Hydroprene_CONF326_water

Title:	Hydroprene_CONF326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350607
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_CONF326_water
O	3.951610	-0.625926	0.512183
O	3.425659	-2.232569	-0.951461
C	-4.048266	-0.423565	-0.140948
C	-3.306030	0.603597	-1.000458
C	-2.639153	1.743840	-0.237613
C	-1.780745	2.610140	-1.153322
C	-0.950902	3.691534	-0.454915
C	-3.128696	-1.101768	0.890290
C	-5.261975	0.174159	0.558972
C	-1.821591	4.701868	0.283400
C	0.102709	3.096800	0.475368
C	-1.892122	-1.657222	0.273324
C	-0.655892	-1.245788	0.576641
C	0.572673	-1.724477	-0.049519
C	0.442616	-2.791046	-1.088526
C	1.724003	-1.142456	0.354314
C	3.081335	-1.420671	-0.116641
C	5.349079	-0.764050	0.218057
C	5.981167	-1.916141	0.965844
H	-4.405719	-1.205630	-0.820364
H	-4.008079	1.019946	-1.730608
H	-2.543086	0.084130	-1.590125
H	-2.016336	1.335573	0.562378
H	-3.399143	2.357550	0.253939
H	-1.098093	1.959232	-1.710868
H	-2.423730	3.084068	-1.902996
H	-0.418484	4.232798	-1.244958
H	-3.691886	-1.913175	1.363399
H	-2.867143	-0.398408	1.684957
H	-5.940118	0.641849	-0.157243
H	-5.826190	-0.591778	1.094333
H	-4.973295	0.934855	1.286667
H	-2.582459	5.129719	-0.372820
H	-1.222142	5.527123	0.672413
H	-2.336073	4.248460	1.133115
H	0.721461	2.358240	-0.039831
H	0.768127	3.871901	0.860204
H	-0.346929	2.601734	1.338536
H	-2.041178	-2.419176	-0.486708
H	-0.536789	-0.476300	1.334776
H	1.392604	-3.132877	-1.477839
H	-0.155291	-2.424097	-1.925013
H	-0.088738	-3.651733	-0.679838
H	1.656452	-0.373702	1.115784
H	5.788998	0.179908	0.535556
H	5.504241	-0.854811	-0.857944
H	5.845982	-1.812582	2.042510
H	5.581954	-2.881521	0.657478
H	7.052990	-1.922117	0.765493

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	1.434750
O1	C17	1.335821
O2	C17	1.214357
C3	C4	1.531252
C3	H20	1.095903
C3	C9	1.523237
C3	C8	1.539162
C4	H22	1.095279
C4	C5	1.525389
C4	H21	1.095143
C5	H23	1.092963
C5	H24	1.093548
C5	C6	1.525078
C6	C7	1.531609
C6	H26	1.095467
C6	H25	1.095697
C7	H27	1.095721
C7	C11	1.526182
C7	C10	1.524462
C8	C12	1.489393
C8	H28	1.095170
C8	H29	1.092987
C9	H32	1.091574
C9	H31	1.091609
C9	H30	1.091593
C10	H34	1.091657
C10	H35	1.091919
C10	H33	1.092063
C11	H36	1.092591
C11	H37	1.091632
C11	H38	1.091936
C12	H39	1.086481
C12	C13	1.337738
C13	C14	1.459655
C13	H40	1.086769
C14	C16	1.351810
C14	C15	1.494664
C15	H41	1.082077
C15	H42	1.091721
C15	H43	1.090938
C16	H44	1.084151
C16	C17	1.463404
C18	H46	1.090913
C18	H45	1.088757
C18	C19	1.511964
C19	H47	1.090050
C19	H49	1.090404
C19	H48	1.089229

Solvation input


CPCM Dielectric	-0.02021214Eh
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	-816.41297449	Eh
Nuclear Repulsion	1457.47057217	Eh
Electronic Energy	-2273.88354666	Eh
One Electron Energy	-4000.38916617	Eh
Two Electron Energy	1726.50561950	Eh
Potential Energy	-1628.87608531	Eh
Kinetic Energy	812.46311082	Eh
Virial Ratio	2.00486159
Dispersion correction	-0.021628184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.39086	16.41623	-0.97464
y	14.59859	-14.10965	0.48894
z	1.70407	-1.18362	0.52045
μ [Debye]			3.07111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41297449	Eh
Final Single Point Energy	-816.43460268
CPCM Dielectric	-0.02021214	Eh
Nuclear Repulsion	1457.47057217	Eh
Dispersion correction	-0.021628184	Eh

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