Hydroprene_CONF25_water

Title:	Hydroprene_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350634
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_CONF25_water
O	3.438995	-0.865320	1.186480
O	3.201900	-1.558291	-0.927191
C	-4.175075	-0.207098	0.072637
C	-3.297876	0.950836	0.571143
C	-2.266169	1.463334	-0.431962
C	-1.238594	2.379221	0.220655
C	-0.189752	2.961738	-0.728121
C	-3.545808	-1.578338	0.392032
C	-5.568698	-0.145839	0.687170
C	0.633276	4.029670	-0.016487
C	0.730530	1.887595	-1.299047
C	-2.215326	-1.776463	-0.244247
C	-1.052075	-1.752717	0.415581
C	0.262732	-1.784535	-0.216907
C	0.317321	-2.082742	-1.681456
C	1.318696	-1.474450	0.567751
C	2.715901	-1.323572	0.161204
C	4.833137	-0.594194	0.983356
C	5.068296	0.732261	0.296962
H	-4.280375	-0.124727	-1.015694
H	-2.791098	0.639344	1.492305
H	-3.937151	1.790765	0.861323
H	-2.782958	2.002263	-1.233436
H	-1.760750	0.624016	-0.912340
H	-1.765813	3.203098	0.714842
H	-0.724167	1.828848	1.018705
H	-0.716746	3.440369	-1.562435
H	-4.228186	-2.360249	0.043784
H	-3.464159	-1.680910	1.478235
H	-5.519323	-0.194829	1.777566
H	-6.075896	0.783210	0.422417
H	-6.194323	-0.973359	0.347676
H	1.172318	3.604018	0.833844
H	0.002509	4.835442	0.363873
H	1.373239	4.476466	-0.683198
H	1.281649	1.383912	-0.500028
H	0.187114	1.124180	-1.857966
H	1.465773	2.322059	-1.979110
H	-2.221393	-1.886301	-1.324776
H	-1.064876	-1.616285	1.493425
H	-0.114310	-1.253272	-2.246812
H	-0.281708	-2.964148	-1.911832
H	1.321685	-2.250439	-2.048399
H	1.122229	-1.259369	1.611741
H	5.304182	-1.413280	0.437928
H	5.255544	-0.580357	1.986690
H	4.593008	1.549311	0.840153
H	6.140054	0.931172	0.271143
H	4.705150	0.740963	-0.729716

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	1.434713
O1	C17	1.335684
O2	C17	1.214863
C3	H20	1.096511
C3	C8	1.542170
C3	C9	1.524332
C3	C4	1.535838
C4	H21	1.096536
C4	H22	1.094695
C4	C5	1.527512
C5	H24	1.091176
C5	H23	1.095388
C5	C6	1.523374
C6	C7	1.529566
C6	H25	1.095880
C6	H26	1.097465
C7	C11	1.525339
C7	C10	1.524558
C7	H27	1.096763
C8	H29	1.094086
C8	H28	1.094669
C8	C12	1.488048
C9	H30	1.092612
C9	H32	1.091537
C9	H31	1.091089
C10	H33	1.093073
C10	H34	1.091700
C10	H35	1.091639
C11	H36	1.093554
C11	H37	1.091098
C11	H38	1.091708
C12	H39	1.086114
C12	C13	1.337569
C13	H40	1.086520
C13	C14	1.459373
C14	C15	1.495597
C14	C16	1.351629
C15	H43	1.082366
C15	H41	1.092682
C15	H42	1.090314
C16	H44	1.083870
C16	C17	1.462951
C18	C19	1.511926
C18	H45	1.090998
C18	H46	1.088714
C19	H47	1.090195
C19	H48	1.090366
C19	H49	1.089045

Solvation input


CPCM Dielectric	-0.02068334Eh
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	-816.41222625	Eh
Nuclear Repulsion	1504.07503598	Eh
Electronic Energy	-2320.48726223	Eh
One Electron Energy	-4093.69995244	Eh
Two Electron Energy	1773.21269022	Eh
Potential Energy	-1628.86928808	Eh
Kinetic Energy	812.45706183	Eh
Virial Ratio	2.00486815
Dispersion correction	-0.023693574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.03709	11.89598	-1.14111
y	15.83041	-15.39525	0.43517
z	-1.78920	2.27032	0.48112
μ [Debye]			3.33643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41222625	Eh
Final Single Point Energy	-816.43591982
CPCM Dielectric	-0.02068334	Eh
Nuclear Repulsion	1504.07503598	Eh
Dispersion correction	-0.023693574	Eh

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