Hydroprene_CONF32_water

Title:	Hydroprene_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350610
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF32_water
O	3.596187	-0.705635	1.227896
O	3.273977	-1.024009	-0.963213
C	-4.211758	-0.346077	0.146807
C	-3.459459	0.927591	0.553926
C	-2.510714	1.486276	-0.504546
C	-1.564072	2.533512	0.067986
C	-0.618106	3.175361	-0.947544
C	-3.412960	-1.618820	0.490583
C	-5.573473	-0.417683	0.828116
C	0.150592	4.324210	-0.304427
C	0.351321	2.161989	-1.547717
C	-2.081962	-1.687860	-0.171345
C	-0.911724	-1.579971	0.467942
C	0.390637	-1.517487	-0.187964
C	0.434224	-1.766789	-1.662960
C	1.448822	-1.200396	0.591965
C	2.832761	-0.986276	0.168143
C	4.996768	-0.465168	1.026580
C	5.789222	-1.751022	0.944070
H	-4.373974	-0.326062	-0.937470
H	-2.904189	0.729298	1.478752
H	-4.182124	1.708789	0.810168
H	-3.098673	1.925293	-1.317422
H	-1.933476	0.677701	-0.955917
H	-2.155577	3.320076	0.550231
H	-0.965619	2.075118	0.865369
H	-1.226162	3.588764	-1.761226
H	-4.005258	-2.487340	0.183792
H	-3.296059	-1.677265	1.577036
H	-5.467758	-0.405019	1.915753
H	-6.199809	0.431038	0.549235
H	-6.111100	-1.329311	0.560347
H	-0.524079	5.084595	0.094077
H	0.813135	4.813906	-1.020651
H	0.769060	3.967355	0.523318
H	0.937384	1.669876	-0.765960
H	-0.160269	1.384367	-2.116342
H	1.054727	2.646308	-2.227909
H	-2.099435	-1.787076	-1.252878
H	-0.913613	-1.460258	1.547811
H	-0.051918	-0.947013	-2.198118
H	-0.119758	-2.673744	-1.909307
H	1.439676	-1.868929	-2.051035
H	1.269038	-1.059470	1.651940
H	5.302817	0.114175	1.896536
H	5.154185	0.155909	0.143191
H	5.633919	-2.369820	1.828659
H	5.536262	-2.338455	0.061094
H	6.851553	-1.510528	0.888419

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	1.435263
O1	C17	1.335910
O2	C17	1.214933
C3	C8	1.541472
C3	H20	1.096527
C3	C9	1.524328
C3	C4	1.534252
C4	H21	1.096790
C4	H22	1.094612
C4	C5	1.527288
C5	C6	1.523360
C5	H24	1.091207
C5	H23	1.095079
C6	H25	1.095957
C6	H26	1.097311
C6	C7	1.529092
C7	H27	1.096683
C7	C10	1.524582
C7	C11	1.525424
C8	H29	1.094286
C8	H28	1.095109
C8	C12	1.488110
C9	H31	1.091054
C9	H30	1.092836
C9	H32	1.091700
C10	H33	1.091866
C10	H35	1.093165
C10	H34	1.091669
C11	H37	1.090759
C11	H38	1.091790
C11	H36	1.093979
C12	H39	1.086215
C12	C13	1.337828
C13	H40	1.086486
C13	C14	1.459541
C14	C15	1.496551
C14	C16	1.352254
C15	H41	1.093051
C15	H43	1.082575
C15	H42	1.090940
C16	C17	1.463133
C16	H44	1.084311
C18	H46	1.091280
C18	H45	1.089095
C18	C19	1.512684
C19	H47	1.090655
C19	H49	1.090634
C19	H48	1.090281

Solvation input


CPCM Dielectric	-0.02077895Eh
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	-816.41278869	Eh
Nuclear Repulsion	1483.86275495	Eh
Electronic Energy	-2300.27554364	Eh
One Electron Energy	-4053.33685507	Eh
Two Electron Energy	1753.06131143	Eh
Potential Energy	-1628.85682035	Eh
Kinetic Energy	812.44403166	Eh
Virial Ratio	2.00488496
Dispersion correction	-0.022764446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.92058	12.81762	-1.10296
y	11.30836	-11.28604	0.02231
z	-1.54726	2.10865	0.56139
μ [Debye]			3.14626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41278869	Eh
Final Single Point Energy	-816.43555313
CPCM Dielectric	-0.02077895	Eh
Nuclear Repulsion	1483.86275495	Eh
Dispersion correction	-0.022764446	Eh

Report data

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