Hydroprene_CONF128_water

Title:	Hydroprene_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350686
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_CONF128_water
O	3.877897	-0.959009	1.006972
O	3.410146	-2.474622	-0.569571
C	-4.067298	-0.474231	-0.258986
C	-3.265781	0.591411	-1.012465
C	-2.673270	1.702987	-0.153432
C	-1.800943	2.648978	-0.970114
C	-1.161988	3.787043	-0.172854
C	-3.229203	-1.198766	0.808824
C	-5.335588	0.090684	0.369058
C	-0.166838	3.271501	0.861608
C	-0.481973	4.775371	-1.113266
C	-1.961617	-1.757162	0.261873
C	-0.741603	-1.391949	0.671297
C	0.516883	-1.887715	0.121943
C	0.435869	-2.905176	-0.970103
C	1.651365	-1.372100	0.645312
C	3.030968	-1.683433	0.269944
C	5.286998	-1.096445	0.771323
C	5.754616	-0.262309	-0.399767
H	-4.367918	-1.224962	-0.998594
H	-3.910609	1.033732	-1.779022
H	-2.452229	0.101719	-1.558230
H	-2.082823	1.266524	0.656201
H	-3.472236	2.275713	0.328113
H	-1.006433	2.074252	-1.461920
H	-2.406123	3.077179	-1.776854
H	-1.960942	4.319032	0.357858
H	-3.834283	-2.017164	1.213516
H	-3.015088	-0.526734	1.643892
H	-5.941467	-0.700688	0.814199
H	-5.110694	0.810630	1.158195
H	-5.952624	0.597844	-0.374949
H	0.306768	4.095782	1.398204
H	0.627174	2.690963	0.383765
H	-0.638066	2.630514	1.607761
H	-1.186008	5.187033	-1.838973
H	-0.045445	5.612900	-0.565938
H	0.323586	4.293517	-1.673231
H	-2.071248	-2.484264	-0.537941
H	-0.659105	-0.655416	1.466071
H	-0.120781	-3.779479	-0.628795
H	1.404048	-3.236063	-1.322841
H	-0.115385	-2.497331	-1.819266
H	1.550082	-0.634364	1.433059
H	5.551051	-2.146722	0.640953
H	5.753558	-0.751704	1.692625
H	6.838052	-0.349867	-0.486568
H	5.319924	-0.590682	-1.343138
H	5.517625	0.791935	-0.256408

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	1.336147
O1	C18	1.435265
O2	C17	1.214307
C3	C9	1.523853
C3	C4	1.531585
C3	H20	1.095897
C3	C8	1.538692
C4	H22	1.095228
C4	H21	1.095016
C4	C5	1.524667
C5	H23	1.092993
C5	H24	1.094645
C5	C6	1.524081
C6	C7	1.529405
C6	H25	1.097009
C6	H26	1.095641
C7	H27	1.096811
C7	C10	1.525195
C7	C11	1.524332
C8	H29	1.093074
C8	H28	1.095296
C8	C12	1.489206
C9	H32	1.091554
C9	H30	1.091563
C9	H31	1.091621
C10	H33	1.091640
C10	H35	1.090717
C10	H34	1.093533
C11	H38	1.093009
C11	H37	1.091595
C11	H36	1.091687
C12	H39	1.086462
C12	C13	1.337701
C13	H40	1.086716
C13	C14	1.459918
C14	C15	1.494776
C14	C16	1.351600
C15	H43	1.091465
C15	H41	1.091218
C15	H42	1.082257
C16	H44	1.084001
C16	C17	1.463261
C18	H46	1.088725
C18	H45	1.090781
C18	C19	1.511920
C19	H49	1.090022
C19	H47	1.090429
C19	H48	1.089374

Solvation input


CPCM Dielectric	-0.02026731Eh
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	-816.41464299	Eh
Nuclear Repulsion	1447.65392948	Eh
Electronic Energy	-2264.06857246	Eh
One Electron Energy	-3980.73400353	Eh
Two Electron Energy	1716.66543107	Eh
Potential Energy	-1628.87427380	Eh
Kinetic Energy	812.45963082	Eh
Virial Ratio	2.00486795
Dispersion correction	-0.020727258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.06349	14.99219	-1.07130
y	18.17239	-17.58808	0.58430
z	-3.40806	3.83894	0.43088
μ [Debye]			3.28940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41464299	Eh
Final Single Point Energy	-816.43537024
CPCM Dielectric	-0.02026731	Eh
Nuclear Repulsion	1447.65392948	Eh
Dispersion correction	-0.020727258	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License