Hydroprene_CONF45_water

Title:	Hydroprene_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350570
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_CONF45_water
O	3.800962	-0.471300	0.877257
O	3.425398	-1.497311	-1.075312
C	-4.183649	-0.434360	-0.168004
C	-3.504850	0.820007	-0.724581
C	-3.070072	1.858013	0.307936
C	-2.136485	2.913021	-0.286556
C	-0.681998	2.460851	-0.456976
C	-3.241825	-1.280305	0.706344
C	-5.461189	-0.113641	0.597505
C	0.068963	3.405371	-1.387695
C	0.035653	2.370288	0.885391
C	-1.960343	-1.595557	0.015631
C	-0.757116	-1.244225	0.481724
C	0.514650	-1.449991	-0.204514
C	0.476657	-2.095844	-1.551654
C	1.619198	-1.006370	0.435774
C	3.005053	-1.042623	-0.030690
C	5.211439	-0.405569	0.620697
C	5.919473	-1.692671	0.977349
H	-4.458358	-1.050645	-1.031732
H	-4.189765	1.299984	-1.431144
H	-2.639372	0.512022	-1.319778
H	-2.583179	1.374316	1.160251
H	-3.955338	2.351722	0.716948
H	-2.535615	3.224334	-1.258404
H	-2.143728	3.811646	0.339902
H	-0.676265	1.464811	-0.915278
H	-3.759567	-2.212822	0.955727
H	-3.040440	-0.771712	1.652913
H	-5.256675	0.461062	1.502897
H	-6.153595	0.468250	-0.013645
H	-5.977676	-1.025887	0.901520
H	-0.382299	3.432498	-2.381070
H	1.111383	3.103618	-1.507047
H	0.065958	4.425903	-0.996535
H	0.093495	3.354340	1.357874
H	-0.468282	1.700697	1.583760
H	1.057227	2.004707	0.765458
H	-2.046659	-2.107270	-0.939193
H	-0.703859	-0.731165	1.438081
H	-0.117968	-1.489586	-2.237515
H	-0.014330	-3.068343	-1.489935
H	1.456841	-2.238547	-1.988075
H	1.481163	-0.553048	1.410429
H	5.565228	0.408493	1.251372
H	5.396738	-0.124409	-0.416898
H	6.993338	-1.551773	0.851352
H	5.741397	-1.968299	2.016815
H	5.617513	-2.523498	0.341050

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	1.435127
O1	C17	1.335758
O2	C17	1.214358
C3	C8	1.538551
C3	C9	1.523474
C3	H20	1.096038
C3	C4	1.531007
C4	H22	1.094608
C4	H21	1.094860
C4	C5	1.527279
C5	H23	1.094289
C5	H24	1.093039
C5	C6	1.529067
C6	C7	1.532656
C6	H26	1.095458
C6	H25	1.095769
C7	H27	1.096435
C7	C10	1.523909
C7	C11	1.524852
C8	H28	1.095371
C8	H29	1.093259
C8	C12	1.489518
C9	H31	1.091571
C9	H30	1.091716
C9	H32	1.091502
C10	H34	1.091760
C10	H35	1.092932
C10	H33	1.091406
C11	H37	1.090881
C11	H38	1.091626
C11	H36	1.093135
C12	H39	1.086733
C12	C13	1.337323
C13	H40	1.086594
C13	C14	1.459675
C14	C15	1.494442
C14	C16	1.351590
C15	H41	1.091574
C15	H42	1.091161
C15	H43	1.082399
C16	H44	1.083747
C16	C17	1.462702
C18	H45	1.088859
C18	H46	1.090867
C18	C19	1.511669
C19	H48	1.090033
C19	H47	1.090373
C19	H49	1.089188

Solvation input


CPCM Dielectric	-0.02031696Eh
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	-816.41330028	Eh
Nuclear Repulsion	1492.16930686	Eh
Electronic Energy	-2308.58260715	Eh
One Electron Energy	-4069.79973246	Eh
Two Electron Energy	1761.21712532	Eh
Potential Energy	-1628.87517580	Eh
Kinetic Energy	812.46187552	Eh
Virial Ratio	2.00486352
Dispersion correction	-0.023625788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.51200	14.45674	-1.05527
y	11.40251	-11.21013	0.19238
z	0.32186	0.29016	0.61201
μ [Debye]			3.13905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41330028	Eh
Final Single Point Energy	-816.43692607
CPCM Dielectric	-0.02031696	Eh
Nuclear Repulsion	1492.16930686	Eh
Dispersion correction	-0.023625788	Eh

Report data

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