Kinoprene_CONF357_water

Title:	Kinoprene_CONF357_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349967
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_CONF357_water
O	4.332241	-3.331726	0.096514
O	4.578959	-1.385767	1.166731
C	-2.538687	1.025938	-0.706257
C	-3.981353	0.916807	-1.203651
C	-4.581306	2.195774	-1.782860
C	-4.553581	3.402723	-0.848079
C	-5.222998	3.204542	0.512874
C	-2.117200	-0.317285	-0.090223
C	-1.582386	1.449934	-1.813751
C	-5.063959	4.459489	1.363104
C	-6.695774	2.835116	0.380022
C	-0.754848	-0.289929	0.511028
C	0.240086	-1.108830	0.152082
C	1.589915	-1.094234	0.707329
C	1.894498	-0.085723	1.767806
C	2.458074	-2.006388	0.215732
C	3.867285	-2.159254	0.564535
C	5.709800	-3.620094	0.314136
C	6.575774	-2.815975	-0.538533
C	7.293045	-2.168305	-1.251340
H	-2.497488	1.778924	0.089709
H	-4.025864	0.133723	-1.968800
H	-4.609245	0.562158	-0.379659
H	-4.060991	2.461575	-2.707198
H	-5.611865	1.985154	-2.082284
H	-5.037137	4.246427	-1.353754
H	-3.515508	3.711951	-0.685464
H	-4.714206	2.385306	1.033730
H	-2.177258	-1.104638	-0.847877
H	-2.839220	-0.574093	0.693248
H	-1.853140	2.419119	-2.234302
H	-0.556940	1.535282	-1.450648
H	-1.582565	0.722964	-2.630282
H	-5.500506	4.328301	2.355049
H	-5.558097	5.315483	0.896599
H	-4.012448	4.720573	1.498342
H	-6.840901	1.893864	-0.152456
H	-7.163990	2.726106	1.360100
H	-7.245425	3.608535	-0.162858
H	-0.593072	0.457428	1.282962
H	0.051843	-1.844669	-0.624651
H	2.879988	-0.199308	2.201617
H	1.160579	-0.157427	2.571211
H	1.816986	0.924931	1.362826
H	2.090152	-2.711263	-0.520850
H	5.827199	-4.675557	0.070791
H	5.982503	-3.491865	1.363659
H	7.930081	-1.594581	-1.886779

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	1.424143
O1	C17	1.345332
O2	C17	1.211364
C3	C4	1.529901
C3	H21	1.096470
C3	C8	1.536684
C3	C9	1.523426
C4	H23	1.094983
C4	H22	1.095744
C4	C5	1.526821
C5	H24	1.093517
C5	H25	1.093649
C5	C6	1.526863
C6	C7	1.529571
C6	H26	1.096070
C6	H27	1.095290
C7	C10	1.524164
C7	C11	1.524203
C7	H28	1.096042
C8	H30	1.095943
C8	H29	1.094336
C8	C12	1.489380
C9	H31	1.090638
C9	H33	1.093256
C9	H32	1.091177
C10	H34	1.091668
C10	H36	1.091847
C10	H35	1.092943
C11	H39	1.093166
C11	H38	1.091633
C11	H37	1.091123
C12	C13	1.337660
C12	H40	1.086552
C13	C14	1.459641
C13	H41	1.086374
C14	C15	1.494817
C14	C16	1.351811
C15	H44	1.091530
C15	H42	1.082721
C15	H43	1.090522
C16	C17	1.459763
C16	H45	1.083867
C18	H46	1.089496
C18	H47	1.091929
C18	C19	1.457245
C19	C20	1.200853
C20	H48	1.067125

Solvation input


CPCM Dielectric	-0.02696171Eh
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	-853.23351552	Eh
Nuclear Repulsion	1432.77867945	Eh
Electronic Energy	-2286.01219497	Eh
One Electron Energy	-3999.90844673	Eh
Two Electron Energy	1713.89625176	Eh
Potential Energy	-1702.38970186	Eh
Kinetic Energy	849.15618634	Eh
Virial Ratio	2.00480162
Dispersion correction	-0.019672440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.91786	47.44650	-1.47136
y	27.64217	-27.81768	-0.17551
z	-2.35826	2.18022	-0.17804
μ [Debye]			3.79351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23351552	Eh
Final Single Point Energy	-853.25318796
CPCM Dielectric	-0.02696171	Eh
Nuclear Repulsion	1432.77867945	Eh
Dispersion correction	-0.019672440	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License