Hydroprene_CONF203_water

Title:	Hydroprene_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350655
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_CONF203_water
O	4.386316	-3.682844	-0.289428
O	4.546976	-2.348821	1.500051
C	-2.350130	0.742056	-0.281204
C	-3.833472	0.836530	-0.645351
C	-4.306349	2.205696	-1.125489
C	-4.103084	3.315654	-0.100728
C	-4.746438	4.651964	-0.473552
C	-2.037325	-0.676135	0.222522
C	-1.449770	1.118896	-1.450842
C	-4.632288	5.637139	0.683776
C	-4.136123	5.247451	-1.737386
C	-0.676032	-0.787582	0.816599
C	0.293761	-1.578561	0.345059
C	1.641112	-1.686525	0.899144
C	1.958055	-0.861499	2.105075
C	2.490070	-2.523211	0.261918
C	3.888668	-2.806389	0.587744
C	5.762628	-4.071802	-0.176816
C	6.692341	-3.068706	-0.820459
H	-2.148752	1.434141	0.544628
H	-4.425974	0.546246	0.229125
H	-4.050923	0.092652	-1.419959
H	-5.372716	2.135765	-1.364081
H	-3.809330	2.460915	-2.065111
H	-4.513120	2.983830	0.860073
H	-3.032714	3.480321	0.069024
H	-5.811889	4.472033	-0.661568
H	-2.157379	-1.393072	-0.595361
H	-2.774889	-0.939088	0.988893
H	-0.393654	1.023000	-1.194138
H	-1.639281	0.473708	-2.312762
H	-1.608147	2.149936	-1.769765
H	-5.094281	5.244337	1.591562
H	-5.118517	6.586470	0.451108
H	-3.585590	5.852024	0.913720
H	-4.269187	4.602335	-2.606714
H	-4.589846	6.210845	-1.977854
H	-3.062805	5.412130	-1.609975
H	-0.490492	-0.158112	1.682400
H	0.083306	-2.195386	-0.524281
H	1.805421	0.196687	1.886076
H	2.972007	-0.990056	2.460602
H	1.277001	-1.112491	2.919943
H	2.112385	-3.054690	-0.603993
H	5.819712	-5.027808	-0.694771
H	6.025787	-4.245827	0.867336
H	7.711790	-3.453496	-0.781045
H	6.438620	-2.909134	-1.868528
H	6.681823	-2.106139	-0.310384

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	1.336135
O1	C18	1.434644
O2	C17	1.214513
C3	H20	1.096145
C3	C8	1.537157
C3	C4	1.530305
C3	C9	1.523388
C4	H22	1.095745
C4	C5	1.526028
C4	H21	1.095460
C5	C6	1.524290
C5	H23	1.094968
C5	H24	1.093185
C6	C7	1.529257
C6	H26	1.096186
C6	H25	1.096073
C7	C10	1.524142
C7	H27	1.096773
C7	C11	1.524587
C8	H29	1.095659
C8	H28	1.094232
C8	C12	1.489452
C9	H31	1.093201
C9	H32	1.090797
C9	H30	1.091088
C10	H35	1.092990
C10	H34	1.091688
C10	H33	1.091699
C11	H36	1.090693
C11	H38	1.093327
C11	H37	1.091704
C12	C13	1.337347
C12	H39	1.086402
C13	C14	1.460829
C13	H40	1.086516
C14	C15	1.495122
C14	C16	1.351603
C15	H41	1.091336
C15	H42	1.082139
C15	H43	1.091257
C16	C17	1.463704
C16	H44	1.083936
C18	H46	1.090775
C18	H45	1.088799
C18	C19	1.511570
C19	H49	1.089414
C19	H48	1.090085
C19	H47	1.090364

Solvation input


CPCM Dielectric	-0.02014789Eh
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	-816.41524381	Eh
Nuclear Repulsion	1364.74102865	Eh
Electronic Energy	-2181.15627246	Eh
One Electron Energy	-3814.78271420	Eh
Two Electron Energy	1633.62644174	Eh
Potential Energy	-1628.87056114	Eh
Kinetic Energy	812.45531733	Eh
Virial Ratio	2.00487402
Dispersion correction	-0.019231924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.32982	24.18064	-1.14918
y	25.97690	-25.85900	0.11790
z	-6.63433	6.02024	-0.61409
μ [Debye]			3.32541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41524381	Eh
Final Single Point Energy	-816.43447574
CPCM Dielectric	-0.02014789	Eh
Nuclear Repulsion	1364.74102865	Eh
Dispersion correction	-0.019231924	Eh

Report data

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