Kinoprene_CONF10_water

Title:	Kinoprene_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350077
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_CONF10_water
O	3.228683	-1.327332	1.251244
O	2.824161	-1.356440	-0.946429
C	-4.348762	-0.037956	0.078009
C	-3.397034	1.069927	0.554908
C	-2.339143	1.504658	-0.456354
C	-1.360154	2.513825	0.132009
C	-0.216879	2.926980	-0.798271
C	-3.814905	-1.447870	0.403306
C	-5.729388	0.121217	0.704896
C	0.521004	4.133334	-0.228169
C	0.764028	1.784479	-1.043245
C	-2.496051	-1.730191	-0.222399
C	-1.344658	-1.818928	0.453125
C	-0.028556	-1.881387	-0.169754
C	0.042860	-2.144615	-1.640683
C	1.033554	-1.628163	0.628046
C	2.410051	-1.440907	0.190123
C	4.601454	-1.057800	0.984351
C	4.805204	0.289453	0.465947
C	4.981013	1.405043	0.057460
H	-4.459613	0.040637	-1.009972
H	-3.985666	1.952283	0.826958
H	-2.907672	0.747600	1.481764
H	-1.796652	0.634833	-0.830802
H	-2.836522	1.946076	-1.326665
H	-0.928902	2.106340	1.054731
H	-1.917736	3.408283	0.431135
H	-0.651111	3.218762	-1.762134
H	-4.546072	-2.180397	0.046536
H	-3.749149	-1.558242	1.489715
H	-6.176890	1.078962	0.435056
H	-6.411786	-0.666426	0.380323
H	-5.671962	0.079895	1.795177
H	1.334760	4.452015	-0.882417
H	0.957105	3.899782	0.746542
H	-0.147012	4.986099	-0.093627
H	0.289135	0.918032	-1.505101
H	1.575197	2.097480	-1.703593
H	1.215904	1.455074	-0.103509
H	-2.493671	-1.795374	-1.306591
H	-1.363107	-1.723043	1.535083
H	-0.698314	-2.888213	-1.930432
H	1.016047	-2.499470	-1.959708
H	-0.180885	-1.234863	-2.202968
H	0.856793	-1.487074	1.687883
H	5.025745	-1.796990	0.301470
H	5.109126	-1.165835	1.942153
H	5.136161	2.396085	-0.306806

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	1.424212
O1	C17	1.345004
O2	C17	1.212589
C3	C9	1.524615
C3	H21	1.096434
C3	C8	1.542297
C3	C4	1.536432
C4	H23	1.096555
C4	H22	1.095012
C4	C5	1.526688
C5	H24	1.091377
C5	H25	1.095298
C5	C6	1.524142
C6	C7	1.530750
C6	H27	1.095641
C6	H26	1.097013
C7	C10	1.524722
C7	C11	1.525614
C7	H28	1.096689
C8	H30	1.093979
C8	C12	1.486805
C8	H29	1.094754
C9	H31	1.091030
C9	H32	1.091511
C9	H33	1.092574
C10	H36	1.091584
C10	H35	1.093065
C10	H34	1.091694
C11	H37	1.090672
C11	H38	1.091799
C11	H39	1.093528
C12	H40	1.086152
C12	C13	1.337876
C13	H41	1.086355
C13	C14	1.457396
C14	C15	1.496002
C14	C16	1.352289
C15	H43	1.083878
C15	H44	1.092646
C15	H42	1.089142
C16	C17	1.456566
C16	H45	1.083700
C18	C19	1.457857
C18	H47	1.089398
C18	H46	1.092131
C19	C20	1.200963
C20	H48	1.067204

Solvation input


CPCM Dielectric	-0.02786671Eh
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	-853.23144000	Eh
Nuclear Repulsion	1567.50719500	Eh
Electronic Energy	-2420.73863500	Eh
One Electron Energy	-4269.95713190	Eh
Two Electron Energy	1849.21849690	Eh
Potential Energy	-1702.39121476	Eh
Kinetic Energy	849.15977476	Eh
Virial Ratio	2.00479493
Dispersion correction	-0.023645178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.28931	24.94895	-1.34036
y	14.95087	-15.03256	-0.08169
z	-2.89902	3.38468	0.48566
μ [Debye]			3.62962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23144	Eh
Final Single Point Energy	-853.25508518
CPCM Dielectric	-0.02786671	Eh
Nuclear Repulsion	1567.507195	Eh
Dispersion correction	-0.023645178	Eh

Report data

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