Hydroprene_CONF58_gas

Title:	Hydroprene_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350973
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_CONF58_gas
O	3.945733	-1.421551	1.055190
O	3.459391	-1.606157	-1.115878
C	-4.155429	-0.364503	0.227325
C	-3.639738	1.064275	0.435790
C	-2.561251	1.534288	-0.535076
C	-2.159374	2.985744	-0.300696
C	-1.056646	3.500896	-1.228776
C	-3.185789	-1.446826	0.732260
C	-5.504422	-0.538524	0.919809
C	-0.867894	5.002941	-1.043719
C	0.265795	2.769782	-1.011690
C	-1.902294	-1.548743	-0.019677
C	-0.687196	-1.523308	0.534219
C	0.577401	-1.591514	-0.193513
C	0.511254	-1.730412	-1.682705
C	1.709864	-1.502720	0.531793
C	3.091640	-1.521026	0.029076
C	5.337248	-1.424481	0.744347
C	6.103542	-1.314623	2.041546
H	-4.306893	-0.521662	-0.848463
H	-3.274925	1.163260	1.465105
H	-4.490016	1.750771	0.359143
H	-2.925268	1.421446	-1.562827
H	-1.684225	0.893250	-0.449762
H	-3.044721	3.621773	-0.412892
H	-1.832295	3.109901	0.738928
H	-1.377403	3.326133	-2.263410
H	-3.698310	-2.413615	0.656655
H	-2.987576	-1.290176	1.797411
H	-5.904014	-1.544079	0.779665
H	-5.418309	-0.364934	1.994836
H	-6.240977	0.166504	0.532930
H	-0.555656	5.233917	-0.022181
H	-1.792484	5.550364	-1.236781
H	-0.104309	5.396554	-1.716777
H	1.045427	3.162342	-1.666415
H	0.611520	2.889178	0.018290
H	0.191580	1.700051	-1.208291
H	-1.998279	-1.653527	-1.096967
H	-0.613126	-1.413233	1.612550
H	-0.057274	-2.622195	-1.952951
H	1.489648	-1.794084	-2.141386
H	-0.014838	-0.876009	-2.114853
H	1.618446	-1.403113	1.607179
H	5.574029	-0.590441	0.078744
H	5.599930	-2.343191	0.213795
H	7.173574	-1.318571	1.833926
H	5.869691	-0.389856	2.568550
H	5.889090	-2.151156	2.706134

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	1.425814
O1	C17	1.338761
O2	C17	1.205574
C3	C4	1.533232
C3	H20	1.097707
C3	C8	1.538371
C3	C9	1.526303
C4	C5	1.525329
C4	H22	1.095502
C4	H21	1.096529
C5	C6	1.524193
C5	H23	1.096136
C5	H24	1.089671
C6	H25	1.095883
C6	H26	1.096911
C6	C7	1.530596
C7	H27	1.097221
C7	C10	1.525127
C7	C11	1.526599
C8	H28	1.096848
C8	H29	1.094703
C8	C12	1.491025
C9	H31	1.092352
C9	H30	1.091080
C9	H32	1.090529
C10	H34	1.091701
C10	H33	1.092878
C10	H35	1.091330
C11	H38	1.090176
C11	H36	1.091144
C11	H37	1.092996
C12	C13	1.335631
C12	H39	1.086622
C13	H40	1.086462
C13	C14	1.460634
C14	C15	1.497118
C14	C16	1.347748
C15	H42	1.082450
C15	H41	1.091574
C15	H43	1.092488
C16	H44	1.083851
C16	C17	1.470498
C18	H46	1.092939
C18	H45	1.093030
C18	C19	1.510629
C19	H48	1.089777
C19	H47	1.089995
C19	H49	1.089704

Total SCF energy

	Value	Units
Total Energy	-816.41237707	Eh
Nuclear Repulsion	1438.86641963	Eh
Electronic Energy	-2255.27879670	Eh
One Electron Energy	-3962.81400632	Eh
Two Electron Energy	1707.53520962	Eh
Potential Energy	-1628.88072662	Eh
Kinetic Energy	812.46834955	Eh
Virial Ratio	2.00485438
Dispersion correction	-0.020510789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.45266	15.89051	-0.56215
y	15.97506	-15.90863	0.06643
z	0.09718	0.37136	0.46854
μ [Debye]			1.86776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41237707	Eh
Final Single Point Energy	-816.43288786
Nuclear Repulsion	1438.86641963	Eh
Dispersion correction	-0.020510789	Eh

Report data

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