Hydroprene_CONF821_gas

Title:	Hydroprene_CONF821_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350943
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_CONF821_gas
O	4.604527	-2.281472	1.203509
O	3.831130	-3.562716	-0.460058
C	-2.677003	0.473638	-0.054972
C	-3.697488	1.356167	0.667116
C	-4.103339	2.641799	-0.050701
C	-2.935974	3.574730	-0.354316
C	-3.330358	4.910292	-0.988727
C	-2.320864	-0.725672	0.840102
C	-3.175156	0.027915	-1.424673
C	-4.167975	5.773995	-0.051078
C	-2.086333	5.672375	-1.435266
C	-1.222970	-1.575060	0.289612
C	0.034614	-1.540924	0.737419
C	1.153042	-2.317125	0.207009
C	0.867453	-3.269104	-0.911739
C	2.360000	-2.109659	0.768391
C	3.635073	-2.747062	0.405986
C	5.929558	-2.767450	1.000674
C	6.642077	-2.042425	-0.122318
H	-1.754306	1.047117	-0.194765
H	-3.293110	1.620817	1.650288
H	-4.597541	0.762683	0.863698
H	-4.834020	3.154509	0.580004
H	-4.631988	2.408058	-0.980229
H	-2.374782	3.770684	0.567941
H	-2.235285	3.069678	-1.026909
H	-3.931577	4.694144	-1.880474
H	-3.219884	-1.334941	0.986973
H	-2.032379	-0.353566	1.827126
H	-4.092329	-0.559830	-1.336179
H	-3.391746	0.878375	-2.071483
H	-2.437205	-0.582683	-1.945973
H	-4.418036	6.729040	-0.515639
H	-3.620806	5.990984	0.869661
H	-5.107501	5.296950	0.227915
H	-1.490511	5.090572	-2.140349
H	-2.346470	6.613761	-1.921513
H	-1.446576	5.910599	-0.582208
H	-1.479704	-2.233149	-0.534076
H	0.268043	-0.876508	1.565156
H	0.112800	-3.993987	-0.601052
H	1.747793	-3.807800	-1.238429
H	0.455983	-2.729953	-1.767370
H	2.426752	-1.391767	1.577594
H	5.917797	-3.843601	0.819031
H	6.436605	-2.591768	1.949362
H	6.647162	-0.965217	0.043681
H	7.679216	-2.376220	-0.171720
H	6.181198	-2.244962	-1.087334

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	1.338902
O1	C18	1.425841
O2	C17	1.205721
C3	C9	1.524108
C3	C8	1.538290
C3	C4	1.530248
C3	H20	1.095349
C4	C5	1.527359
C4	H21	1.095531
C4	H22	1.095885
C5	H24	1.094590
C5	C6	1.524888
C5	H23	1.092957
C6	H26	1.094726
C6	H25	1.097220
C6	C7	1.530275
C7	C11	1.525702
C7	H27	1.096995
C7	C10	1.525376
C8	H29	1.093573
C8	H28	1.095909
C8	C12	1.493275
C9	H32	1.090484
C9	H31	1.090209
C9	H30	1.092923
C10	H34	1.092812
C10	H35	1.090008
C10	H33	1.091081
C11	H37	1.091016
C11	H36	1.091165
C11	H38	1.092588
C12	C13	1.335370
C12	H39	1.085106
C13	H40	1.086778
C13	C14	1.461063
C14	C15	1.496470
C14	C16	1.347197
C15	H42	1.082552
C15	H43	1.091831
C15	H41	1.091551
C16	H44	1.083805
C16	C17	1.470861
C18	H45	1.091436
C18	H46	1.089940
C18	C19	1.514746
C19	H49	1.088433
C19	H47	1.089935
C19	H48	1.090650

Total SCF energy

	Value	Units
Total Energy	-816.41227342	Eh
Nuclear Repulsion	1369.44886429	Eh
Electronic Energy	-2185.86113771	Eh
One Electron Energy	-3823.87143271	Eh
Two Electron Energy	1638.01029500	Eh
Potential Energy	-1628.88995336	Eh
Kinetic Energy	812.47767994	Eh
Virial Ratio	2.00484271
Dispersion correction	-0.018960945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.26962	22.79531	-0.47431
y	25.60227	-25.02459	0.57768
z	-6.01842	6.26186	0.24344
μ [Debye]			1.99810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41227342	Eh
Final Single Point Energy	-816.43123437
Nuclear Repulsion	1369.44886429	Eh
Dispersion correction	-0.018960945	Eh

Report data

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