Hydroprene_CONF187_gas

Title:	Hydroprene_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351092
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_CONF187_gas
O	4.241361	-1.930950	1.370195
O	3.796563	-2.599885	-0.717553
C	-3.581349	-0.193569	-0.142390
C	-2.772235	1.098360	-0.261904
C	-3.370899	2.131064	-1.211442
C	-2.430227	3.293181	-1.522286
C	-1.978098	4.128398	-0.322102
C	-2.824912	-1.244123	0.686184
C	-4.962236	0.046028	0.458054
C	-1.003786	5.210955	-0.775457
C	-3.155260	4.747949	0.423017
C	-1.548682	-1.684817	0.052201
C	-0.341195	-1.583672	0.613071
C	0.919460	-1.998718	0.001567
C	0.864447	-2.569529	-1.381062
C	2.038620	-1.834789	0.733684
C	3.416339	-2.170621	0.342978
C	5.630062	-2.198876	1.186810
C	6.347343	-1.071880	0.472522
H	-3.716924	-0.602328	-1.152454
H	-1.760230	0.855832	-0.602201
H	-2.653465	1.529218	0.739117
H	-4.313956	2.515570	-0.814219
H	-3.628365	1.637612	-2.154427
H	-1.542306	2.899138	-2.028465
H	-2.915931	3.958363	-2.245182
H	-1.442739	3.472849	0.373578
H	-3.473679	-2.118533	0.812692
H	-2.634450	-0.853039	1.690674
H	-5.557822	0.728930	-0.147248
H	-5.524652	-0.885135	0.543199
H	-4.883401	0.475992	1.459467
H	-1.485420	5.907003	-1.465892
H	-0.140886	4.783837	-1.288439
H	-0.630904	5.792204	0.069094
H	-3.749521	5.379169	-0.241842
H	-3.821865	3.994669	0.844379
H	-2.812749	5.373326	1.248654
H	-1.643968	-2.109194	-0.943544
H	-0.269605	-1.154793	1.608709
H	0.232324	-3.459545	-1.394346
H	1.841603	-2.837740	-1.761671
H	0.413423	-1.849620	-2.066376
H	1.938841	-1.417101	1.728693
H	5.769080	-3.141829	0.654936
H	6.023222	-2.320908	2.196076
H	6.215056	-0.124177	0.994221
H	7.416247	-1.286103	0.437990
H	5.998192	-0.958499	-0.552102

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	1.339133
O1	C18	1.426150
O2	C17	1.205638
C3	C4	1.529062
C3	C9	1.524726
C3	H20	1.098041
C3	C8	1.537009
C4	H22	1.096261
C4	C5	1.525286
C4	H21	1.094886
C5	C6	1.527090
C5	H23	1.093155
C5	H24	1.094991
C6	H25	1.095395
C6	C7	1.530506
C6	H26	1.095881
C7	C11	1.524715
C7	H27	1.095593
C7	C10	1.525367
C8	H28	1.096128
C8	H29	1.094634
C8	C12	1.491613
C9	H32	1.092663
C9	H31	1.091158
C9	H30	1.089710
C10	H35	1.090944
C10	H33	1.092316
C10	H34	1.090952
C11	H38	1.090911
C11	H36	1.092530
C11	H37	1.090568
C12	H39	1.086593
C12	C13	1.335227
C13	H40	1.086443
C13	C14	1.461318
C14	C15	1.496835
C14	C16	1.347363
C15	H43	1.091488
C15	H41	1.091735
C15	H42	1.082421
C16	C17	1.470899
C16	H44	1.083726
C18	H46	1.089993
C18	H45	1.091502
C18	C19	1.514866
C19	H47	1.089867
C19	H48	1.090706
C19	H49	1.088401

Total SCF energy

	Value	Units
Total Energy	-816.41360084	Eh
Nuclear Repulsion	1399.84451225	Eh
Electronic Energy	-2216.25811309	Eh
One Electron Energy	-3884.71356412	Eh
Two Electron Energy	1668.45545103	Eh
Potential Energy	-1628.89047829	Eh
Kinetic Energy	812.47687745	Eh
Virial Ratio	2.00484534
Dispersion correction	-0.019410637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.28569	20.75787	-0.52782
y	22.49614	-22.23608	0.26006
z	-3.14804	3.50665	0.35862
μ [Debye]			1.75151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41360084	Eh
Final Single Point Energy	-816.43301148
Nuclear Repulsion	1399.84451225	Eh
Dispersion correction	-0.019410637	Eh

Report data

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