Kinoprene_CONF55_water

Title:	Kinoprene_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349923
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_CONF55_water
O	3.676152	-0.155468	0.833218
O	3.313501	-1.802984	-0.632598
C	-4.384642	-0.364382	0.254030
C	-3.855736	1.050730	-0.014128
C	-3.110492	1.222711	-1.334655
C	-2.541509	2.628437	-1.520663
C	-1.326470	2.961062	-0.649011
C	-3.360379	-1.239809	0.995270
C	-5.670304	-0.314373	1.072833
C	-0.086420	2.198036	-1.101084
C	-1.056633	4.461310	-0.659850
C	-2.084116	-1.469443	0.264651
C	-0.881103	-1.101335	0.721005
C	0.387182	-1.345073	0.042205
C	0.344368	-2.048658	-1.275921
C	1.501169	-0.876408	0.647331
C	2.878289	-1.024459	0.187196
C	5.064311	-0.183340	0.515739
C	5.733824	-1.350264	1.075672
C	6.303578	-2.295048	1.550583
H	-4.612829	-0.842220	-0.706365
H	-4.698244	1.750492	-0.018502
H	-3.223762	1.356963	0.826802
H	-2.313241	0.480434	-1.429053
H	-3.807611	1.010114	-2.150880
H	-3.337998	3.353907	-1.319819
H	-2.260892	2.774705	-2.569667
H	-1.546061	2.670026	0.384439
H	-3.822997	-2.215767	1.181725
H	-3.155268	-0.794884	1.973669
H	-6.056409	-1.314682	1.277420
H	-5.502973	0.177971	2.033908
H	-6.450192	0.241329	0.550189
H	-0.250544	1.120150	-1.126989
H	0.758715	2.380256	-0.434416
H	0.214309	2.507735	-2.105540
H	-1.909947	5.024378	-0.277109
H	-0.191111	4.717053	-0.045602
H	-0.856117	4.816825	-1.673801
H	-2.169428	-1.981825	-0.689397
H	-0.821887	-0.586357	1.675819
H	-0.340721	-1.529688	-1.948529
H	-0.043050	-3.062012	-1.155832
H	1.309240	-2.112377	-1.763371
H	1.381285	-0.317958	1.568573
H	5.479344	0.724250	0.952873
H	5.225994	-0.131912	-0.563065
H	6.784883	-3.154117	1.962857

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	1.424274
O1	C17	1.345019
O2	C17	1.211434
C3	C8	1.537831
C3	H21	1.096703
C3	C9	1.525079
C3	C4	1.534338
C4	H23	1.095597
C4	H22	1.095219
C4	C5	1.526027
C5	H25	1.094256
C5	C6	1.527876
C5	H24	1.093387
C6	C7	1.531906
C6	H27	1.095696
C6	H26	1.095920
C7	H28	1.095875
C7	C11	1.524360
C7	C10	1.524566
C8	H30	1.094209
C8	H29	1.096027
C8	C12	1.488416
C9	H32	1.092734
C9	H31	1.091582
C9	H33	1.090957
C10	H35	1.091743
C10	H36	1.093290
C10	H34	1.090617
C11	H37	1.091641
C11	H39	1.093021
C11	H38	1.091711
C12	C13	1.338284
C12	H40	1.086288
C13	H41	1.086452
C13	C14	1.459015
C14	C16	1.351588
C14	C15	1.494765
C15	H44	1.082888
C15	H42	1.091365
C15	H43	1.091513
C16	C17	1.459487
C16	H45	1.083940
C18	H46	1.089522
C18	H47	1.092064
C18	C19	1.457218
C19	C20	1.201156
C20	H48	1.067532

Solvation input


CPCM Dielectric	-0.02722170Eh
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	-853.23134496	Eh
Nuclear Repulsion	1526.94610129	Eh
Electronic Energy	-2380.17744625	Eh
One Electron Energy	-4188.40281614	Eh
Two Electron Energy	1808.22536990	Eh
Potential Energy	-1702.38672178	Eh
Kinetic Energy	849.15537682	Eh
Virial Ratio	2.00480003
Dispersion correction	-0.022303651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.01886	32.58296	-1.43590
y	16.28412	-15.70805	0.57607
z	-5.89171	6.18666	0.29495
μ [Debye]			4.00335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23134496	Eh
Final Single Point Energy	-853.25364861
CPCM Dielectric	-0.0272217	Eh
Nuclear Repulsion	1526.94610129	Eh
Dispersion correction	-0.022303651	Eh

Report data

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