Kinoprene_CONF504_water

Title:	Kinoprene_CONF504_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349934
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_CONF504_water
O	3.990991	-3.325950	0.607775
O	4.392132	-1.186610	0.104376
C	-3.333753	-0.492623	0.072640
C	-3.304351	0.526026	-1.070949
C	-3.612523	1.967695	-0.680960
C	-3.603903	2.899851	-1.886733
C	-3.789740	4.381452	-1.556046
C	-2.345392	-0.168213	1.207137
C	-4.734512	-0.672355	0.646739
C	-3.615170	5.230417	-2.810162
C	-5.142469	4.662748	-0.910930
C	-0.937313	-0.012650	0.741886
C	0.005302	-0.945129	0.920539
C	1.394117	-0.845044	0.482732
C	1.814907	0.409430	-0.212985
C	2.186308	-1.909752	0.740298
C	3.608719	-2.046641	0.441233
C	5.364840	-3.628312	0.383500
C	6.218299	-3.133428	1.456209
C	6.926052	-2.757887	2.350628
H	-3.023326	-1.453982	-0.351536
H	-2.325278	0.492507	-1.560441
H	-4.024016	0.201900	-1.830219
H	-4.583255	2.015925	-0.180794
H	-2.876435	2.324849	0.047160
H	-4.385313	2.591718	-2.591877
H	-2.653557	2.776430	-2.417880
H	-3.006826	4.666358	-0.842849
H	-2.400023	-0.966259	1.951889
H	-2.663054	0.752065	1.707320
H	-5.091870	0.233637	1.139719
H	-5.451654	-0.929945	-0.134700
H	-4.754310	-1.473254	1.387956
H	-2.636379	5.073570	-3.267510
H	-3.708328	6.295152	-2.588276
H	-4.371970	4.983207	-3.558849
H	-5.959156	4.350208	-1.567022
H	-5.265912	4.142263	0.039372
H	-5.270054	5.728833	-0.713811
H	-0.697512	0.909124	0.220397
H	-0.262282	-1.858540	1.444907
H	1.736938	1.260331	0.466391
H	1.146415	0.615137	-1.049905
H	2.828716	0.373332	-0.591809
H	1.735322	-2.771889	1.217783
H	5.704909	-3.243011	-0.580002
H	5.419566	-4.715525	0.339898
H	7.546366	-2.401586	3.143029

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	1.424494
O1	C17	1.345548
O2	C17	1.211141
C3	C9	1.524473
C3	C4	1.531766
C3	H21	1.095674
C3	C8	1.539215
C4	C5	1.524949
C4	H23	1.095201
C4	H22	1.095130
C5	H25	1.095237
C5	H24	1.093075
C5	C6	1.524099
C6	H26	1.096711
C6	H27	1.095677
C6	C7	1.529389
C7	C11	1.524853
C7	H28	1.096711
C7	C10	1.524475
C8	C12	1.491088
C8	H29	1.092940
C8	H30	1.094534
C9	H31	1.091584
C9	H33	1.091437
C9	H32	1.091463
C10	H34	1.091696
C10	H35	1.091592
C10	H36	1.092882
C11	H37	1.093213
C11	H39	1.091637
C11	H38	1.090512
C12	C13	1.337893
C12	H40	1.085874
C13	C14	1.459623
C13	H41	1.086684
C14	C15	1.494922
C14	C16	1.351854
C15	H42	1.091633
C15	H43	1.090703
C15	H44	1.082876
C16	H45	1.083818
C16	C17	1.459942
C18	H46	1.091989
C18	H47	1.089462
C18	C19	1.457397
C19	C20	1.200804
C20	H48	1.067539

Solvation input


CPCM Dielectric	-0.02680184Eh
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	-853.23321550	Eh
Nuclear Repulsion	1431.22571897	Eh
Electronic Energy	-2284.45893448	Eh
One Electron Energy	-3996.77211997	Eh
Two Electron Energy	1712.31318549	Eh
Potential Energy	-1702.38666609	Eh
Kinetic Energy	849.15345059	Eh
Virial Ratio	2.00480451
Dispersion correction	-0.018906220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.26854	44.80449	-1.46405
y	28.08696	-28.27412	-0.18716
z	-10.46376	10.48739	0.02363
μ [Debye]			3.75207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2332155	Eh
Final Single Point Energy	-853.25212172
CPCM Dielectric	-0.02680184	Eh
Nuclear Repulsion	1431.22571897	Eh
Dispersion correction	-0.018906220	Eh

Report data

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