Kinoprene_CONF660_water

Title:	Kinoprene_CONF660_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349902
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_CONF660_water
O	4.324999	-2.223230	-0.476492
O	3.406224	-2.866653	1.457168
C	-3.277884	0.498017	-0.329799
C	-2.274038	1.554816	0.131873
C	-2.878378	2.761316	0.846440
C	-3.930842	3.530567	0.051778
C	-3.484889	4.045254	-1.318079
C	-2.572419	-0.613521	-1.129689
C	-4.093779	-0.066493	0.827880
C	-4.637047	4.770230	-2.004058
C	-2.267233	4.956194	-1.219072
C	-1.551435	-1.360925	-0.342179
C	-0.244492	-1.361190	-0.627862
C	0.790625	-2.035892	0.148621
C	0.360260	-2.830945	1.338889
C	2.063739	-1.880047	-0.278932
C	3.278181	-2.384528	0.353287
C	5.608219	-2.613829	0.001564
C	6.131536	-1.669180	0.979862
C	6.584215	-0.883086	1.766954
H	-3.976865	0.967136	-1.030605
H	-1.548033	1.086807	0.804840
H	-1.696283	1.893994	-0.734803
H	-3.325059	2.440703	1.791889
H	-2.065100	3.435979	1.127936
H	-4.262833	4.385287	0.652242
H	-4.818423	2.902930	-0.081917
H	-3.215821	3.185049	-1.942160
H	-2.106801	-0.178239	-2.017723
H	-3.333965	-1.317648	-1.481801
H	-3.456784	-0.457470	1.624411
H	-4.735250	0.695583	1.272177
H	-4.742775	-0.878638	0.494553
H	-4.944178	5.649199	-1.431627
H	-5.511018	4.124104	-2.108473
H	-4.358135	5.110364	-3.003192
H	-2.471596	5.813175	-0.571900
H	-1.394950	4.439790	-0.815800
H	-1.986673	5.345669	-2.199570
H	-1.915995	-1.916700	0.516409
H	0.098745	-0.797448	-1.490973
H	-0.422173	-3.535102	1.053122
H	-0.071741	-2.173763	2.096443
H	1.166294	-3.389820	1.797966
H	2.225031	-1.309715	-1.186291
H	6.252477	-2.629640	-0.876918
H	5.590227	-3.624350	0.414799
H	6.982727	-0.178963	2.463213

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	1.423994
O1	C17	1.345503
O2	C17	1.211360
C3	C8	1.540461
C3	H21	1.095343
C3	C4	1.528945
C3	C9	1.524656
C4	C5	1.526917
C4	H22	1.094989
C4	H23	1.095431
C5	H24	1.093705
C5	C6	1.526734
C5	H25	1.093541
C6	H27	1.095264
C6	C7	1.529799
C6	H26	1.096048
C7	C11	1.523910
C7	C10	1.524344
C7	H28	1.096279
C8	H29	1.093103
C8	H30	1.095322
C8	C12	1.490367
C9	H33	1.091734
C9	H31	1.092285
C9	H32	1.090708
C10	H36	1.091674
C10	H34	1.092974
C10	H35	1.091882
C11	H39	1.091687
C11	H37	1.093166
C11	H38	1.090953
C12	H40	1.085801
C12	C13	1.337802
C13	H41	1.086544
C13	C14	1.459320
C14	C15	1.494678
C14	C16	1.352002
C15	H44	1.082951
C15	H43	1.091971
C15	H42	1.090734
C16	H45	1.083787
C16	C17	1.459134
C18	H47	1.091897
C18	H46	1.089518
C18	C19	1.457151
C19	C20	1.200990
C20	H48	1.067416

Solvation input


CPCM Dielectric	-0.02681406Eh
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	-853.23213117	Eh
Nuclear Repulsion	1458.41834121	Eh
Electronic Energy	-2311.65047237	Eh
One Electron Energy	-4051.26762189	Eh
Two Electron Energy	1739.61714952	Eh
Potential Energy	-1702.38819329	Eh
Kinetic Energy	849.15606212	Eh
Virial Ratio	2.00480014
Dispersion correction	-0.020154551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.44318	40.29903	-1.14415
y	27.12545	-26.76972	0.35573
z	-4.65778	3.75426	-0.90353
μ [Debye]			3.81438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23213117	Eh
Final Single Point Energy	-853.25228572
CPCM Dielectric	-0.02681406	Eh
Nuclear Repulsion	1458.41834121	Eh
Dispersion correction	-0.020154551	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License