Kinoprene_CONF58_water

Title:	Kinoprene_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349917
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_CONF58_water
O	3.597637	-0.088379	0.872930
O	3.268136	-1.700590	-0.640409
C	-4.412548	-0.346760	0.254719
C	-3.837038	1.059055	0.033679
C	-3.133261	1.261450	-1.305727
C	-2.457342	2.626868	-1.418326
C	-1.142872	2.753719	-0.640556
C	-3.418192	-1.270111	0.979410
C	-5.707904	-0.286132	1.056726
C	-0.010212	2.013632	-1.343502
C	-0.769843	4.217924	-0.441494
C	-2.135923	-1.483512	0.254511
C	-0.938009	-1.115490	0.724265
C	0.336655	-1.321612	0.044907
C	0.317411	-1.993787	-1.290592
C	1.440121	-0.854766	0.670621
C	2.818132	-0.955667	0.202472
C	4.982696	-0.062351	0.542317
C	5.692915	-1.223383	1.062266
C	6.303561	-2.159185	1.502585
H	-4.640227	-0.790426	-0.721991
H	-4.647243	1.793091	0.094536
H	-3.160506	1.301009	0.860887
H	-2.402803	0.466732	-1.483017
H	-3.877408	1.159841	-2.101387
H	-3.161363	3.392219	-1.072549
H	-2.259095	2.857985	-2.470573
H	-1.278466	2.305579	0.350873
H	-3.899045	-2.244382	1.121347
H	-3.220352	-0.865066	1.976398
H	-6.121939	-1.281289	1.229342
H	-5.543533	0.177375	2.032457
H	-6.465585	0.302250	0.537095
H	-0.259785	0.970636	-1.545221
H	0.902619	2.018804	-0.744708
H	0.220905	2.485687	-2.302106
H	-1.539446	4.754847	0.116145
H	0.168077	4.321594	0.107569
H	-0.644119	4.724684	-1.401841
H	-2.214273	-1.972388	-0.712144
H	-0.888832	-0.625879	1.692913
H	-0.457265	-1.556876	-1.921360
H	0.072665	-3.052152	-1.179615
H	1.259168	-1.921443	-1.821114
H	1.308195	-0.328689	1.609121
H	5.373318	0.844745	1.002439
H	5.131595	0.025995	-0.535892
H	6.839952	-2.995771	1.891706

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	1.424209
O1	C17	1.345114
O2	C17	1.211554
C3	C8	1.538343
C3	H21	1.096649
C3	C9	1.524742
C3	C4	1.535053
C4	H23	1.095678
C4	H22	1.094963
C4	C5	1.526524
C5	H24	1.093882
C5	C6	1.527714
C5	H25	1.094145
C6	C7	1.532595
C6	H27	1.095418
C6	H26	1.095888
C7	H28	1.096424
C7	C10	1.524723
C7	C11	1.524032
C8	H30	1.094160
C8	H29	1.095705
C8	C12	1.488366
C9	H32	1.092661
C9	H31	1.091585
C9	H33	1.091004
C10	H36	1.093240
C10	H35	1.091715
C10	H34	1.091246
C11	H38	1.091747
C11	H39	1.093105
C11	H37	1.091575
C12	H40	1.086076
C12	C13	1.338322
C13	H41	1.086470
C13	C14	1.459035
C14	C16	1.351703
C14	C15	1.495241
C15	H44	1.083325
C15	H42	1.090359
C15	H43	1.091949
C16	H45	1.083948
C16	C17	1.458855
C18	H47	1.092021
C18	H46	1.089551
C18	C19	1.456967
C19	C20	1.201039
C20	H48	1.067243

Solvation input


CPCM Dielectric	-0.02748785Eh
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	-853.23140286	Eh
Nuclear Repulsion	1536.90857933	Eh
Electronic Energy	-2390.13998219	Eh
One Electron Energy	-4208.33439462	Eh
Two Electron Energy	1818.19441243	Eh
Potential Energy	-1702.38688095	Eh
Kinetic Energy	849.15547809	Eh
Virial Ratio	2.00479997
Dispersion correction	-0.022852152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.23150	31.80546	-1.42604
y	15.41672	-14.84743	0.56929
z	-5.90600	6.20531	0.29932
μ [Debye]			3.97633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23140286	Eh
Final Single Point Energy	-853.25425501
CPCM Dielectric	-0.02748785	Eh
Nuclear Repulsion	1536.90857933	Eh
Dispersion correction	-0.022852152	Eh

Report data

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