Hydroprene_CONF243_gas

Title:	Hydroprene_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351067
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_CONF243_gas
O	4.147072	-2.543959	1.587938
O	3.989945	-2.110185	-0.601047
C	-3.479324	0.003633	0.178324
C	-2.768289	1.145844	0.909512
C	-3.066426	2.542582	0.365014
C	-2.381920	2.818274	-0.970030
C	-2.717267	4.168165	-1.606822
C	-2.791669	-1.342785	0.450420
C	-4.953134	-0.071168	0.561870
C	-2.290178	5.342890	-0.732515
C	-2.077750	4.270473	-2.987819
C	-1.426256	-1.425889	-0.144395
C	-0.306061	-1.676928	0.537376
C	1.036021	-1.765228	-0.034887
C	1.181485	-1.512175	-1.503163
C	2.041701	-2.069294	0.808713
C	3.466591	-2.227123	0.478862
C	5.553617	-2.747631	1.473816
C	6.328937	-1.446333	1.482344
H	-3.421078	0.184017	-0.901995
H	-1.685520	0.988378	0.876342
H	-3.042934	1.097396	1.969035
H	-2.736545	3.277942	1.103035
H	-4.147067	2.690860	0.262511
H	-1.295394	2.746621	-0.836593
H	-2.644091	2.030187	-1.683734
H	-3.805655	4.218703	-1.734228
H	-3.408923	-2.141514	0.023079
H	-2.750554	-1.527951	1.528606
H	-5.068030	-0.315437	1.620472
H	-5.467046	0.874625	0.387852
H	-5.477185	-0.836436	-0.012892
H	-2.504438	6.294890	-1.220757
H	-1.215858	5.310724	-0.534291
H	-2.803334	5.351639	0.229221
H	-0.988409	4.222311	-2.918274
H	-2.401026	3.457728	-3.640372
H	-2.333899	5.210285	-3.479487
H	-1.374826	-1.260070	-1.217081
H	-0.379260	-1.839907	1.609175
H	0.784196	-0.526713	-1.753945
H	0.599549	-2.242466	-2.069025
H	2.210166	-1.564631	-1.836654
H	1.798458	-2.226599	1.853124
H	5.783172	-3.327094	0.577637
H	5.815642	-3.352407	2.341911
H	7.398582	-1.660314	1.491171
H	6.117312	-0.846685	0.599016
H	6.100691	-0.855468	2.369537

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	1.425789
O1	C17	1.339212
O2	C17	1.205727
C3	C8	1.536147
C3	H20	1.096823
C3	C9	1.524736
C3	C4	1.531291
C4	H21	1.094662
C4	C5	1.528477
C4	H22	1.095612
C5	H23	1.092818
C5	H24	1.095572
C5	C6	1.525417
C6	C7	1.529761
C6	H26	1.095074
C6	H25	1.097032
C7	H27	1.096984
C7	C11	1.525320
C7	C10	1.525384
C8	H29	1.094743
C8	H28	1.096171
C8	C12	1.491665
C9	H30	1.092477
C9	H32	1.091153
C9	H31	1.090373
C10	H33	1.091142
C10	H35	1.090111
C10	H34	1.092928
C11	H37	1.091278
C11	H38	1.091145
C11	H36	1.092621
C12	H39	1.086644
C12	C13	1.335166
C13	C14	1.461665
C13	H40	1.086588
C14	C16	1.347408
C14	C15	1.497007
C15	H41	1.091726
C15	H43	1.082660
C15	H42	1.091867
C16	H44	1.083839
C16	C17	1.471062
C18	H46	1.089954
C18	H45	1.091609
C18	C19	1.514784
C19	H47	1.090874
C19	H49	1.090105
C19	H48	1.088408

Total SCF energy

	Value	Units
Total Energy	-816.41286675	Eh
Nuclear Repulsion	1397.22047443	Eh
Electronic Energy	-2213.63334118	Eh
One Electron Energy	-3879.46824645	Eh
Two Electron Energy	1665.83490527	Eh
Potential Energy	-1628.88412005	Eh
Kinetic Energy	812.47125330	Eh
Virial Ratio	2.00485139
Dispersion correction	-0.019325246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.24008	20.61509	-0.62499
y	22.20166	-22.07353	0.12813
z	-4.87952	5.26969	0.39017
μ [Debye]			1.90085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41286675	Eh
Final Single Point Energy	-816.432192
Nuclear Repulsion	1397.22047443	Eh
Dispersion correction	-0.019325246	Eh

Report data

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