Hydroprene_CONF145_gas

Title:	Hydroprene_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351103
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_CONF145_gas
O	3.954854	-1.011628	1.017855
O	3.459193	-2.581062	-0.495694
C	-4.018399	-0.477323	-0.277872
C	-3.246931	0.612867	-1.028606
C	-2.701213	1.747806	-0.169541
C	-1.927765	2.768746	-0.995494
C	-1.375861	3.956272	-0.204488
C	-3.167564	-1.167227	0.801040
C	-5.318257	0.040942	0.329076
C	-0.358757	3.525020	0.847659
C	-0.758621	4.980486	-1.151099
C	-1.897843	-1.737515	0.266542
C	-0.676400	-1.369329	0.661431
C	0.583076	-1.895765	0.141371
C	0.506602	-2.952559	-0.915640
C	1.719348	-1.385237	0.654973
C	3.098947	-1.751819	0.301825
C	5.349894	-1.230741	0.819267
C	5.880288	-0.530503	-0.415136
H	-4.283919	-1.241000	-1.019031
H	-3.900644	1.028938	-1.802479
H	-2.410732	0.151786	-1.563599
H	-2.048035	1.336405	0.603912
H	-3.517038	2.254064	0.356507
H	-1.098047	2.265590	-1.506663
H	-2.581658	3.147289	-1.789007
H	-2.216134	4.436591	0.311728
H	-3.764220	-1.973778	1.241669
H	-2.953134	-0.469364	1.615017
H	-5.134843	0.768105	1.121899
H	-5.940592	0.525396	-0.424678
H	-5.902150	-0.771590	0.764415
H	-0.797107	2.875940	1.606048
H	0.061176	4.387848	1.366945
H	0.471398	2.982437	0.388324
H	0.090937	4.553289	-1.689027
H	-1.479377	5.324154	-1.894727
H	-0.397497	5.857239	-0.611434
H	-2.008173	-2.490823	-0.508748
H	-0.591604	-0.610592	1.434747
H	-0.042243	-2.576878	-1.781420
H	-0.044162	-3.817571	-0.541371
H	1.482183	-3.285389	-1.246145
H	1.634414	-0.618589	1.416407
H	5.564829	-2.300277	0.777087
H	5.821541	-0.828860	1.715923
H	5.462158	-0.951035	-1.327446
H	5.662140	0.536978	-0.389191
H	6.963755	-0.647354	-0.460773

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	1.339089
O1	C18	1.426038
O2	C17	1.205594
C3	C4	1.532083
C3	H20	1.096823
C3	C9	1.525325
C3	C8	1.537511
C4	H22	1.094551
C4	H21	1.095142
C4	C5	1.524430
C5	H24	1.094803
C5	H23	1.092759
C5	C6	1.524053
C6	C7	1.529871
C6	H25	1.096764
C6	H26	1.095689
C7	C11	1.525147
C7	H27	1.096925
C7	C10	1.525612
C8	C12	1.491009
C8	H28	1.095754
C8	H29	1.093413
C9	H30	1.091318
C9	H32	1.091173
C9	H31	1.090936
C10	H35	1.092951
C10	H34	1.091088
C10	H33	1.090234
C11	H38	1.091029
C11	H36	1.092526
C11	H37	1.091137
C12	H39	1.086610
C12	C13	1.335448
C13	C14	1.460780
C13	H40	1.086688
C14	C15	1.496641
C14	C16	1.347420
C15	H41	1.091761
C15	H42	1.091634
C15	H43	1.082482
C16	C17	1.470506
C16	H44	1.083856
C18	H45	1.091734
C18	H46	1.089932
C18	C19	1.515058
C19	H47	1.088113
C19	H48	1.089852
C19	H49	1.090705

Total SCF energy

	Value	Units
Total Energy	-816.41324819	Eh
Nuclear Repulsion	1437.22643029	Eh
Electronic Energy	-2253.63967848	Eh
One Electron Energy	-3959.50130832	Eh
Two Electron Energy	1705.86162984	Eh
Potential Energy	-1628.89445133	Eh
Kinetic Energy	812.48120314	Eh
Virial Ratio	2.00483955
Dispersion correction	-0.020313327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.76238	16.17995	-0.58243
y	18.55047	-18.14465	0.40583
z	-3.63981	3.86641	0.22660
μ [Debye]			1.89406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41324819	Eh
Final Single Point Energy	-816.43356151
Nuclear Repulsion	1437.22643029	Eh
Dispersion correction	-0.020313327	Eh

Report data

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