Hydroprene_CONF295_water

Title:	Hydroprene_CONF295_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350618
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_CONF295_water
O	3.641268	-1.022574	-1.070538
O	3.376064	-1.379799	1.122394
C	-3.543653	-0.021403	-0.667947
C	-3.494262	0.915052	0.543975
C	-3.214494	2.380505	0.210214
C	-1.869190	2.638159	-0.473104
C	-0.639139	2.094229	0.258116
C	-3.363199	-1.493751	-0.256792
C	-4.832462	0.155300	-1.459725
C	0.619478	2.323919	-0.570556
C	-0.485406	2.696501	1.649279
C	-2.050291	-1.719119	0.430270
C	-0.878277	-1.649804	-0.210638
C	0.435512	-1.672122	0.424059
C	0.488011	-1.927952	1.895982
C	1.492633	-1.404291	-0.374820
C	2.899005	-1.280735	0.009879
C	5.054660	-0.836668	-0.912880
C	5.401352	0.561429	-0.454957
H	-2.704364	0.218874	-1.329403
H	-2.731813	0.569845	1.248606
H	-4.445003	0.842387	1.083209
H	-3.271189	2.960828	1.135305
H	-4.008648	2.776594	-0.429736
H	-1.887722	2.218442	-1.483769
H	-1.748451	3.719279	-0.607183
H	-0.757949	1.011778	0.372150
H	-3.427184	-2.114682	-1.154942
H	-4.185543	-1.796500	0.396151
H	-5.703297	-0.106608	-0.853795
H	-4.962756	1.185687	-1.794485
H	-4.845225	-0.478445	-2.348341
H	0.540310	1.856922	-1.554527
H	1.501643	1.906052	-0.079951
H	0.803459	3.390293	-0.725760
H	-1.342207	2.479652	2.289230
H	0.400415	2.303191	2.152033
H	-0.379635	3.783427	1.598081
H	-2.069146	-1.868366	1.504415
H	-0.882035	-1.487205	-1.285539
H	0.030385	-1.094976	2.434613
H	1.493868	-2.060122	2.273870
H	-0.089734	-2.818330	2.146796
H	1.294300	-1.235336	-1.426930
H	5.465513	-1.023283	-1.903796
H	5.464811	-1.589690	-0.238480
H	6.486079	0.672619	-0.447924
H	4.995667	1.312473	-1.133000
H	5.040415	0.770880	0.551215

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	1.434257
O1	C17	1.336002
O2	C17	1.214532
C3	C8	1.539292
C3	C9	1.522880
C3	H20	1.095291
C3	C4	1.532365
C4	H21	1.094075
C4	C5	1.528797
C4	H22	1.095428
C5	H23	1.093518
C5	H24	1.094122
C5	C6	1.530736
C6	C7	1.530872
C6	H25	1.094509
C6	H26	1.096073
C7	C11	1.523713
C7	C10	1.524327
C7	H27	1.094906
C8	H29	1.092813
C8	C12	1.498857
C8	H28	1.093765
C9	H30	1.092749
C9	H32	1.091528
C9	H31	1.091209
C10	H35	1.093202
C10	H33	1.092041
C10	H34	1.092484
C11	H37	1.091849
C11	H38	1.093260
C11	H36	1.091178
C12	H39	1.084628
C12	C13	1.337604
C13	H40	1.087136
C13	C14	1.459239
C14	C15	1.494912
C14	C16	1.351831
C15	H42	1.082597
C15	H41	1.092426
C15	H43	1.090628
C16	C17	1.463264
C16	H44	1.083890
C18	C19	1.511477
C18	H45	1.088825
C18	H46	1.090908
C19	H47	1.090434
C19	H48	1.090133
C19	H49	1.089278

Solvation input


CPCM Dielectric	-0.02015672Eh
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	-816.41046140	Eh
Nuclear Repulsion	1514.03214982	Eh
Electronic Energy	-2330.44261122	Eh
One Electron Energy	-4113.49073002	Eh
Two Electron Energy	1783.04811880	Eh
Potential Energy	-1628.85945089	Eh
Kinetic Energy	812.44898949	Eh
Virial Ratio	2.00487596
Dispersion correction	-0.024505720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.87620	13.84474	-1.03146
y	15.35399	-15.14946	0.20453
z	0.18452	-0.86378	-0.67926
μ [Debye]			3.18196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4104614	Eh
Final Single Point Energy	-816.43496712
CPCM Dielectric	-0.02015672	Eh
Nuclear Repulsion	1514.03214982	Eh
Dispersion correction	-0.024505720	Eh

Report data

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