Kinoprene_CONF281_water

Title:	Kinoprene_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349988
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_CONF281_water
O	3.843567	-2.207604	1.778886
O	4.033098	-0.748553	0.096288
C	-3.697335	-0.323652	0.578018
C	-3.695394	1.160004	0.208396
C	-4.176125	1.464767	-1.204552
C	-4.370683	2.954253	-1.475116
C	-3.129566	3.832612	-1.297766
C	-2.846336	-1.190352	-0.371855
C	-3.261835	-0.510944	2.025921
C	-1.967203	3.370834	-2.169458
C	-3.475342	5.287020	-1.595788
C	-1.434071	-0.727426	-0.491227
C	-0.397932	-1.339734	0.092168
C	0.995502	-0.911977	0.013195
C	1.309594	0.289484	-0.819215
C	1.887425	-1.643177	0.718396
C	3.332067	-1.450305	0.791484
C	5.254468	-2.171315	1.968399
C	5.969604	-2.871850	0.909367
C	6.573000	-3.481351	0.068653
H	-4.725889	-0.690142	0.485215
H	-4.336820	1.688850	0.922130
H	-2.689295	1.566581	0.359149
H	-3.482379	1.045037	-1.938747
H	-5.130271	0.955039	-1.374046
H	-5.161902	3.331660	-0.818020
H	-4.741715	3.082232	-2.498376
H	-2.809776	3.776697	-0.251261
H	-3.304002	-1.189404	-1.364987
H	-2.870964	-2.223123	-0.015229
H	-3.265603	-1.564131	2.313382
H	-2.254298	-0.125682	2.196400
H	-3.932263	0.017762	2.705721
H	-1.111610	4.041527	-2.069678
H	-2.250050	3.354348	-3.225261
H	-1.622291	2.369052	-1.905426
H	-4.290526	5.642662	-0.962323
H	-2.619526	5.943878	-1.429477
H	-3.788523	5.411324	-2.635537
H	-1.269492	0.170238	-1.080122
H	-0.587013	-2.235929	0.676925
H	0.667443	1.123484	-0.533141
H	1.103052	0.081824	-1.870835
H	2.339470	0.614135	-0.736427
H	1.507741	-2.469008	1.308711
H	5.431145	-2.668579	2.921664
H	5.616859	-1.145436	2.060616
H	7.099974	-4.008581	-0.694985

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	1.345398
O1	C18	1.424034
O2	C17	1.211279
C3	H21	1.095833
C3	C9	1.523536
C3	C4	1.529006
C3	C8	1.541956
C4	C5	1.523288
C4	H23	1.095567
C4	H22	1.095683
C5	C6	1.526311
C5	H24	1.093846
C5	H25	1.094964
C6	C7	1.530797
C6	H27	1.095949
C6	H26	1.095554
C7	H28	1.095703
C7	C11	1.524362
C7	C10	1.524524
C8	H29	1.093513
C8	H30	1.092888
C8	C12	1.490987
C9	H31	1.091719
C9	H32	1.092072
C9	H33	1.091390
C10	H35	1.093158
C10	H36	1.091899
C10	H34	1.091707
C11	H39	1.092983
C11	H38	1.091578
C11	H37	1.091918
C12	H40	1.086133
C12	C13	1.337481
C13	H41	1.086673
C13	C14	1.459750
C14	C15	1.495015
C14	C16	1.351846
C15	H44	1.083004
C15	H42	1.090758
C15	H43	1.091644
C16	C17	1.459292
C16	H45	1.083803
C18	H47	1.091906
C18	H46	1.089587
C18	C19	1.457298
C19	C20	1.200991
C20	H48	1.067153

Solvation input


CPCM Dielectric	-0.02705916Eh
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	-853.23301439	Eh
Nuclear Repulsion	1474.08103381	Eh
Electronic Energy	-2327.31404820	Eh
One Electron Energy	-4082.43686195	Eh
Two Electron Energy	1755.12281375	Eh
Potential Energy	-1702.38704427	Eh
Kinetic Energy	849.15402988	Eh
Virial Ratio	2.00480359
Dispersion correction	-0.020744204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.50372	37.98247	-1.52124
y	24.28301	-24.37910	-0.09609
z	-8.44569	8.83821	0.39253
μ [Debye]			4.00080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23301439	Eh
Final Single Point Energy	-853.2537586
CPCM Dielectric	-0.02705916	Eh
Nuclear Repulsion	1474.08103381	Eh
Dispersion correction	-0.020744204	Eh

Report data

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