Kinoprene_CONF129_water

Title:	Kinoprene_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350052
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_CONF129_water
O	3.508613	-1.137601	1.211434
O	3.088640	-2.195177	-0.712364
C	-4.307268	-0.333853	-0.389940
C	-3.397063	0.703470	-1.054342
C	-2.748501	1.717306	-0.117893
C	-1.766205	2.617536	-0.857881
C	-1.057824	3.658347	0.009985
C	-3.573816	-1.183070	0.664784
C	-5.549063	0.298524	0.226405
C	-0.158187	3.013032	1.059973
C	-0.247151	4.609325	-0.863457
C	-2.303514	-1.766943	0.151173
C	-1.096811	-1.461052	0.641052
C	0.179210	-1.929495	0.112743
C	0.148087	-2.924899	-1.001129
C	1.290998	-1.411083	0.680705
C	2.675357	-1.650930	0.287975
C	4.905812	-1.229514	0.951657
C	5.322801	-0.318776	-0.106810
C	5.684970	0.444758	-0.960409
H	-4.638214	-1.014822	-1.182104
H	-2.606337	0.180066	-1.602213
H	-3.978367	1.237110	-1.813753
H	-3.513998	2.335509	0.361699
H	-2.229253	1.194336	0.688981
H	-2.299828	3.133086	-1.664001
H	-1.006766	1.995841	-1.348059
H	-1.824229	4.246081	0.529694
H	-4.244493	-1.991941	0.973313
H	-3.374773	-0.585631	1.558426
H	-5.295228	0.963416	1.054175
H	-6.100898	0.884517	-0.510876
H	-6.227689	-0.462024	0.617058
H	0.596306	2.378124	0.587291
H	-0.715960	2.392029	1.762229
H	0.368832	3.768501	1.645872
H	-0.876336	5.109865	-1.601925
H	0.241369	5.382630	-0.267761
H	0.533695	4.071549	-1.407295
H	-2.395052	-2.444069	-0.693612
H	-1.038571	-0.768802	1.476628
H	1.122867	-3.326923	-1.248281
H	-0.269544	-2.471061	-1.902188
H	-0.505636	-3.757169	-0.737853
H	1.162607	-0.728394	1.512791
H	5.200568	-2.253739	0.714041
H	5.393004	-0.956715	1.887271
H	5.982576	1.123009	-1.728816

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	1.424113
O1	C17	1.345585
O2	C17	1.211481
C3	C4	1.531647
C3	C9	1.523757
C3	H21	1.095796
C3	C8	1.539988
C4	C5	1.524937
C4	H23	1.095167
C4	H22	1.095154
C5	H25	1.092777
C5	H24	1.094609
C5	C6	1.524107
C6	H26	1.095616
C6	H27	1.097054
C6	C7	1.529144
C7	H28	1.096770
C7	C10	1.525861
C7	C11	1.524615
C8	H30	1.093228
C8	H29	1.095112
C8	C12	1.489420
C9	H33	1.091593
C9	H31	1.091658
C9	H32	1.091555
C10	H36	1.091678
C10	H35	1.090834
C10	H34	1.093525
C11	H37	1.091673
C11	H39	1.093016
C11	H38	1.091561
C12	H40	1.086527
C12	C13	1.337790
C13	H41	1.086641
C13	C14	1.458348
C14	C16	1.351815
C14	C15	1.494158
C15	H42	1.083007
C15	H43	1.091921
C15	H44	1.090569
C16	C17	1.458840
C16	H45	1.083935
C18	H47	1.089564
C18	H46	1.091961
C18	C19	1.457284
C19	C20	1.201159
C20	H48	1.067260

Solvation input


CPCM Dielectric	-0.02692564Eh
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	-853.23312160	Eh
Nuclear Repulsion	1517.02009776	Eh
Electronic Energy	-2370.25321936	Eh
One Electron Energy	-4168.68931780	Eh
Two Electron Energy	1798.43609843	Eh
Potential Energy	-1702.39237718	Eh
Kinetic Energy	849.15925558	Eh
Virial Ratio	2.00479753
Dispersion correction	-0.020890096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.49723	29.10998	-1.38725
y	18.30140	-18.11041	0.19099
z	-2.07647	2.70754	0.63107
μ [Debye]			3.90412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2331216	Eh
Final Single Point Energy	-853.2540117
CPCM Dielectric	-0.02692564	Eh
Nuclear Repulsion	1517.02009776	Eh
Dispersion correction	-0.020890096	Eh

Report data

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