Hydroprene_CONF194_gas

Title:	Hydroprene_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351088
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_CONF194_gas
O	4.379328	-3.758010	-0.249208
O	4.606939	-2.331316	1.459521
C	-2.332182	0.778734	-0.246294
C	-3.828591	0.834912	-0.562576
C	-4.344741	2.169713	-1.092150
C	-4.116053	3.339079	-0.140732
C	-4.864054	4.619836	-0.514957
C	-1.982067	-0.608562	0.315382
C	-1.474941	1.112310	-1.461292
C	-4.664104	5.685298	0.557333
C	-4.445187	5.151921	-1.881520
C	-0.594041	-0.699252	0.853103
C	0.346411	-1.526775	0.391031
C	1.714053	-1.636042	0.894681
C	2.105446	-0.754349	2.038958
C	2.518772	-2.527128	0.283092
C	3.925989	-2.821719	0.593735
C	5.737168	-4.173779	-0.120157
C	6.692759	-3.234344	-0.826001
H	-2.116090	1.513744	0.538771
H	-4.387678	0.577791	0.344049
H	-4.061652	0.050202	-1.291192
H	-5.418845	2.069405	-1.279898
H	-3.894864	2.380660	-2.065784
H	-4.421752	3.037342	0.867877
H	-3.045384	3.565067	-0.072636
H	-5.933636	4.380255	-0.557760
H	-2.137521	-1.366129	-0.459418
H	-2.686242	-0.841837	1.122294
H	-0.411462	1.022388	-1.238502
H	-1.694625	0.435223	-2.290795
H	-1.648278	2.129811	-1.813116
H	-5.228724	6.591063	0.330892
H	-3.611581	5.966580	0.637978
H	-4.986114	5.332417	1.538378
H	-3.373622	5.366085	-1.903963
H	-4.657846	4.445533	-2.684275
H	-4.968722	6.079000	-2.120041
H	-0.362755	-0.024734	1.672904
H	0.090531	-2.185405	-0.434283
H	1.453873	-0.940346	2.894790
H	1.976636	0.294505	1.764525
H	3.131399	-0.903827	2.350385
H	2.106361	-3.102387	-0.537591
H	5.768532	-5.162992	-0.576716
H	6.005870	-4.279111	0.932361
H	6.704816	-2.250064	-0.361272
H	7.704765	-3.638227	-0.776261
H	6.431363	-3.121132	-1.878065

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	1.338921
O1	C18	1.425920
O2	C17	1.205725
C3	H20	1.096933
C3	C8	1.537092
C3	C4	1.530500
C3	C9	1.523928
C4	H22	1.095887
C4	C5	1.525960
C4	H21	1.095746
C5	C6	1.524766
C5	H24	1.093092
C5	H23	1.094993
C6	C7	1.529669
C6	H26	1.096376
C6	H25	1.096261
C7	C10	1.524793
C7	H27	1.096922
C7	C11	1.525142
C8	H29	1.096078
C8	H28	1.094709
C8	C12	1.491303
C9	H31	1.093061
C9	H32	1.090474
C9	H30	1.090279
C10	H34	1.092441
C10	H33	1.091092
C10	H35	1.091176
C11	H37	1.090240
C11	H36	1.092987
C11	H38	1.091080
C12	C13	1.335198
C12	H39	1.086527
C13	H40	1.086467
C13	C14	1.461522
C14	C15	1.496643
C14	C16	1.347460
C15	H42	1.091788
C15	H43	1.082548
C15	H41	1.091600
C16	C17	1.470899
C16	H44	1.083756
C18	H46	1.091371
C18	C19	1.514565
C18	H45	1.089941
C19	H47	1.088543
C19	H48	1.090757
C19	H49	1.089947

Total SCF energy

	Value	Units
Total Energy	-816.41380443	Eh
Nuclear Repulsion	1362.74174152	Eh
Electronic Energy	-2179.15554595	Eh
One Electron Energy	-3810.47081216	Eh
Two Electron Energy	1631.31526621	Eh
Potential Energy	-1628.88901779	Eh
Kinetic Energy	812.47521336	Eh
Virial Ratio	2.00484764
Dispersion correction	-0.019167766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.88306	25.18958	-0.69348
y	25.76267	-25.68634	0.07633
z	-6.97245	6.57124	-0.40120
μ [Debye]			2.04565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41380443	Eh
Final Single Point Energy	-816.4329722
Nuclear Repulsion	1362.74174152	Eh
Dispersion correction	-0.019167766	Eh

Report data

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