Kinoprene_CONF175_water

Title:	Kinoprene_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350027
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_CONF175_water
O	4.513164	-2.261102	1.767050
O	3.988091	-3.376807	-0.096710
C	-2.899032	0.384041	-0.010344
C	-3.858482	1.575127	-0.037266
C	-4.182863	2.104377	-1.429882
C	-5.320987	3.121413	-1.447072
C	-5.100549	4.386505	-0.614609
C	-1.506093	0.778429	-0.524851
C	-2.812752	-0.195716	1.396092
C	-3.848744	5.143784	-1.041215
C	-6.326574	5.287975	-0.703875
C	-0.577308	-0.379485	-0.645770
C	0.574522	-0.498050	0.023807
C	1.517060	-1.605289	-0.104565
C	1.179999	-2.699131	-1.066314
C	2.621807	-1.551652	0.673037
C	3.731460	-2.499328	0.698008
C	5.675037	-3.070724	1.920031
C	6.709453	-2.728978	0.952246
C	7.571936	-2.434878	0.169813
H	-3.300217	-0.388635	-0.678002
H	-4.794207	1.273768	0.446749
H	-3.443484	2.375554	0.585685
H	-3.292681	2.540831	-1.890576
H	-4.465787	1.262498	-2.070211
H	-6.236321	2.630156	-1.098988
H	-5.513677	3.418669	-2.484302
H	-4.978467	4.094726	0.434438
H	-1.079048	1.542462	0.132378
H	-1.606210	1.231405	-1.516393
H	-2.400047	0.535487	2.095764
H	-3.799717	-0.482162	1.763229
H	-2.178857	-1.082703	1.436887
H	-3.898633	5.419533	-2.097950
H	-2.940443	4.556625	-0.896568
H	-3.731578	6.064700	-0.466876
H	-7.229617	4.769583	-0.375422
H	-6.214062	6.178964	-0.083281
H	-6.494292	5.621951	-1.731038
H	-0.888679	-1.160033	-1.334398
H	0.858781	0.292025	0.713107
H	1.876459	-3.527798	-1.036988
H	1.156083	-2.311502	-2.086475
H	0.182497	-3.087173	-0.856308
H	2.714490	-0.720560	1.362485
H	5.430158	-4.132956	1.858783
H	6.033987	-2.874165	2.929891
H	8.336465	-2.179185	-0.529456

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	1.424373
O1	C17	1.345609
O2	C17	1.211365
C3	C9	1.523688
C3	C4	1.529691
C3	H21	1.097153
C3	C8	1.536404
C4	C5	1.524699
C4	H23	1.095890
C4	H22	1.095750
C5	C6	1.526428
C5	H25	1.094910
C5	H24	1.093231
C6	H27	1.096055
C6	C7	1.530374
C6	H26	1.095597
C7	C11	1.524386
C7	H28	1.095691
C7	C10	1.523968
C8	H30	1.094699
C8	C12	1.489304
C8	H29	1.094561
C9	H33	1.090978
C9	H31	1.092943
C9	H32	1.091302
C10	H34	1.093259
C10	H35	1.091187
C10	H36	1.091641
C11	H38	1.091631
C11	H37	1.091833
C11	H39	1.093038
C12	H40	1.086469
C12	C13	1.337574
C13	C14	1.459738
C13	H41	1.086350
C14	C16	1.352038
C14	C15	1.495012
C15	H42	1.082869
C15	H43	1.091584
C15	H44	1.090729
C16	H45	1.083809
C16	C17	1.459467
C18	C19	1.457194
C18	H47	1.089632
C18	H46	1.091812
C19	C20	1.201072
C20	H48	1.067174

Solvation input


CPCM Dielectric	-0.02690518Eh
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	-853.23388309	Eh
Nuclear Repulsion	1415.13314111	Eh
Electronic Energy	-2268.36702420	Eh
One Electron Energy	-3964.64933461	Eh
Two Electron Energy	1696.28231041	Eh
Potential Energy	-1702.38764391	Eh
Kinetic Energy	849.15376082	Eh
Virial Ratio	2.00480493
Dispersion correction	-0.018950112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.69597	47.43804	-1.25794
y	29.48601	-28.68658	0.79943
z	-6.76423	7.11005	0.34582
μ [Debye]			3.88910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23388309	Eh
Final Single Point Energy	-853.2528332
CPCM Dielectric	-0.02690518	Eh
Nuclear Repulsion	1415.13314111	Eh
Dispersion correction	-0.018950112	Eh

Report data

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