Hydroprene_CONF771_water

Title:	Hydroprene_CONF771_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350518
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_CONF771_water
O	4.248957	-3.173999	-0.048413
O	4.155194	-1.457837	1.383059
C	-3.238867	-0.065281	-0.572670
C	-3.713804	0.908667	0.511527
C	-3.911731	2.347396	0.037989
C	-2.596319	3.081016	-0.202569
C	-2.743434	4.561348	-0.557129
C	-2.618853	-1.331282	0.044315
C	-4.386136	-0.451122	-1.499131
C	-1.379423	5.241872	-0.563767
C	-3.441523	4.763206	-1.897464
C	-1.268897	-1.083826	0.626179
C	-0.161555	-1.732372	0.248100
C	1.180760	-1.482509	0.768369
C	1.334471	-0.388931	1.776329
C	2.171512	-2.264803	0.285100
C	3.595922	-2.219607	0.620379
C	5.668458	-3.291523	0.123282
C	6.432448	-2.319987	-0.747091
H	-2.464476	0.421080	-1.176196
H	-3.006867	0.922804	1.347382
H	-4.652225	0.523867	0.925166
H	-4.480402	2.892494	0.798030
H	-4.530081	2.361771	-0.864217
H	-1.986778	2.997051	0.704321
H	-2.024551	2.585761	-0.995907
H	-3.354216	5.034982	0.221103
H	-2.550659	-2.118955	-0.710588
H	-3.294024	-1.702435	0.825191
H	-5.156404	-1.003538	-0.955222
H	-4.861077	0.425099	-1.942942
H	-4.040308	-1.084061	-2.318052
H	-1.464131	6.307793	-0.783387
H	-0.725079	4.801769	-1.320542
H	-0.878543	5.142984	0.401205
H	-2.882372	4.280094	-2.703185
H	-4.451743	4.352337	-1.904986
H	-3.522113	5.823501	-2.144493
H	-1.203778	-0.310898	1.385841
H	-0.243165	-2.507780	-0.508670
H	0.734568	-0.608718	2.661196
H	0.957359	0.550701	1.368997
H	2.357676	-0.235113	2.092890
H	1.900958	-3.022365	-0.441315
H	5.894337	-4.317005	-0.165009
H	5.935588	-3.176831	1.174693
H	6.178547	-2.446362	-1.799607
H	6.251989	-1.282453	-0.468344
H	7.500491	-2.510844	-0.638188

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	1.335890
O1	C18	1.434669
O2	C17	1.214397
C3	C8	1.538781
C3	C4	1.532848
C3	H20	1.095661
C3	C9	1.524280
C4	C5	1.527532
C4	H22	1.095355
C4	H21	1.094812
C5	H24	1.093864
C5	H23	1.094614
C5	C6	1.525246
C6	C7	1.529293
C6	H25	1.095920
C6	H26	1.096167
C7	H27	1.096827
C7	C11	1.524655
C7	C10	1.524363
C8	H29	1.096986
C8	H28	1.093141
C8	C12	1.490698
C9	H32	1.091256
C9	H31	1.091009
C9	H30	1.092846
C10	H33	1.091602
C10	H35	1.091710
C10	H34	1.092962
C11	H36	1.093267
C11	H38	1.091670
C11	H37	1.090603
C12	H39	1.085700
C12	C13	1.337820
C13	C14	1.461137
C13	H40	1.086563
C14	C15	1.495167
C14	C16	1.351711
C15	H42	1.091348
C15	H43	1.082044
C15	H41	1.091412
C16	C17	1.464035
C16	H44	1.083872
C18	H46	1.090861
C18	H45	1.088920
C18	C19	1.511659
C19	H47	1.090058
C19	H49	1.090414
C19	H48	1.089377

Solvation input


CPCM Dielectric	-0.02048755Eh
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	-816.41338522	Eh
Nuclear Repulsion	1388.88337733	Eh
Electronic Energy	-2205.29676255	Eh
One Electron Energy	-3863.06412888	Eh
Two Electron Energy	1657.76736633	Eh
Potential Energy	-1628.86145671	Eh
Kinetic Energy	812.44807149	Eh
Virial Ratio	2.00488070
Dispersion correction	-0.019160929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.57447	21.46535	-1.10911
y	21.54839	-21.75829	-0.20990
z	-7.56885	7.05606	-0.51280
μ [Debye]			3.15137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41338522	Eh
Final Single Point Energy	-816.43254615
CPCM Dielectric	-0.02048755	Eh
Nuclear Repulsion	1388.88337733	Eh
Dispersion correction	-0.019160929	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License