Hydroprene_CONF787_gas

Title:	Hydroprene_CONF787_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350947
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_CONF787_gas
O	4.045989	-2.879929	-0.382533
O	4.003808	-1.319115	1.220479
C	-3.278909	-0.369185	-0.691674
C	-3.243840	1.067255	-0.168423
C	-3.439461	2.130967	-1.242127
C	-3.402963	3.562082	-0.711007
C	-2.135766	3.972582	0.044019
C	-2.847780	-1.377982	0.389218
C	-4.650969	-0.754307	-1.232609
C	-0.872432	3.748573	-0.779547
C	-2.239466	5.430740	0.478934
C	-1.472821	-1.119738	0.915907
C	-0.377435	-1.715988	0.439012
C	0.995232	-1.445410	0.857725
C	1.205478	-0.430069	1.937395
C	1.968763	-2.128767	0.225254
C	3.419662	-2.029976	0.441364
C	5.469290	-2.936909	-0.331869
C	6.123073	-1.822240	-1.122557
H	-2.549934	-0.447092	-1.507608
H	-2.279554	1.239811	0.317286
H	-4.002801	1.186421	0.615139
H	-4.399261	1.985125	-1.744298
H	-2.678136	1.999497	-2.017713
H	-3.542642	4.249629	-1.552746
H	-4.265326	3.717228	-0.053580
H	-2.060790	3.363688	0.952129
H	-2.893812	-2.384683	-0.035272
H	-3.572668	-1.352003	1.209682
H	-5.414569	-0.670623	-0.455573
H	-4.957545	-0.121940	-2.065256
H	-4.659169	-1.784734	-1.591657
H	-0.916598	4.299051	-1.722534
H	-0.714348	2.696382	-1.020331
H	0.012392	4.092123	-0.241417
H	-1.372171	5.735479	1.066375
H	-2.299541	6.093726	-0.387348
H	-3.128425	5.604760	1.087599
H	-1.378927	-0.376900	1.700992
H	-0.496943	-2.462405	-0.341969
H	2.251381	-0.285557	2.177194
H	0.681818	-0.735640	2.845259
H	0.784430	0.531159	1.635769
H	1.674893	-2.837921	-0.539607
H	5.721351	-3.906188	-0.762112
H	5.814426	-2.928142	0.703765
H	7.203039	-1.973773	-1.139290
H	5.773006	-1.811954	-2.154763
H	5.930368	-0.847496	-0.678461

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	1.339221
O1	C18	1.425342
O2	C17	1.205641
C3	C4	1.529177
C3	C9	1.524296
C3	H20	1.096915
C3	C8	1.540088
C4	H21	1.093406
C4	H22	1.097357
C4	C5	1.524005
C5	C6	1.526929
C5	H24	1.094730
C5	H23	1.093006
C6	H25	1.095790
C6	H26	1.095423
C6	C7	1.531131
C7	C11	1.525165
C7	H27	1.095918
C7	C10	1.524616
C8	H28	1.093507
C8	C12	1.494859
C8	H29	1.095125
C9	H30	1.092645
C9	H32	1.091221
C9	H31	1.089577
C10	H34	1.090905
C10	H33	1.092795
C10	H35	1.091111
C11	H37	1.092522
C11	H38	1.091331
C11	H36	1.090942
C12	H39	1.084888
C12	C13	1.335220
C13	C14	1.460393
C13	H40	1.086900
C14	C15	1.496933
C14	C16	1.347130
C15	H41	1.082728
C15	H43	1.091888
C15	H42	1.091701
C16	C17	1.470228
C16	H44	1.083638
C18	H46	1.091665
C18	H45	1.090021
C18	C19	1.514961
C19	H48	1.090001
C19	H47	1.090674
C19	H49	1.088339

Total SCF energy

	Value	Units
Total Energy	-816.41161803	Eh
Nuclear Repulsion	1411.55124439	Eh
Electronic Energy	-2227.96286242	Eh
One Electron Energy	-3908.09177537	Eh
Two Electron Energy	1680.12891295	Eh
Potential Energy	-1628.89429214	Eh
Kinetic Energy	812.48267412	Eh
Virial Ratio	2.00483573
Dispersion correction	-0.019788155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.42316	19.81816	-0.60500
y	20.42315	-20.54981	-0.12667
z	-5.44578	5.05089	-0.39488
μ [Debye]			1.86438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41161803	Eh
Final Single Point Energy	-816.43140618
Nuclear Repulsion	1411.55124439	Eh
Dispersion correction	-0.019788155	Eh

Report data

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