Kinoprene_CONF689_water

Title:	Kinoprene_CONF689_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349896
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_CONF689_water
O	3.349760	-1.253819	-1.099193
O	3.198563	-2.158796	0.938847
C	-3.748718	-0.238904	-0.643748
C	-3.233826	1.066476	-0.025409
C	-2.813028	2.103653	-1.058105
C	-2.329383	3.421654	-0.459905
C	-1.135664	3.326405	0.493496
C	-3.647719	-1.397808	0.345631
C	-5.186041	-0.092237	-1.130613
C	0.060331	2.630574	-0.146397
C	-0.746015	4.717940	0.978501
C	-2.274136	-1.863390	0.705149
C	-1.136233	-1.504822	0.098908
C	0.199941	-1.948685	0.481930
C	0.322367	-2.898590	1.629369
C	1.227200	-1.452783	-0.244645
C	2.651931	-1.681562	-0.031151
C	4.769911	-1.335112	-1.026914
C	5.326133	-0.321091	-0.140331
C	5.799404	0.530095	0.562071
H	-3.129298	-0.476147	-1.517023
H	-4.012480	1.483627	0.624251
H	-2.385011	0.851734	0.628515
H	-2.029683	1.673774	-1.690878
H	-3.649746	2.318331	-1.729626
H	-3.161224	3.898350	0.070180
H	-2.065113	4.101641	-1.277877
H	-1.436186	2.743175	1.370916
H	-4.196866	-2.266624	-0.038755
H	-4.170399	-1.132661	1.272479
H	-5.525928	-0.991734	-1.646988
H	-5.866094	0.086876	-0.294409
H	-5.292407	0.741719	-1.825992
H	0.366328	3.140549	-1.063636
H	-0.151412	1.590702	-0.402595
H	0.918437	2.625312	0.528527
H	-1.588192	5.228394	1.449974
H	0.063254	4.674700	1.709876
H	-0.406055	5.342754	0.148684
H	-2.237073	-2.562890	1.534435
H	-1.170115	-0.807081	-0.731850
H	1.328183	-3.273711	1.772161
H	-0.339552	-3.752279	1.480934
H	0.006655	-2.414537	2.555547
H	0.988854	-0.806297	-1.081481
H	5.122582	-1.167151	-2.043989
H	5.099188	-2.331143	-0.724978
H	6.215895	1.287240	1.188485

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	1.424311
O1	C17	1.345601
O2	C17	1.211386
C3	H21	1.096620
C3	C9	1.524613
C3	C8	1.527131
C3	C4	1.533452
C4	H23	1.092803
C4	H22	1.096529
C4	C5	1.522914
C5	C6	1.526068
C5	H25	1.094132
C5	H24	1.094910
C6	C7	1.530690
C6	H27	1.096038
C6	H26	1.095531
C7	C11	1.524279
C7	C10	1.524483
C7	H28	1.095599
C8	H29	1.097341
C8	C12	1.494239
C8	H30	1.096606
C9	H33	1.091031
C9	H32	1.092607
C9	H31	1.091449
C10	H34	1.093177
C10	H35	1.091699
C10	H36	1.091740
C11	H39	1.092960
C11	H38	1.091648
C11	H37	1.091839
C12	C13	1.338253
C12	H40	1.085536
C13	H41	1.085426
C13	C14	1.459137
C14	C15	1.494632
C14	C16	1.352439
C15	H42	1.082946
C15	H44	1.091690
C15	H43	1.090392
C16	C17	1.458690
C16	H45	1.083996
C18	H46	1.089509
C18	H47	1.091635
C18	C19	1.457275
C19	C20	1.200780
C20	H48	1.067299

Solvation input


CPCM Dielectric	-0.02706377Eh
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	-853.23165683	Eh
Nuclear Repulsion	1518.45308878	Eh
Electronic Energy	-2371.68474561	Eh
One Electron Energy	-4171.50766156	Eh
Two Electron Energy	1799.82291595	Eh
Potential Energy	-1702.38732101	Eh
Kinetic Energy	849.15566418	Eh
Virial Ratio	2.00480005
Dispersion correction	-0.021044837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.68126	29.23402	-1.44724
y	18.32784	-18.28722	0.04062
z	0.02161	-0.55555	-0.53393
μ [Debye]			3.92230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23165683	Eh
Final Single Point Energy	-853.25270167
CPCM Dielectric	-0.02706377	Eh
Nuclear Repulsion	1518.45308878	Eh
Dispersion correction	-0.021044837	Eh

Report data

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