706.87198884	Eh
Potential Energy	-1702.38930010	Eh
Kinetic Energy	849.15534877	Eh
Virial Ratio	2.00480313
Dispersion correction	-0.019035395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.95928	44.49524	-1.46403
y	26.93590	-26.46388	0.47202
z	-11.08885	11.54517	0.45632
μ [Debye]			4.07833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23395133	Eh
Final Single Point Energy	-853.25298673
CPCM Dielectric	-0.02677856	Eh
Nuclear Repulsion	1425.74366298	Eh
Dispersion correction	-0.019035395	Eh

Report data

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