Kinoprene_CONF144_water

Title:	Kinoprene_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350040
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_CONF144_water
O	3.843047	-0.400336	0.485657
O	3.358828	-2.363934	-0.464824
C	-4.250585	-0.537571	0.093890
C	-3.669550	0.447069	-0.925586
C	-3.082842	1.728658	-0.344221
C	-2.492853	2.629409	-1.422919
C	-1.907403	3.947854	-0.914414
C	-3.215410	-0.993235	1.134368
C	-5.481854	0.016711	0.800574
C	-0.735971	3.726276	0.036351
C	-1.478849	4.823256	-2.086671
C	-1.982856	-1.565581	0.525738
C	-0.753589	-1.074787	0.721358
C	0.475687	-1.621507	0.156561
C	0.358442	-2.814514	-0.735849
C	1.625092	-0.991060	0.488666
C	2.982447	-1.360277	0.100142
C	5.224538	-0.610393	0.212473
C	5.809034	-1.616062	1.090324
C	6.308535	-2.425198	1.823783
H	-4.561881	-1.426466	-0.466569
H	-2.891461	-0.060753	-1.505837
H	-4.454487	0.704199	-1.644685
H	-3.851428	2.282119	0.205129
H	-2.310170	1.476697	0.386553
H	-3.270825	2.851279	-2.161823
H	-1.710991	2.082066	-1.963786
H	-2.695312	4.478076	-0.365885
H	-3.684577	-1.760418	1.760201
H	-2.956810	-0.165727	1.800231
H	-6.242060	0.330124	0.082814
H	-5.933530	-0.734803	1.450764
H	-5.238955	0.880300	1.422613
H	0.053835	3.144392	-0.446420
H	-1.030285	3.193237	0.941223
H	-0.298623	4.675891	0.350496
H	-2.311726	5.023711	-2.763260
H	-1.091128	5.785504	-1.747161
H	-0.690807	4.338978	-2.668897
H	-2.127458	-2.430600	-0.115590
H	-0.638563	-0.204638	1.361995
H	-0.052801	-3.660655	-0.182307
H	1.301172	-3.121717	-1.170671
H	-0.338460	-2.604546	-1.548590
H	1.553844	-0.113269	1.120356
H	5.703463	0.353063	0.385155
H	5.387397	-0.876134	-0.834040
H	6.746860	-3.146980	2.476445

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	1.423823
O1	C17	1.345638
O2	C17	1.211683
C3	C4	1.531812
C3	H21	1.095972
C3	C9	1.524026
C3	C8	1.536819
C4	H23	1.095146
C4	H22	1.095444
C4	C5	1.524691
C5	H25	1.092949
C5	H24	1.094910
C5	C6	1.524149
C6	C7	1.529584
C6	H26	1.095649
C6	H27	1.097009
C7	H28	1.096732
C7	C11	1.524524
C7	C10	1.524895
C8	C12	1.489026
C8	H29	1.095607
C8	H30	1.093168
C9	H32	1.091573
C9	H31	1.091476
C9	H33	1.091659
C10	H36	1.091663
C10	H34	1.093367
C10	H35	1.090662
C11	H38	1.091566
C11	H37	1.091622
C11	H39	1.092942
C12	H40	1.086494
C12	C13	1.338000
C13	C14	1.459115
C13	H41	1.086649
C14	C16	1.352364
C14	C15	1.494459
C15	H43	1.082674
C15	H44	1.091012
C15	H42	1.091551
C16	H45	1.083801
C16	C17	1.459344
C18	H47	1.091939
C18	H46	1.089695
C18	C19	1.457267
C19	C20	1.200902
C20	H48	1.067270

Solvation input


CPCM Dielectric	-0.02669399Eh
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	-853.23392657	Eh
Nuclear Repulsion	1486.48598780	Eh
Electronic Energy	-2339.71991437	Eh
One Electron Energy	-4107.47718899	Eh
Two Electron Energy	1767.75727463	Eh
Potential Energy	-1702.39115162	Eh
Kinetic Energy	849.15722506	Eh
Virial Ratio	2.00480088
Dispersion correction	-0.020006453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.39287	33.99577	-1.39709
y	20.14827	-19.47228	0.67599
z	-5.81386	6.05611	0.24225
μ [Debye]			3.99274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23392657	Eh
Final Single Point Energy	-853.25393302
CPCM Dielectric	-0.02669399	Eh
Nuclear Repulsion	1486.4859878	Eh
Dispersion correction	-0.020006453	Eh

Report data

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