Kinoprene_CONF147_water

Title:	Kinoprene_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350039
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_CONF147_water
O	3.884401	-0.441253	0.499857
O	3.377893	-2.393827	-0.460694
C	-4.229684	-0.536602	0.101771
C	-3.665263	0.453008	-0.921787
C	-3.093435	1.744239	-0.346590
C	-2.540004	2.656514	-1.434449
C	-1.999558	3.999197	-0.940339
C	-3.183108	-0.981193	1.134914
C	-5.461810	0.006149	0.816194
C	-0.818790	3.828745	0.009181
C	-1.605623	4.876565	-2.123335
C	-1.953670	-1.552240	0.518781
C	-0.722966	-1.063167	0.709351
C	0.503416	-1.618497	0.146999
C	0.378436	-2.806822	-0.750689
C	1.657833	-1.000912	0.485673
C	3.012637	-1.386940	0.104870
C	5.264372	-0.671732	0.234257
C	5.828283	-1.682546	1.119681
C	6.302219	-2.500205	1.860451
H	-4.536297	-1.428762	-0.456134
H	-2.883461	-0.045765	-1.504783
H	-4.456936	0.698879	-1.637420
H	-3.863899	2.282240	0.215254
H	-2.303926	1.506807	0.371240
H	-3.328919	2.845137	-2.170984
H	-1.742250	2.132423	-1.975000
H	-2.804234	4.506739	-0.394799
H	-3.642246	-1.747826	1.768872
H	-2.922548	-0.148924	1.793929
H	-5.223122	0.871680	1.437103
H	-6.228905	0.312935	0.102980
H	-5.902677	-0.749656	1.468712
H	-0.010815	3.269286	-0.469829
H	-1.092398	3.295535	0.920413
H	-0.413713	4.796184	0.311708
H	-0.801923	4.414402	-2.702030
H	-2.447070	5.037859	-2.799696
H	-1.252916	5.856271	-1.796069
H	-2.101577	-2.418754	-0.119794
H	-0.603766	-0.192875	1.348899
H	1.320622	-3.123512	-1.179688
H	-0.309677	-2.584545	-1.567791
H	-0.047298	-3.650199	-0.203917
H	1.593852	-0.123749	1.118860
H	5.756466	0.285370	0.405047
H	5.428302	-0.944781	-0.810154
H	6.725364	-3.226553	2.518073

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	1.424073
O1	C17	1.345478
O2	C17	1.211237
C3	C4	1.531525
C3	H21	1.096001
C3	C9	1.524176
C3	C8	1.536349
C4	H23	1.095139
C4	H22	1.095387
C4	C5	1.524833
C5	H25	1.093151
C5	H24	1.094865
C5	C6	1.523801
C6	C7	1.529387
C6	H26	1.095650
C6	H27	1.096940
C7	H28	1.096684
C7	C11	1.524611
C7	C10	1.524748
C8	C12	1.489037
C8	H29	1.095644
C8	H30	1.093098
C9	H33	1.091506
C9	H32	1.091433
C9	H31	1.091624
C10	H36	1.091581
C10	H34	1.093283
C10	H35	1.090650
C11	H39	1.091480
C11	H38	1.091564
C11	H37	1.092894
C12	H40	1.086509
C12	C13	1.337962
C13	C14	1.458987
C13	H41	1.086572
C14	C16	1.352328
C14	C15	1.494517
C15	H42	1.082611
C15	H43	1.091129
C15	H44	1.091556
C16	H45	1.083713
C16	C17	1.459288
C18	H47	1.091890
C18	H46	1.089665
C18	C19	1.457298
C19	C20	1.200800
C20	H48	1.067286

Solvation input


CPCM Dielectric	-0.02663166Eh
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	-853.23402692	Eh
Nuclear Repulsion	1482.77493658	Eh
Electronic Energy	-2336.00896350	Eh
One Electron Energy	-4100.05489332	Eh
Two Electron Energy	1764.04592982	Eh
Potential Energy	-1702.39710011	Eh
Kinetic Energy	849.16307319	Eh
Virial Ratio	2.00479408
Dispersion correction	-0.019871283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.80444	34.41793	-1.38651
y	20.55735	-19.88073	0.67662
z	-5.94697	6.19082	0.24384
μ [Debye]			3.97016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23402692	Eh
Final Single Point Energy	-853.2538982
CPCM Dielectric	-0.02663166	Eh
Nuclear Repulsion	1482.77493658	Eh
Dispersion correction	-0.019871283	Eh

Report data

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