Hydroprene_CONF465_gas

Title:	Hydroprene_CONF465_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350996
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_CONF465_gas
O	4.066873	-1.536259	-0.538787
O	3.368804	-2.630794	1.283339
C	-3.783338	-0.068627	-0.231835
C	-2.888807	1.145798	0.022862
C	-2.300847	1.784723	-1.229965
C	-1.252932	2.855983	-0.938138
C	-1.709946	4.032236	-0.072788
C	-3.030434	-1.236157	-0.900464
C	-4.460084	-0.508925	1.063117
C	-0.547006	4.991722	0.156172
C	-2.897312	4.768486	-0.684186
C	-1.856524	-1.724332	-0.117434
C	-0.585681	-1.569496	-0.498682
C	0.591996	-2.009073	0.245863
C	0.368120	-2.753551	1.525162
C	1.794228	-1.704746	-0.281288
C	3.119028	-2.025069	0.271500
C	5.430173	-1.733160	-0.170247
C	5.909973	-0.700914	0.829410
H	-4.571203	0.230711	-0.933411
H	-2.076246	0.857733	0.699803
H	-3.477964	1.891717	0.566325
H	-3.109402	2.196094	-1.843184
H	-1.824473	1.020746	-1.850334
H	-0.396050	2.376604	-0.451631
H	-0.874971	3.249272	-1.888984
H	-2.016289	3.644181	0.905206
H	-2.707774	-0.945595	-1.902414
H	-3.737441	-2.061059	-1.038795
H	-5.094678	0.284438	1.459955
H	-5.088761	-1.388345	0.912484
H	-3.729514	-0.751052	1.837623
H	0.303833	4.486220	0.616290
H	-0.832210	5.819251	0.807705
H	-0.202775	5.420319	-0.788282
H	-2.651298	5.149210	-1.678680
H	-3.774177	4.127610	-0.785817
H	-3.190816	5.621693	-0.070501
H	-2.074492	-2.218860	0.824304
H	-0.388476	-1.066872	-1.442151
H	-0.182480	-2.129179	2.231911
H	1.292526	-3.066125	1.994050
H	-0.243529	-3.638480	1.340121
H	1.815474	-1.158996	-1.217659
H	5.984662	-1.644516	-1.104541
H	5.579921	-2.742985	0.216097
H	5.410886	-0.810665	1.790633
H	6.981178	-0.822365	0.993922
H	5.742879	0.311629	0.462204

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	1.339369
O1	C18	1.425896
O2	C17	1.205450
C3	C8	1.541770
C3	H20	1.096605
C3	C9	1.526024
C3	C4	1.529668
C4	H22	1.094922
C4	C5	1.524302
C4	H21	1.096123
C5	H24	1.093367
C5	C6	1.526724
C5	H23	1.095000
C6	H26	1.096193
C6	C7	1.530119
C6	H25	1.095783
C7	C11	1.525028
C7	H27	1.095858
C7	C10	1.524948
C8	H28	1.091989
C8	C12	1.493156
C8	H29	1.095198
C9	H32	1.091887
C9	H30	1.090695
C9	H31	1.091469
C10	H35	1.092787
C10	H34	1.091165
C10	H33	1.091406
C11	H38	1.091199
C11	H36	1.092928
C11	H37	1.090845
C12	H39	1.085789
C12	C13	1.335802
C13	C14	1.460992
C13	H40	1.087039
C14	C16	1.347540
C14	C15	1.496988
C15	H42	1.082629
C15	H41	1.092014
C15	H43	1.091537
C16	C17	1.470808
C16	H44	1.084013
C18	H45	1.090056
C18	H46	1.091528
C18	C19	1.514944
C19	H49	1.089956
C19	H47	1.088615
C19	H48	1.090548

Total SCF energy

	Value	Units
Total Energy	-816.41184605	Eh
Nuclear Repulsion	1430.96396373	Eh
Electronic Energy	-2247.37580978	Eh
One Electron Energy	-3946.94754192	Eh
Two Electron Energy	1699.57173214	Eh
Potential Energy	-1628.88217687	Eh
Kinetic Energy	812.47033082	Eh
Virial Ratio	2.00485127
Dispersion correction	-0.020454736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.09404	17.59288	-0.50116
y	20.98228	-20.60747	0.37481
z	0.58608	-0.95601	-0.36993
μ [Debye]			1.84782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41184605	Eh
Final Single Point Energy	-816.43230079
Nuclear Repulsion	1430.96396373	Eh
Dispersion correction	-0.020454736	Eh

Report data

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