Kinoprene_CONF208_water

Title:	Kinoprene_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350012
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_CONF208_water
O	4.055883	-0.824609	1.285997
O	3.672129	-1.798628	-0.687617
C	-3.985233	-0.327045	0.170619
C	-3.382389	1.078317	0.164752
C	-4.120249	2.075641	-0.720517
C	-3.526885	3.482638	-0.689274
C	-2.049590	3.597021	-1.073796
C	-3.037580	-1.332124	0.844139
C	-5.344537	-0.367044	0.858262
C	-1.764908	2.998555	-2.446609
C	-1.607124	5.055218	-1.025049
C	-1.736167	-1.468623	0.133011
C	-0.539746	-1.276088	0.698653
C	0.744003	-1.411488	0.018739
C	0.725665	-1.739900	-1.439435
C	1.850056	-1.205869	0.768028
C	3.240049	-1.321337	0.338439
C	5.457141	-0.906471	1.043772
C	5.953278	-2.269726	1.184181
C	6.369963	-3.387518	1.321683
H	-4.116355	-0.645017	-0.871421
H	-3.342154	1.454678	1.194456
H	-2.343335	1.013340	-0.170805
H	-4.134480	1.698240	-1.747990
H	-5.168082	2.144256	-0.415987
H	-3.658217	3.898278	0.315642
H	-4.110545	4.124568	-1.358898
H	-1.455071	3.047313	-0.335738
H	-3.529462	-2.311306	0.856198
H	-2.873539	-1.047681	1.887968
H	-5.762374	-1.375259	0.850007
H	-5.261534	-0.052675	1.901528
H	-6.069331	0.287782	0.373900
H	-1.971290	1.927600	-2.482181
H	-0.717784	3.133743	-2.724258
H	-2.373804	3.477687	-3.217710
H	-0.541562	5.156761	-1.238698
H	-2.148865	5.654647	-1.760977
H	-1.789218	5.496378	-0.043058
H	-1.801921	-1.740072	-0.917201
H	-0.497170	-1.005352	1.749731
H	0.285607	-2.725714	-1.601019
H	1.707295	-1.731579	-1.895871
H	0.096656	-1.025403	-1.972512
H	1.713055	-0.927068	1.806452
H	5.919936	-0.265460	1.793255
H	5.716124	-0.504746	0.062111
H	6.742465	-4.379629	1.443811

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	1.424394
O1	C17	1.345433
O2	C17	1.211318
C3	C8	1.536834
C3	C4	1.529215
C3	H21	1.097336
C3	C9	1.523864
C4	H22	1.097067
C4	H23	1.093825
C4	C5	1.524071
C5	H25	1.093344
C5	C6	1.527317
C5	H24	1.094685
C6	C7	1.530798
C6	H26	1.095382
C6	H27	1.095961
C7	C10	1.524408
C7	C11	1.524628
C7	H28	1.095610
C8	H30	1.094256
C8	H29	1.095852
C8	C12	1.489299
C9	H32	1.092759
C9	H31	1.091400
C9	H33	1.090289
C10	H35	1.091711
C10	H36	1.093123
C10	H34	1.091239
C11	H37	1.091503
C11	H39	1.091827
C11	H38	1.092881
C12	C13	1.337327
C12	H40	1.086717
C13	C14	1.458982
C13	H41	1.086221
C14	C16	1.351690
C14	C15	1.494812
C15	H42	1.091600
C15	H43	1.082590
C15	H44	1.091022
C16	H45	1.083893
C16	C17	1.459438
C18	H47	1.091839
C18	H46	1.089403
C18	C19	1.457508
C19	C20	1.200830
C20	H48	1.066751

Solvation input


CPCM Dielectric	-0.02663898Eh
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	-853.23359033	Eh
Nuclear Repulsion	1469.83541044	Eh
Electronic Energy	-2323.06900077	Eh
One Electron Energy	-4074.12687152	Eh
Two Electron Energy	1751.05787075	Eh
Potential Energy	-1702.39620677	Eh
Kinetic Energy	849.16261644	Eh
Virial Ratio	2.00479410
Dispersion correction	-0.019536047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.87235	37.53491	-1.33744
y	21.68374	-21.22748	0.45627
z	-8.24849	8.72454	0.47606
μ [Debye]			3.79022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23359033	Eh
Final Single Point Energy	-853.25312637
CPCM Dielectric	-0.02663898	Eh
Nuclear Repulsion	1469.83541044	Eh
Dispersion correction	-0.019536047	Eh

Report data

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