Kinoprene_CONF150_water

Title:	Kinoprene_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350035
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_CONF150_water
O	3.829999	-2.274433	1.199547
O	3.579209	-1.065874	-0.663880
C	-3.947476	0.092359	0.320978
C	-3.228125	1.283176	0.959805
C	-3.625607	2.649231	0.403827
C	-3.338182	2.843073	-1.086123
C	-1.903203	2.552138	-1.529544
C	-3.197656	-1.221337	0.588855
C	-5.387325	-0.012335	0.807334
C	-1.771394	2.723552	-3.038240
C	-0.888861	3.425162	-0.800292
C	-1.869776	-1.248832	-0.085593
C	-0.700743	-1.430933	0.537337
C	0.609889	-1.393427	-0.104159
C	0.661747	-1.076703	-1.564407
C	1.677226	-1.656740	0.681635
C	3.084037	-1.615774	0.294981
C	5.240625	-2.283560	1.000640
C	5.842652	-0.995542	1.318641
C	6.349478	0.054231	1.608060
H	-3.965683	0.230224	-0.766321
H	-3.417561	1.265452	2.038766
H	-2.146318	1.162724	0.852157
H	-4.690760	2.829032	0.577047
H	-3.103889	3.419210	0.979060
H	-3.584472	3.876478	-1.355784
H	-4.017504	2.217623	-1.673932
H	-1.674384	1.504362	-1.300222
H	-3.804063	-2.048601	0.202994
H	-3.086789	-1.382428	1.665445
H	-5.922068	-0.817613	0.300382
H	-5.422871	-0.214591	1.880543
H	-5.942431	0.909917	0.629153
H	-1.970155	3.755506	-3.338657
H	-2.473797	2.083224	-3.575625
H	-0.766529	2.469185	-3.381511
H	-1.089081	4.485810	-0.973203
H	-0.900477	3.260239	0.278312
H	0.126306	3.221738	-1.146910
H	-1.891447	-1.082316	-1.159138
H	-0.702361	-1.600106	1.610405
H	-0.015849	-1.731184	-2.113820
H	1.650553	-1.182836	-1.993965
H	0.321330	-0.053810	-1.741819
H	1.492490	-1.931408	1.713825
H	5.497730	-2.585682	-0.016622
H	5.623982	-3.047359	1.676545
H	6.799558	0.988770	1.859624

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	1.424610
O1	C17	1.344816
O2	C17	1.211198
C3	C8	1.536159
C3	H21	1.096156
C3	C9	1.523374
C3	C4	1.530886
C4	H22	1.095608
C4	C5	1.527485
C4	H23	1.093802
C5	C6	1.529751
C5	H24	1.094022
C5	H25	1.093595
C6	H26	1.096039
C6	H27	1.094617
C6	C7	1.529846
C7	H28	1.096714
C7	C10	1.524113
C7	C11	1.524096
C8	H30	1.094206
C8	H29	1.095894
C8	C12	1.489598
C9	H33	1.091073
C9	H32	1.092680
C9	H31	1.091523
C10	H34	1.093017
C10	H35	1.091867
C10	H36	1.091921
C11	H38	1.091202
C11	H39	1.091828
C11	H37	1.093142
C12	H40	1.086598
C12	C13	1.337102
C13	C14	1.459685
C13	H41	1.086323
C14	C16	1.351301
C14	C15	1.495101
C15	H43	1.083292
C15	H44	1.092552
C15	H42	1.090567
C16	H45	1.083968
C16	C17	1.459554
C18	H47	1.089587
C18	H46	1.091880
C18	C19	1.456898
C19	C20	1.201108
C20	H48	1.067342

Solvation input


CPCM Dielectric	-0.02703159Eh
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	-853.23251847	Eh
Nuclear Repulsion	1509.00339507	Eh
Electronic Energy	-2362.23591354	Eh
One Electron Energy	-4152.42939003	Eh
Two Electron Energy	1790.19347649	Eh
Potential Energy	-1702.38697789	Eh
Kinetic Energy	849.15445941	Eh
Virial Ratio	2.00480249
Dispersion correction	-0.021751833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.77641	35.41251	-1.36391
y	18.81050	-19.27947	-0.46898
z	-8.13433	8.51005	0.37573
μ [Debye]			3.78835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23251847	Eh
Final Single Point Energy	-853.25427031
CPCM Dielectric	-0.02703159	Eh
Nuclear Repulsion	1509.00339507	Eh
Dispersion correction	-0.021751833	Eh

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