Hydroprene_CONF118_gas

Title:	Hydroprene_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351121
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_CONF118_gas
O	3.528044	-0.719182	1.030763
O	3.198162	-1.348981	-1.086593
C	-4.205633	-0.236848	0.250246
C	-3.317804	0.951064	0.646647
C	-2.424405	1.483275	-0.474027
C	-1.229362	2.261225	0.059863
C	-0.364970	2.945335	-1.000321
C	-3.495254	-1.580655	0.509837
C	-5.531361	-0.218306	1.003144
C	0.772576	3.712147	-0.334810
C	0.191048	1.956810	-2.020399
C	-2.186111	-1.715956	-0.190387
C	-0.998047	-1.614577	0.411305
C	0.297715	-1.616290	-0.263253
C	0.317378	-1.933244	-1.725721
C	1.373063	-1.286308	0.479336
C	2.762686	-1.143304	0.018696
C	4.909975	-0.497220	0.759389
C	5.543519	0.057817	2.013549
H	-4.425706	-0.164988	-0.821944
H	-2.696050	0.657697	1.500577
H	-3.941865	1.771508	1.013468
H	-3.019917	2.116919	-1.140279
H	-2.069313	0.654623	-1.088781
H	-1.582537	3.019238	0.768246
H	-0.600418	1.575484	0.641357
H	-0.995128	3.667344	-1.534196
H	-4.159870	-2.393456	0.199268
H	-3.350278	-1.690309	1.589311
H	-6.160514	-1.069170	0.736576
H	-5.369202	-0.254124	2.082815
H	-6.094741	0.690082	0.786501
H	1.438849	3.030098	0.198686
H	0.399003	4.440403	0.387196
H	1.374056	4.252009	-1.067733
H	0.841127	2.457918	-2.739156
H	0.782985	1.179823	-1.530087
H	-0.597638	1.464330	-2.590149
H	-2.232530	-1.853176	-1.266917
H	-0.976126	-1.463030	1.487095
H	-0.206781	-2.871471	-1.913664
H	1.321119	-2.009029	-2.124284
H	-0.209171	-1.155428	-2.283569
H	1.218144	-1.071253	1.530330
H	5.021412	0.199418	-0.074879
H	5.386914	-1.434446	0.461520
H	5.088445	1.003955	2.305299
H	5.456011	-0.635930	2.849200
H	6.604107	0.237653	1.838714

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	1.425708
O1	C17	1.337883
O2	C17	1.205656
C3	C8	1.542026
C3	H20	1.096899
C3	C9	1.524714
C3	C4	1.535093
C4	H21	1.096284
C4	H22	1.094138
C4	C5	1.528830
C5	H24	1.091181
C5	C6	1.522620
C5	H23	1.095459
C6	C7	1.529435
C6	H26	1.097245
C6	H25	1.095957
C7	C10	1.524768
C7	C11	1.525417
C7	H27	1.097004
C8	H29	1.094672
C8	H28	1.094903
C8	C12	1.490797
C9	H31	1.092368
C9	H30	1.091266
C9	H32	1.090642
C10	H35	1.091057
C10	H34	1.091424
C10	H33	1.092579
C11	H37	1.092934
C11	H36	1.091020
C11	H38	1.090494
C12	H39	1.086232
C12	C13	1.335592
C13	H40	1.086633
C13	C14	1.460832
C14	C15	1.496549
C14	C16	1.347850
C15	H42	1.082632
C15	H41	1.091025
C15	H43	1.092450
C16	C17	1.470949
C16	H44	1.083899
C18	H45	1.092578
C18	C19	1.510749
C18	H46	1.092973
C19	H47	1.089673
C19	H49	1.089842
C19	H48	1.089612

Total SCF energy

	Value	Units
Total Energy	-816.41049859	Eh
Nuclear Repulsion	1495.32372719	Eh
Electronic Energy	-2311.73422578	Eh
One Electron Energy	-4075.74599738	Eh
Two Electron Energy	1764.01177160	Eh
Potential Energy	-1628.89027991	Eh
Kinetic Energy	812.47978132	Eh
Virial Ratio	2.00483793
Dispersion correction	-0.023145072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.08529	12.50131	-0.58398
y	13.46699	-13.24831	0.21868
z	0.07863	0.36107	0.43970
μ [Debye]			1.93942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41049859	Eh
Final Single Point Energy	-816.43364366
Nuclear Repulsion	1495.32372719	Eh
Dispersion correction	-0.023145072	Eh

Report data

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