Hydroprene_CONF29_water

Title:	Hydroprene_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350621
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_CONF29_water
O	3.498016	-0.525034	1.181281
O	3.230784	-1.015933	-0.984841
C	-4.213214	-0.323298	0.159997
C	-3.398559	0.900047	0.602687
C	-2.470526	1.473624	-0.467557
C	-1.377104	2.348527	0.129501
C	-0.474387	3.051580	-0.884323
C	-3.461414	-1.636551	0.456922
C	-5.573805	-0.361480	0.844635
C	0.508061	3.971227	-0.168166
C	0.278105	2.066112	-1.772381
C	-2.132602	-1.718827	-0.209812
C	-0.963917	-1.586895	0.427852
C	0.339624	-1.514092	-0.224873
C	0.394959	-1.798060	-1.691833
C	1.383269	-1.143734	0.550948
C	2.765309	-0.910963	0.132732
C	4.894367	-0.256840	0.990543
C	5.724737	-1.518726	1.026847
H	-4.379942	-0.261063	-0.921985
H	-2.813543	0.631365	1.490735
H	-4.077104	1.692950	0.932231
H	-3.062768	2.052340	-1.184784
H	-2.018735	0.663253	-1.043014
H	-1.838496	3.105748	0.773985
H	-0.754222	1.732060	0.790915
H	-1.110443	3.670701	-1.528670
H	-4.082782	-2.474731	0.125819
H	-3.342085	-1.731084	1.540531
H	-5.466636	-0.393863	1.931652
H	-6.163172	0.523545	0.599326
H	-6.151539	-1.237746	0.544347
H	-0.008396	4.708453	0.449964
H	1.136341	4.516259	-0.875270
H	1.171275	3.400607	0.487259
H	0.926466	2.590044	-2.477733
H	0.912455	1.403662	-1.175668
H	-0.394753	1.438983	-2.358830
H	-2.148790	-1.837596	-1.289247
H	-0.971624	-1.447867	1.505411
H	1.404021	-1.880426	-2.075509
H	-0.112422	-1.004841	-2.246221
H	-0.133174	-2.725172	-1.917757
H	1.188363	-0.968493	1.602642
H	5.163129	0.399084	1.817753
H	5.054232	0.297829	0.064688
H	6.780092	-1.251793	0.959276
H	5.579707	-2.062391	1.960730
H	5.499151	-2.188367	0.197233

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	1.434610
O2	C17	1.215177
C3	C8	1.542077
C3	H20	1.096520
C3	C9	1.523612
C3	C4	1.534995
C4	H21	1.096842
C4	H22	1.094403
C4	C5	1.528286
C5	C6	1.522335
C5	H24	1.091772
C5	H23	1.095480
C6	H25	1.096187
C6	H26	1.097944
C6	C7	1.528732
C7	H27	1.096841
C7	C10	1.524413
C7	C11	1.525136
C8	H29	1.094251
C8	H28	1.094657
C8	C12	1.488974
C9	H31	1.091237
C9	H30	1.092767
C9	H32	1.091692
C10	H34	1.091692
C10	H33	1.091932
C10	H35	1.093180
C11	H38	1.090849
C11	H37	1.094215
C11	H36	1.091970
C12	H39	1.086070
C12	C13	1.337851
C13	H40	1.086518
C13	C14	1.459647
C14	C15	1.495216
C14	C16	1.352131
C15	H41	1.082681
C15	H43	1.090643
C15	H42	1.092693
C16	C17	1.462574
C16	H44	1.083863
C18	H46	1.091065
C18	H45	1.089379
C18	C19	1.511022
C19	H49	1.089756
C19	H48	1.090295
C19	H47	1.090685

Solvation input


CPCM Dielectric	-0.02044045Eh
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	-816.41237729	Eh
Nuclear Repulsion	1496.87525776	Eh
Electronic Energy	-2313.28763505	Eh
One Electron Energy	-4079.34139887	Eh
Two Electron Energy	1766.05376382	Eh
Potential Energy	-1628.86302437	Eh
Kinetic Energy	812.45064708	Eh
Virial Ratio	2.00487627
Dispersion correction	-0.023430430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.22796	12.10443	-1.12353
y	10.70926	-10.61182	0.09744
z	-1.30501	1.87472	0.56972
μ [Debye]			3.21152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41237729	Eh
Final Single Point Energy	-816.43580772
CPCM Dielectric	-0.02044045	Eh
Nuclear Repulsion	1496.87525776	Eh
Dispersion correction	-0.023430430	Eh

Report data

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