Hydroprene_CONF208_gas

Title:	Hydroprene_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351080
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_CONF208_gas
O	4.838560	-2.886195	1.374194
O	3.919648	-3.888842	-0.395826
C	-2.461164	0.501610	0.258926
C	-3.361403	1.716781	0.489027
C	-3.616125	2.584060	-0.738710
C	-4.617834	3.698322	-0.457788
C	-5.019010	4.535066	-1.673759
C	-1.023532	0.915795	-0.090999
C	-2.479420	-0.411630	1.479622
C	-6.130992	5.508907	-1.298977
C	-3.837163	5.286672	-2.278351
C	-0.161787	-0.241210	-0.469658
C	0.950296	-0.607095	0.172310
C	1.802120	-1.741373	-0.178316
C	1.389566	-2.583176	-1.345765
C	2.896263	-1.944662	0.581877
C	3.896833	-3.012121	0.431133
C	5.884354	-3.855539	1.380678
C	6.826954	-3.512005	2.510154
H	-2.867014	-0.058880	-0.593384
H	-2.937023	2.331424	1.291817
H	-4.325764	1.361268	0.867299
H	-3.992769	1.955297	-1.553603
H	-2.677280	3.014533	-1.096143
H	-5.521786	3.253866	-0.027032
H	-4.215183	4.362839	0.316275
H	-5.411994	3.851123	-2.435992
H	-0.584482	1.453273	0.755835
H	-1.043526	1.619047	-0.929744
H	-2.091156	0.106746	2.359649
H	-3.494503	-0.736718	1.711547
H	-1.870593	-1.303435	1.331757
H	-7.001681	4.987843	-0.897638
H	-6.462096	6.089816	-2.161071
H	-5.791589	6.215759	-0.538136
H	-4.152398	5.896093	-3.126607
H	-3.384527	5.957151	-1.543585
H	-3.057124	4.615195	-2.637662
H	-0.497412	-0.811889	-1.331177
H	1.263262	-0.023975	1.033970
H	1.350090	-1.974290	-2.250965
H	0.385030	-2.979151	-1.185340
H	2.061913	-3.412980	-1.521260
H	3.081148	-1.260520	1.401833
H	6.406912	-3.851130	0.420913
H	5.465260	-4.856357	1.512689
H	6.321915	-3.535911	3.475420
H	7.640119	-4.237041	2.540733
H	7.266305	-2.523607	2.378126

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	1.425958
O1	C17	1.338683
O2	C17	1.205413
C3	C4	1.529712
C3	H20	1.097860
C3	C9	1.524611
C3	C8	1.536484
C4	H21	1.096520
C4	H22	1.095204
C4	C5	1.524596
C5	C6	1.524440
C5	H23	1.096017
C5	H24	1.092930
C6	C7	1.529597
C6	H26	1.096761
C6	H25	1.095546
C7	C10	1.524904
C7	H27	1.096911
C7	C11	1.525518
C8	H28	1.094886
C8	C12	1.491525
C8	H29	1.094740
C9	H32	1.089886
C9	H30	1.092662
C9	H31	1.090809
C10	H35	1.092572
C10	H33	1.091183
C10	H34	1.091005
C11	H36	1.091011
C11	H38	1.090159
C11	H37	1.092841
C12	H39	1.086524
C12	C13	1.335187
C13	H40	1.086478
C13	C14	1.461208
C14	C16	1.347727
C14	C15	1.497254
C15	H42	1.091616
C15	H43	1.082323
C15	H41	1.091644
C16	H44	1.083771
C16	C17	1.470827
C18	H46	1.093025
C18	C19	1.510704
C18	H45	1.092811
C19	H49	1.089675
C19	H47	1.089667
C19	H48	1.089885

Total SCF energy

	Value	Units
Total Energy	-816.41491374	Eh
Nuclear Repulsion	1344.59913648	Eh
Electronic Energy	-2161.01405022	Eh
One Electron Energy	-3774.14429852	Eh
Two Electron Energy	1613.13024829	Eh
Potential Energy	-1628.89140656	Eh
Kinetic Energy	812.47649282	Eh
Virial Ratio	2.00484743
Dispersion correction	-0.018253309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.24029	27.82223	-0.41805
y	23.88634	-23.28379	0.60255
z	-2.10227	2.39345	0.29118
μ [Debye]			2.00564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41491374	Eh
Final Single Point Energy	-816.43316705
Nuclear Repulsion	1344.59913648	Eh
Dispersion correction	-0.018253309	Eh

Report data

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