Kinoprene_CONF71_water

Title:	Kinoprene_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349893
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_CONF71_water
O	5.227809	-1.675237	0.878775
O	3.980230	-3.420213	0.252079
C	-2.480308	0.770035	0.414675
C	-3.428806	1.969412	0.441308
C	-4.054687	2.336348	-0.899372
C	-5.080880	3.455350	-0.761879
C	-5.711309	3.920225	-2.075074
C	-1.215153	1.073039	-0.403882
C	-2.118768	0.350274	1.834276
C	-6.530544	2.819495	-2.740326
C	-6.575867	5.153407	-1.840147
C	-0.324103	-0.112005	-0.545438
C	0.931360	-0.171671	-0.087713
C	1.809259	-1.334338	-0.177369
C	1.285697	-2.548571	-0.873908
C	3.035416	-1.209559	0.378426
C	4.072907	-2.231995	0.470980
C	6.345735	-2.540117	1.052051
C	6.213626	-3.372207	2.241085
C	6.127457	-4.042094	3.234072
H	-3.003595	-0.064948	-0.067531
H	-4.235504	1.751130	1.149468
H	-2.897656	2.837090	0.850158
H	-3.283398	2.647751	-1.610794
H	-4.523193	1.444328	-1.326526
H	-4.598685	4.313294	-0.280325
H	-5.877868	3.135762	-0.079531
H	-4.900299	4.201601	-2.757651
H	-0.672852	1.902502	0.060460
H	-1.506828	1.403006	-1.406026
H	-1.490675	-0.541424	1.852474
H	-1.575086	1.145118	2.351282
H	-3.014662	0.130131	2.417218
H	-5.924645	1.952002	-3.004941
H	-6.999066	3.177446	-3.659122
H	-7.329219	2.473987	-2.078404
H	-5.999149	5.969267	-1.400051
H	-7.009819	5.521178	-2.771876
H	-7.401942	4.929806	-1.160197
H	-0.761714	-0.972075	-1.044819
H	1.343258	0.698872	0.414990
H	2.020448	-3.337235	-0.977301
H	0.930485	-2.282173	-1.870175
H	0.427738	-2.953576	-0.334145
H	3.297357	-0.252036	0.813380
H	7.207834	-1.882114	1.155990
H	6.509489	-3.160094	0.168341
H	6.053662	-4.638467	4.115910

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	C17	1.345390
O1	C18	1.424009
O2	C17	1.211763
C3	C9	1.523869
C3	C4	1.529334
C3	H21	1.097064
C3	C8	1.537031
C4	H22	1.095399
C4	C5	1.524399
C4	H23	1.096423
C5	H24	1.094523
C5	H25	1.094376
C5	C6	1.524514
C6	H26	1.095662
C6	H27	1.096779
C6	C7	1.529062
C7	C10	1.524898
C7	C11	1.524267
C7	H28	1.096732
C8	H30	1.094644
C8	H29	1.094401
C8	C12	1.489408
C9	H33	1.091288
C9	H32	1.093006
C9	H31	1.090852
C10	H35	1.091709
C10	H34	1.090724
C10	H36	1.093343
C11	H37	1.091749
C11	H38	1.091645
C11	H39	1.093037
C12	C13	1.337632
C12	H40	1.086557
C13	C14	1.459637
C13	H41	1.086377
C14	C16	1.352013
C14	C15	1.494539
C15	H42	1.082839
C15	H43	1.090730
C15	H44	1.091543
C16	H45	1.083812
C16	C17	1.459565
C18	H46	1.089489
C18	C19	1.457267
C18	H47	1.091847
C19	C20	1.200915
C20	H48	1.067120

Solvation input


CPCM Dielectric	-0.02683940Eh
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	-853.23487421	Eh
Nuclear Repulsion	1400.86038344	Eh
Electronic Energy	-2254.09525766	Eh
One Electron Energy	-3936.15636451	Eh
Two Electron Energy	1682.06110685	Eh
Potential Energy	-1702.39048628	Eh
Kinetic Energy	849.15561207	Eh
Virial Ratio	2.00480390
Dispersion correction	-0.018260412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.58870	50.74615	-0.84254
y	27.67338	-26.45983	1.21355
z	-10.14492	9.82441	-0.32051
μ [Debye]			3.84250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23487421	Eh
Final Single Point Energy	-853.25313463
CPCM Dielectric	-0.0268394	Eh
Nuclear Repulsion	1400.86038344	Eh
Dispersion correction	-0.018260412	Eh

Report data

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