Hydroprene_CONF142_water

Title:	Hydroprene_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350674
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_CONF142_water
O	3.388608	-0.495919	0.953230
O	3.133538	-1.380124	-1.080724
C	-4.200498	-0.195890	0.222186
C	-3.267282	0.951187	0.633833
C	-2.323091	1.441972	-0.466059
C	-1.094520	2.141339	0.102333
C	-0.168433	2.791581	-0.926542
C	-3.556682	-1.571544	0.493979
C	-5.531154	-0.120198	0.960750
C	0.990520	3.486936	-0.221901
C	0.364471	1.792927	-1.948215
C	-2.250672	-1.756768	-0.195411
C	-1.064561	-1.684402	0.418682
C	0.226292	-1.685154	-0.261716
C	0.241468	-2.036128	-1.715223
C	1.293601	-1.292130	0.468800
C	2.664618	-1.088577	0.001587
C	4.764994	-0.204971	0.670882
C	5.339974	0.508846	1.867448
H	-4.402608	-0.117099	-0.852404
H	-2.682607	0.631347	1.504379
H	-3.862756	1.800434	0.982210
H	-2.866280	2.122340	-1.130700
H	-2.009034	0.604459	-1.091911
H	-1.419539	2.909552	0.812964
H	-0.518427	1.415057	0.690313
H	-0.745688	3.552281	-1.465909
H	-4.253005	-2.350179	0.167843
H	-3.428209	-1.683794	1.574821
H	-5.381721	-0.160243	2.042420
H	-6.055454	0.809844	0.735641
H	-6.190278	-0.946604	0.688554
H	0.637657	4.227424	0.498673
H	1.640830	4.001451	-0.931778
H	1.604910	2.764069	0.321708
H	1.034179	2.280995	-2.659053
H	0.933112	0.997381	-1.459062
H	-0.432719	1.324230	-2.526513
H	-2.294956	-1.891165	-1.272211
H	-1.041750	-1.523079	1.492892
H	-0.323463	-2.952051	-1.890466
H	1.239055	-2.170199	-2.113554
H	-0.248782	-1.249439	-2.293430
H	1.124808	-1.039457	1.509393
H	4.837074	0.418814	-0.221720
H	5.305134	-1.133779	0.477283
H	5.291979	-0.104943	2.766455
H	6.388280	0.735536	1.675895
H	4.826023	1.450292	2.060067

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	1.434855
O1	C17	1.334552
O2	C17	1.215024
C3	C8	1.542982
C3	H20	1.096266
C3	C9	1.523762
C3	C4	1.534969
C4	H21	1.096354
C4	H22	1.094156
C4	C5	1.530402
C5	H24	1.091673
C5	C6	1.523670
C5	H23	1.095309
C6	H25	1.095803
C6	H26	1.097766
C6	C7	1.529391
C7	C10	1.524208
C7	C11	1.524832
C7	H27	1.096724
C8	H29	1.094223
C8	H28	1.094305
C8	C12	1.488364
C9	H30	1.092677
C9	H32	1.091550
C9	H31	1.091120
C10	H33	1.091816
C10	H35	1.093400
C10	H34	1.091583
C11	H37	1.093397
C11	H36	1.091792
C11	H38	1.090696
C12	H39	1.086058
C12	C13	1.337612
C13	H40	1.086496
C13	C14	1.459193
C14	C16	1.351766
C14	C15	1.495358
C15	H41	1.090308
C15	H42	1.082507
C15	H43	1.092496
C16	H44	1.084052
C16	C17	1.462672
C18	H45	1.091349
C18	H46	1.091749
C18	C19	1.507285
C19	H49	1.089756
C19	H48	1.089507
C19	H47	1.089612

Solvation input


CPCM Dielectric	-0.02077449Eh
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	-816.41259046	Eh
Nuclear Repulsion	1511.12238145	Eh
Electronic Energy	-2327.53497191	Eh
One Electron Energy	-4107.70333315	Eh
Two Electron Energy	1780.16836124	Eh
Potential Energy	-1628.87382246	Eh
Kinetic Energy	812.46123199	Eh
Virial Ratio	2.00486344
Dispersion correction	-0.024060305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.37720	11.23195	-1.14525
y	13.51147	-13.08001	0.43145
z	0.15710	0.42525	0.58235
μ [Debye]			3.44494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41259046	Eh
Final Single Point Energy	-816.43665077
CPCM Dielectric	-0.02077449	Eh
Nuclear Repulsion	1511.12238145	Eh
Dispersion correction	-0.024060305	Eh

Report data

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