Kinoprene_CONF52_water

Title:	Kinoprene_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349929
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_CONF52_water
O	3.441288	-1.213548	1.160967
O	3.043142	-1.625325	-1.000204
C	-4.381416	-0.152619	-0.319262
C	-3.499252	1.030972	-0.727332
C	-2.979559	1.907398	0.410306
C	-1.924034	2.906060	-0.067853
C	-0.527909	2.309996	-0.280839
C	-3.630657	-1.188915	0.535645
C	-5.655588	0.286829	0.390936
C	0.328557	3.233873	-1.138578
C	0.169650	2.032905	1.046663
C	-2.349515	-1.612563	-0.094511
C	-1.151682	-1.459730	0.480538
C	0.134264	-1.726932	-0.152987
C	0.133332	-2.283688	-1.539855
C	1.233366	-1.410186	0.567666
C	2.620156	-1.447505	0.121232
C	4.836537	-1.140951	0.886673
C	5.187662	0.091121	0.191456
C	5.493383	1.117782	-0.351829
H	-4.673753	-0.657513	-1.247164
H	-2.653510	0.650566	-1.308851
H	-4.067341	1.662454	-1.418451
H	-3.815081	2.454643	0.854431
H	-2.567733	1.291705	1.215672
H	-1.839799	3.731991	0.646450
H	-2.272135	3.356191	-1.004365
H	-0.633570	1.359263	-0.817896
H	-4.282315	-2.060606	0.659150
H	-3.441770	-0.794429	1.537579
H	-6.312589	-0.563968	0.580484
H	-5.442121	0.753949	1.354131
H	-6.214351	1.007221	-0.209170
H	1.327658	2.821689	-1.293977
H	0.447283	4.211973	-0.665206
H	-0.117867	3.396004	-2.121530
H	-0.412540	1.374402	1.693527
H	1.142284	1.561183	0.893396
H	0.338691	2.964519	1.593354
H	-2.425093	-2.021449	-1.098328
H	-1.109559	-1.040289	1.481793
H	1.108060	-2.629986	-1.862339
H	-0.208723	-1.526670	-2.249262
H	-0.563288	-3.119522	-1.610859
H	1.087382	-1.048959	1.578688
H	5.177660	-2.011210	0.322150
H	5.325316	-1.167574	1.860184
H	5.757604	2.028587	-0.841792

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	1.345378
O1	C18	1.423807
O2	C17	1.211675
C3	C9	1.523486
C3	H21	1.096075
C3	C8	1.538965
C3	C4	1.531542
C4	H22	1.094602
C4	H23	1.095053
C4	C5	1.527227
C5	C6	1.529737
C5	H25	1.094209
C5	H24	1.093079
C6	C7	1.532912
C6	H26	1.095211
C6	H27	1.095832
C7	C11	1.525001
C7	C10	1.524073
C7	H28	1.097036
C8	H30	1.093238
C8	H29	1.095334
C8	C12	1.489261
C9	H31	1.091528
C9	H32	1.091565
C9	H33	1.091471
C10	H35	1.093095
C10	H36	1.091685
C10	H34	1.091901
C11	H39	1.093321
C11	H37	1.091331
C11	H38	1.091801
C12	C13	1.337476
C12	H40	1.086530
C13	H41	1.086378
C13	C14	1.458221
C14	C15	1.494450
C14	C16	1.351922
C15	H43	1.092399
C15	H42	1.083519
C15	H44	1.090385
C16	H45	1.083495
C16	C17	1.457355
C18	H47	1.089650
C18	H46	1.091972
C18	C19	1.457607
C19	C20	1.201106
C20	H48	1.067447

Solvation input


CPCM Dielectric	-0.02687139Eh
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	-853.23211784	Eh
Nuclear Repulsion	1564.14895494	Eh
Electronic Energy	-2417.38107278	Eh
One Electron Energy	-4263.00532311	Eh
Two Electron Energy	1845.62425033	Eh
Potential Energy	-1702.39085340	Eh
Kinetic Energy	849.15873556	Eh
Virial Ratio	2.00479696
Dispersion correction	-0.023761231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.35852	27.99772	-1.36080
y	14.89248	-14.94003	-0.04755
z	-1.43946	2.02214	0.58268
μ [Debye]			3.76456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23211784	Eh
Final Single Point Energy	-853.25587907
CPCM Dielectric	-0.02687139	Eh
Nuclear Repulsion	1564.14895494	Eh
Dispersion correction	-0.023761231	Eh

Report data

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