Kinoprene_CONF118_water

Title:	Kinoprene_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350062
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_CONF118_water
O	3.724959	-0.437068	1.269796
O	3.401297	-1.377784	-0.731151
C	-4.376918	-0.430103	0.242120
C	-3.991728	1.049235	0.349133
C	-2.955182	1.539384	-0.656713
C	-2.627285	3.018323	-0.475197
C	-1.407137	3.514902	-1.258632
C	-3.321348	-1.378960	0.835729
C	-5.706707	-0.676846	0.947358
C	-0.108583	2.895268	-0.749550
C	-1.557360	3.301961	-2.760986
C	-2.016166	-1.405069	0.120418
C	-0.827320	-1.215367	0.703912
C	0.456109	-1.237050	0.012024
C	0.444783	-1.497632	-1.459988
C	1.553695	-0.981370	0.759505
C	2.942281	-0.969610	0.313124
C	5.124683	-0.386234	1.012108
C	5.744914	-1.700357	1.117426
C	6.280416	-2.770215	1.223372
H	-4.501375	-0.681019	-0.818415
H	-4.898179	1.652134	0.225644
H	-3.638513	1.249554	1.367733
H	-2.041905	0.951368	-0.562595
H	-3.328302	1.359523	-1.669583
H	-2.456272	3.216718	0.588672
H	-3.501158	3.616294	-0.755290
H	-1.341382	4.594577	-1.083956
H	-3.735388	-2.393739	0.801385
H	-3.169235	-1.140453	1.892901
H	-6.010554	-1.722870	0.878200
H	-5.640036	-0.422513	2.007992
H	-6.503597	-0.070924	0.513790
H	0.009884	3.043766	0.325773
H	0.757874	3.342730	-1.240155
H	-0.064772	1.819991	-0.939199
H	-0.738377	3.772945	-3.307940
H	-1.550873	2.241354	-3.021661
H	-2.490160	3.728333	-3.135836
H	-2.069481	-1.603451	-0.946390
H	-0.793373	-1.011865	1.770406
H	1.426240	-1.451400	-1.914700
H	-0.195350	-0.767854	-1.959581
H	0.019734	-2.480855	-1.669106
H	1.408288	-0.753856	1.809152
H	5.536025	0.278289	1.771125
H	5.334804	0.058699	0.037411
H	6.740202	-3.728194	1.321741

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	1.345885
O1	C18	1.424154
O2	C17	1.211533
C3	C4	1.532405
C3	H21	1.096897
C3	C8	1.538483
C3	C9	1.525314
C4	C5	1.525254
C4	H22	1.095623
C4	H23	1.096556
C5	C6	1.525688
C5	H25	1.094292
C5	H24	1.090273
C6	H27	1.095297
C6	H26	1.095638
C6	C7	1.532685
C7	H28	1.095689
C7	C11	1.524788
C7	C10	1.526222
C8	H29	1.096533
C8	H30	1.094366
C8	C12	1.488574
C9	H32	1.092737
C9	H31	1.091454
C9	H33	1.090943
C10	H35	1.091633
C10	H36	1.092752
C10	H34	1.091973
C11	H38	1.092191
C11	H39	1.091981
C11	H37	1.091658
C12	H40	1.086406
C12	C13	1.337837
C13	H41	1.086267
C13	C14	1.458208
C14	C15	1.494942
C14	C16	1.352330
C15	H44	1.091386
C15	H42	1.082663
C15	H43	1.091760
C16	C17	1.458618
C16	H45	1.083819
C18	H47	1.091856
C18	H46	1.089449
C18	C19	1.456948
C19	C20	1.201076
C20	H48	1.067147

Solvation input


CPCM Dielectric	-0.02682074Eh
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	-853.23094133	Eh
Nuclear Repulsion	1512.35650335	Eh
Electronic Energy	-2365.58744469	Eh
One Electron Energy	-4159.25427547	Eh
Two Electron Energy	1793.66683078	Eh
Potential Energy	-1702.39087934	Eh
Kinetic Energy	849.15993800	Eh
Virial Ratio	2.00479415
Dispersion correction	-0.021358022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.01757	33.57411	-1.44346
y	16.03341	-15.57193	0.46148
z	-7.62240	8.07410	0.45171
μ [Debye]			4.01941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23094133	Eh
Final Single Point Energy	-853.25229935
CPCM Dielectric	-0.02682074	Eh
Nuclear Repulsion	1512.35650335	Eh
Dispersion correction	-0.021358022	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License