Hydroprene_CONF6_gas

Title:	Hydroprene_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350969
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_CONF6_gas
O	3.814417	-1.568458	1.247530
O	3.427994	-1.760264	-0.947421
C	-4.178326	-0.318824	0.088988
C	-3.617146	1.076662	0.385877
C	-2.446915	1.527325	-0.482044
C	-1.997866	2.948726	-0.165982
C	-0.792354	3.426898	-0.978192
C	-3.286225	-1.462610	0.602631
C	-5.572367	-0.460719	0.694526
C	-0.559825	4.917853	-0.756957
C	0.472476	2.639952	-0.646078
C	-1.972638	-1.597602	-0.089302
C	-0.784461	-1.630301	0.519436
C	0.508918	-1.709969	-0.154462
C	0.505779	-1.812039	-1.648013
C	1.609232	-1.654106	0.621548
C	3.011795	-1.670564	0.180680
C	5.221941	-1.533558	1.021147
C	5.705405	-0.158010	0.610042
H	-4.272356	-0.426808	-0.999328
H	-3.329542	1.125486	1.442974
H	-4.428376	1.803703	0.269554
H	-2.734507	1.466803	-1.537968
H	-1.608906	0.843362	-0.355805
H	-2.837109	3.632878	-0.334160
H	-1.757509	3.027551	0.901363
H	-1.020052	3.275024	-2.040498
H	-3.837243	-2.401016	0.465705
H	-3.136401	-1.352272	1.681429
H	-5.541523	-0.345551	1.780359
H	-6.252281	0.297391	0.304375
H	-6.007974	-1.437580	0.479046
H	-0.332372	5.126377	0.291181
H	-1.439450	5.505057	-1.025664
H	0.277227	5.285051	-1.352766
H	0.729592	2.746185	0.410723
H	0.372379	1.573552	-0.850454
H	1.323264	2.999237	-1.226884
H	-2.021211	-1.666225	-1.172576
H	-0.755205	-1.552086	1.602619
H	0.022246	-0.933783	-2.081955
H	-0.073518	-2.681240	-1.964428
H	1.501743	-1.892499	-2.064418
H	1.471528	-1.572560	1.693386
H	5.507582	-2.280603	0.278295
H	5.662197	-1.822553	1.975372
H	5.420076	0.596795	1.342689
H	6.793929	-0.160204	0.541308
H	5.311834	0.132667	-0.362084

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	1.426040
O1	C17	1.338954
O2	C17	1.205769
C3	H20	1.097695
C3	C8	1.538805
C3	C9	1.526486
C3	C4	1.533117
C4	H21	1.096610
C4	H22	1.095543
C4	C5	1.525065
C5	H24	1.089037
C5	H23	1.096060
C5	C6	1.523785
C6	H25	1.095754
C6	H26	1.096909
C6	C7	1.530226
C7	H27	1.096999
C7	C10	1.525110
C7	C11	1.526230
C8	H29	1.094727
C8	H28	1.096802
C8	C12	1.490807
C9	H32	1.091074
C9	H30	1.092359
C9	H31	1.090519
C10	H35	1.091091
C10	H33	1.092616
C10	H34	1.091216
C11	H37	1.090412
C11	H38	1.090991
C11	H36	1.092805
C12	H39	1.086532
C12	C13	1.335438
C13	H40	1.086397
C13	C14	1.460587
C14	C15	1.497038
C14	C16	1.347592
C15	H41	1.092448
C15	H43	1.082502
C15	H42	1.091427
C16	H44	1.083720
C16	C17	1.470312
C18	H45	1.091557
C18	H46	1.089903
C18	C19	1.514885
C19	H49	1.088311
C19	H47	1.089915
C19	H48	1.090694

Total SCF energy

	Value	Units
Total Energy	-816.41165654	Eh
Nuclear Repulsion	1452.86757168	Eh
Electronic Energy	-2269.27922822	Eh
One Electron Energy	-3990.83926888	Eh
Two Electron Energy	1721.56004066	Eh
Potential Energy	-1628.89140296	Eh
Kinetic Energy	812.47974642	Eh
Virial Ratio	2.00483939
Dispersion correction	-0.021040377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.89594	15.31116	-0.58478
y	18.09720	-17.94074	0.15645
z	-1.84133	2.20671	0.36538
μ [Debye]			1.79724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41165654	Eh
Final Single Point Energy	-816.43269691
Nuclear Repulsion	1452.86757168	Eh
Dispersion correction	-0.021040377	Eh

Report data

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