Hydroprene_CONF130_water

Title:	Hydroprene_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350683
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_CONF130_water
O	4.034182	-0.759286	0.746809
O	3.517748	-2.329118	-0.759904
C	-4.024624	-0.533468	-0.087756
C	-3.357811	0.535476	-0.959116
C	-2.784701	1.732936	-0.209835
C	-2.102314	2.722496	-1.147042
C	-1.537586	3.968395	-0.462377
C	-3.063806	-1.137973	0.948692
C	-5.279162	-0.015383	0.605653
C	-0.431649	3.627136	0.530947
C	-1.026909	4.960180	-1.501299
C	-1.818836	-1.678992	0.336369
C	-0.586957	-1.259831	0.646347
C	0.649527	-1.756546	0.049916
C	0.530041	-2.813962	-0.999898
C	1.800564	-1.208224	0.498296
C	3.165988	-1.520336	0.074835
C	5.437151	-0.927837	0.497220
C	6.016117	-2.108498	1.243607
H	-4.327142	-1.344827	-0.759651
H	-4.089459	0.888015	-1.693864
H	-2.555289	0.069863	-1.541362
H	-2.068952	1.387308	0.540731
H	-3.577336	2.248962	0.341452
H	-1.291945	2.214950	-1.684849
H	-2.820780	3.036450	-1.912287
H	-2.354687	4.447954	0.090144
H	-3.588712	-1.952220	1.460413
H	-2.815725	-0.398591	1.714568
H	-5.047294	0.763038	1.334710
H	-5.983247	0.405616	-0.114433
H	-5.793693	-0.817025	1.138683
H	0.392348	3.108330	0.033674
H	-0.782934	2.985677	1.340084
H	-0.021980	4.528797	0.990168
H	-1.812630	5.246915	-2.202744
H	-0.653865	5.873246	-1.033731
H	-0.207033	4.530671	-2.082642
H	-1.957607	-2.449939	-0.416706
H	-0.476860	-0.483850	1.399124
H	0.009632	-3.685250	-0.598823
H	1.484222	-3.140589	-1.392826
H	-0.073350	-2.446763	-1.832050
H	1.726524	-0.445039	1.264552
H	5.889148	-0.001100	0.846828
H	5.626545	-1.002945	-0.574586
H	7.094583	-2.133262	1.084310
H	5.841729	-2.023945	2.316263
H	5.609249	-3.058532	0.899849

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	1.434931
O1	C17	1.335854
O2	C17	1.214353
C3	C4	1.531845
C3	H20	1.096022
C3	C9	1.524170
C3	C8	1.537147
C4	H22	1.095375
C4	C5	1.524397
C4	H21	1.095193
C5	C6	1.524217
C5	H24	1.094747
C5	H23	1.093208
C6	C7	1.529689
C6	H26	1.095610
C6	H25	1.097058
C7	H27	1.096773
C7	C11	1.524397
C7	C10	1.525204
C8	C12	1.489158
C8	H28	1.095620
C8	H29	1.093067
C9	H30	1.091433
C9	H32	1.091555
C9	H31	1.091558
C10	H34	1.090676
C10	H35	1.091652
C10	H33	1.093349
C11	H36	1.091604
C11	H37	1.091545
C11	H38	1.092993
C12	H39	1.086618
C12	C13	1.337650
C13	C14	1.459914
C13	H40	1.086711
C14	C16	1.351513
C14	C15	1.494829
C15	H43	1.091509
C15	H41	1.091251
C15	H42	1.082377
C16	H44	1.084012
C16	C17	1.463255
C18	H46	1.090999
C18	H45	1.088746
C18	C19	1.512037
C19	H48	1.090024
C19	H47	1.090448
C19	H49	1.089163

Solvation input


CPCM Dielectric	-0.02023853Eh
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	-816.41499015	Eh
Nuclear Repulsion	1433.88031977	Eh
Electronic Energy	-2250.29530992	Eh
One Electron Energy	-3953.19704977	Eh
Two Electron Energy	1702.90173985	Eh
Potential Energy	-1628.87399986	Eh
Kinetic Energy	812.45900972	Eh
Virial Ratio	2.00486914
Dispersion correction	-0.020323492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.46647	16.42058	-1.04589
y	15.49342	-15.03440	0.45902
z	-0.92904	1.52205	0.59302
μ [Debye]			3.27118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41499015	Eh
Final Single Point Energy	-816.43531364
CPCM Dielectric	-0.02023853	Eh
Nuclear Repulsion	1433.88031977	Eh
Dispersion correction	-0.020323492	Eh

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