Kinoprene_CONF384_water

Title:	Kinoprene_CONF384_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349959
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_CONF384_water
O	4.273978	-2.356571	-0.617309
O	4.124898	-1.559869	1.465793
C	-3.190763	-0.237043	-0.614313
C	-3.252956	1.138622	0.050040
C	-3.672653	2.270829	-0.881111
C	-3.560789	3.637065	-0.215452
C	-4.042352	4.812090	-1.068119
C	-2.681608	-1.316944	0.357094
C	-4.540832	-0.665733	-1.176809
C	-4.045263	6.095683	-0.245202
C	-3.200834	4.990884	-2.327221
C	-1.312947	-1.046516	0.887872
C	-0.207465	-1.599628	0.377053
C	1.153630	-1.360820	0.846790
C	1.333213	-0.462518	2.027802
C	2.146788	-1.965029	0.157710
C	3.577397	-1.913435	0.444705
C	5.691642	-2.411013	-0.490147
C	6.118523	-3.494098	0.386251
C	6.479904	-4.398802	1.088562
H	-2.474035	-0.181506	-1.442722
H	-3.938319	1.092568	0.904898
H	-2.269288	1.383536	0.464193
H	-3.051056	2.237856	-1.781473
H	-4.703783	2.123096	-1.216035
H	-2.519474	3.815820	0.078427
H	-4.137647	3.620100	0.715956
H	-5.074557	4.604979	-1.375573
H	-2.687932	-2.279421	-0.160560
H	-3.386057	-1.397174	1.191483
H	-5.303613	-0.680232	-0.394257
H	-4.888464	0.002634	-1.964723
H	-4.487417	-1.668644	-1.604248
H	-3.036936	6.345911	0.094053
H	-4.676230	6.000828	0.640615
H	-4.416441	6.942754	-0.825050
H	-3.255970	4.126252	-2.989642
H	-3.530337	5.858785	-2.901541
H	-2.148951	5.145701	-2.073088
H	-1.236426	-0.349124	1.715560
H	-0.310016	-2.293257	-0.453201
H	0.843362	0.495049	1.845447
H	2.370854	-0.267989	2.268726
H	0.855453	-0.896107	2.908102
H	1.875657	-2.550053	-0.713536
H	6.096480	-1.457292	-0.145403
H	6.067135	-2.581983	-1.498553
H	6.801114	-5.207813	1.705923

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	1.424396
O1	C17	1.345165
O2	C17	1.211357
C3	C9	1.524094
C3	C4	1.528950
C3	C8	1.539174
C3	H21	1.096834
C4	C5	1.524821
C4	H22	1.096643
C4	H23	1.095038
C5	C6	1.523882
C5	H24	1.094587
C5	H25	1.094179
C6	H26	1.096656
C6	H27	1.095707
C6	C7	1.529584
C7	H28	1.096754
C7	C11	1.524945
C7	C10	1.524733
C8	H29	1.092871
C8	H30	1.094938
C8	C12	1.492679
C9	H31	1.092901
C9	H33	1.091507
C9	H32	1.090124
C10	H36	1.091570
C10	H34	1.092900
C10	H35	1.091691
C11	H38	1.091635
C11	H37	1.090610
C11	H39	1.093165
C12	H40	1.085025
C12	C13	1.337520
C13	H41	1.086720
C13	C14	1.459542
C14	C15	1.494652
C14	C16	1.351393
C15	H44	1.091413
C15	H43	1.082860
C15	H42	1.090936
C16	C17	1.460024
C16	H45	1.083898
C18	H47	1.089545
C18	C19	1.457180
C18	H46	1.091937
C19	C20	1.200969
C20	H48	1.067150

Solvation input


CPCM Dielectric	-0.02673989Eh
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	-853.23346690	Eh
Nuclear Repulsion	1420.34003983	Eh
Electronic Energy	-2273.57350674	Eh
One Electron Energy	-3975.11605080	Eh
Two Electron Energy	1701.54254406	Eh
Potential Energy	-1702.39066843	Eh
Kinetic Energy	849.15720153	Eh
Virial Ratio	2.00480037
Dispersion correction	-0.018278362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.69336	42.34477	-1.34858
y	30.47432	-30.25252	0.22180
z	-6.72933	5.98547	-0.74386
μ [Debye]			3.95509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2334669	Eh
Final Single Point Energy	-853.25174526
CPCM Dielectric	-0.02673989	Eh
Nuclear Repulsion	1420.34003983	Eh
Dispersion correction	-0.018278362	Eh

Report data

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