Hydroprene_CONF540_gas

Title:	Hydroprene_CONF540_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350982
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_CONF540_gas
O	5.197199	-2.761656	-0.001261
O	4.003459	-3.545783	1.715303
C	-1.999923	1.007133	-0.248182
C	-3.039731	1.705679	-1.125411
C	-3.865747	2.766895	-0.407053
C	-4.960626	3.345231	-1.297369
C	-5.847756	4.414988	-0.651102
C	-1.357854	-0.156798	-1.018874
C	-0.935331	1.969948	0.266427
C	-6.653390	3.870013	0.524897
C	-5.057852	5.654410	-0.240257
C	-0.476230	-1.004662	-0.166746
C	0.825158	-1.209507	-0.382676
C	1.707969	-2.027853	0.445197
C	1.118218	-2.676802	1.658047
C	2.991246	-2.133759	0.049584
C	4.067546	-2.893052	0.704031
C	6.354821	-3.438254	0.481764
C	7.494929	-3.128835	-0.460210
H	-2.525661	0.582225	0.617059
H	-3.719683	0.949625	-1.533708
H	-2.537735	2.155134	-1.990553
H	-3.212681	3.571030	-0.059214
H	-4.307540	2.322512	0.490752
H	-4.497447	3.770041	-2.194719
H	-5.599005	2.528192	-1.651430
H	-6.564256	4.725018	-1.419997
H	-0.797107	0.233621	-1.873975
H	-2.157121	-0.783349	-1.431361
H	-0.407573	2.444152	-0.564852
H	-1.364764	2.762106	0.879115
H	-0.190739	1.456613	0.875102
H	-7.359308	4.615577	0.893841
H	-6.011698	3.593660	1.363480
H	-7.227475	2.985767	0.242379
H	-5.724994	6.448064	0.099535
H	-4.368458	5.442654	0.578865
H	-4.472524	6.050810	-1.071817
H	-0.958211	-1.466944	0.690502
H	1.285267	-0.734257	-1.244600
H	0.297759	-3.336680	1.369532
H	0.697413	-1.918116	2.320643
H	1.842484	-3.255948	2.216625
H	3.289595	-1.611764	-0.852241
H	6.167517	-4.513977	0.528453
H	6.586519	-3.108098	1.497411
H	7.283611	-3.474199	-1.471886
H	7.701302	-2.059547	-0.500194
H	8.399592	-3.630931	-0.117887

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	1.338214
O1	C18	1.425197
O2	C17	1.205336
C3	H20	1.097993
C3	C8	1.536540
C3	C4	1.529280
C3	C9	1.524858
C4	C5	1.524638
C4	H22	1.096577
C4	H21	1.095746
C5	C6	1.525089
C5	H24	1.094857
C5	H23	1.092758
C6	H25	1.095553
C6	C7	1.532658
C6	H26	1.095646
C7	C11	1.526076
C7	H27	1.095760
C7	C10	1.526112
C8	H29	1.096148
C8	H28	1.094560
C8	C12	1.490723
C9	H32	1.090145
C9	H30	1.092896
C9	H31	1.089639
C10	H34	1.091495
C10	H33	1.091011
C10	H35	1.091458
C11	H38	1.091437
C11	H36	1.091065
C11	H37	1.091359
C12	H39	1.086685
C12	C13	1.334990
C13	C14	1.460965
C13	H40	1.086497
C14	C16	1.347043
C14	C15	1.496645
C15	H43	1.082581
C15	H41	1.091711
C15	H42	1.091657
C16	H44	1.083872
C16	C17	1.470799
C18	H45	1.092906
C18	C19	1.510927
C18	H46	1.092806
C19	H47	1.089688
C19	H49	1.089817
C19	H48	1.089755

Total SCF energy

	Value	Units
Total Energy	-816.41369665	Eh
Nuclear Repulsion	1343.15386137	Eh
Electronic Energy	-2159.56755801	Eh
One Electron Energy	-3771.28595797	Eh
Two Electron Energy	1611.71839996	Eh
Potential Energy	-1628.89431658	Eh
Kinetic Energy	812.48061994	Eh
Virial Ratio	2.00484083
Dispersion correction	-0.018498099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.51707	28.13442	-0.38264
y	25.11393	-24.59389	0.52005
z	-3.25885	2.71495	-0.54390
μ [Debye]			2.14582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41369665	Eh
Final Single Point Energy	-816.43219474
Nuclear Repulsion	1343.15386137	Eh
Dispersion correction	-0.018498099	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License