Kinoprene_CONF640_water

Title:	Kinoprene_CONF640_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349906
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_CONF640_water
O	3.537113	-1.603044	-0.956963
O	3.254104	-2.757881	0.935551
C	-3.498628	-0.185261	-0.550912
C	-2.943321	0.971100	0.288342
C	-2.516958	2.186847	-0.524894
C	-1.947220	3.297823	0.348787
C	-1.409169	4.507609	-0.415765
C	-3.504980	-1.490263	0.244064
C	-4.906658	0.120339	-1.050032
C	-2.502143	5.226734	-1.198649
C	-0.718115	5.475039	0.538313
C	-2.179000	-2.096982	0.570180
C	-0.999127	-1.735189	0.053464
C	0.292367	-2.315289	0.407559
C	0.313346	-3.425387	1.407543
C	1.374090	-1.786889	-0.208011
C	2.774046	-2.127972	0.018230
C	4.944890	-1.798731	-0.863929
C	5.541995	-0.996122	0.195473
C	6.046649	-0.322851	1.052248
H	-2.857474	-0.316880	-1.430418
H	-3.702243	1.266358	1.022637
H	-2.082885	0.628706	0.870228
H	-1.759915	1.879016	-1.255425
H	-3.364248	2.563520	-1.104185
H	-1.137547	2.881067	0.958417
H	-2.713667	3.636412	1.056626
H	-0.659422	4.146284	-1.130244
H	-4.088222	-2.249800	-0.291971
H	-4.050863	-1.339703	1.183148
H	-4.941384	1.047280	-1.624015
H	-5.281748	-0.675832	-1.695551
H	-5.603235	0.223784	-0.214358
H	-3.294583	5.575294	-0.531019
H	-2.962633	4.586818	-1.952182
H	-2.104005	6.100600	-1.717930
H	0.090138	4.987954	1.087584
H	-0.287524	6.323896	0.003707
H	-1.421968	5.873504	1.273551
H	-2.217661	-2.908441	1.290405
H	-0.959199	-0.925816	-0.668317
H	1.285662	-3.890721	1.514660
H	-0.401186	-4.198360	1.122778
H	0.004006	-3.057375	2.387752
H	1.206312	-1.015254	-0.950395
H	5.343580	-1.490774	-1.830007
H	5.191553	-2.853701	-0.727743
H	6.492608	0.273944	1.816402

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	C17	1.344925
O1	C18	1.424354
O2	C17	1.211907
C3	C8	1.528089
C3	H21	1.096327
C3	C9	1.524815
C3	C4	1.532933
C4	H23	1.093698
C4	C5	1.523542
C4	H22	1.096508
C5	C6	1.523873
C5	H25	1.093326
C5	H24	1.096152
C6	C7	1.528928
C6	H27	1.096868
C6	H26	1.095858
C7	H28	1.096885
C7	C11	1.524382
C7	C10	1.524677
C8	H30	1.096602
C8	C12	1.494216
C8	H29	1.097452
C9	H31	1.090817
C9	H33	1.092827
C9	H32	1.091456
C10	H34	1.093245
C10	H36	1.091700
C10	H35	1.090576
C11	H37	1.091890
C11	H38	1.091682
C11	H39	1.093050
C12	H40	1.085672
C12	C13	1.337905
C13	C14	1.459403
C13	H41	1.085194
C14	C15	1.494231
C14	C16	1.352131
C15	H42	1.083240
C15	H44	1.091757
C15	H43	1.090474
C16	C17	1.458561
C16	H45	1.083838
C18	H47	1.091948
C18	C19	1.457068
C18	H46	1.089540
C19	C20	1.200847
C20	H48	1.067228

Solvation input


CPCM Dielectric	-0.02714267Eh
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	-853.23252894	Eh
Nuclear Repulsion	1463.84311861	Eh
Electronic Energy	-2317.07564755	Eh
One Electron Energy	-4062.25284247	Eh
Two Electron Energy	1745.17719492	Eh
Potential Energy	-1702.38553105	Eh
Kinetic Energy	849.15300211	Eh
Virial Ratio	2.00480423
Dispersion correction	-0.018878003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.12147	32.76072	-1.36075
y	25.37061	-25.17594	0.19467
z	-1.61789	0.97155	-0.64633
μ [Debye]			3.86093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23252894	Eh
Final Single Point Energy	-853.25140694
CPCM Dielectric	-0.02714267	Eh
Nuclear Repulsion	1463.84311861	Eh
Dispersion correction	-0.018878003	Eh

Report data

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