Hydroprene_CONF276_gas

Title:	Hydroprene_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351058
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_CONF276_gas
O	3.857397	-0.832287	0.628514
O	3.309324	-2.450000	-0.808646
C	-4.123251	-0.471859	-0.111299
C	-3.340499	0.545601	-0.946819
C	-2.669571	1.671626	-0.166875
C	-1.791730	2.537854	-1.062030
C	-1.065826	3.679930	-0.349280
C	-3.243695	-1.176763	0.936893
C	-5.347354	0.142762	0.557293
C	-0.062689	3.168616	0.680876
C	-0.367627	4.577859	-1.365605
C	-2.005665	-1.765863	0.350662
C	-0.767169	-1.376893	0.663898
C	0.465560	-1.879632	0.063951
C	0.345039	-2.962432	-0.961761
C	1.618227	-1.312194	0.469952
C	2.977530	-1.623620	0.003613
C	5.234749	-1.004009	0.303977
C	6.030365	-0.030358	1.141480
H	-4.477958	-1.241979	-0.806933
H	-4.015821	0.976638	-1.693316
H	-2.571057	0.015857	-1.517220
H	-2.060978	1.247525	0.634656
H	-3.421315	2.299893	0.321647
H	-1.047822	1.901803	-1.556614
H	-2.409613	2.955233	-1.864697
H	-1.816386	4.283530	0.175768
H	-3.838545	-1.968703	1.404750
H	-2.982315	-0.479788	1.737800
H	-5.066789	0.900100	1.291130
H	-6.000239	0.619342	-0.175444
H	-5.935741	-0.613602	1.079317
H	0.685481	2.525889	0.209944
H	-0.539930	2.592775	1.474276
H	0.467154	3.994505	1.157912
H	0.391454	4.022516	-1.921385
H	-1.073209	4.985691	-2.091208
H	0.130772	5.418876	-0.881048
H	-2.155339	-2.532874	-0.404302
H	-0.645821	-0.602189	1.416305
H	-0.184991	-3.819360	-0.542348
H	1.305606	-3.298472	-1.331005
H	-0.244332	-2.608464	-1.810131
H	1.564025	-0.530178	1.218670
H	5.393896	-0.824161	-0.762242
H	5.541999	-2.033399	0.504901
H	5.749750	1.001369	0.931182
H	5.891042	-0.212575	2.206720
H	7.091885	-0.139348	0.919955

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	1.338236
O1	C18	1.425451
O2	C17	1.205303
C3	C9	1.524205
C3	C4	1.531672
C3	H20	1.096726
C3	C8	1.539225
C4	H22	1.094544
C4	H21	1.095039
C4	C5	1.525251
C5	H23	1.092108
C5	H24	1.094757
C5	C6	1.523896
C6	C7	1.529473
C6	H25	1.096619
C6	H26	1.095563
C7	H27	1.096973
C7	C11	1.525344
C7	C10	1.526089
C8	H29	1.093410
C8	H28	1.095402
C8	C12	1.491115
C9	H31	1.091005
C9	H32	1.091235
C9	H30	1.091235
C10	H33	1.092993
C10	H35	1.091050
C10	H34	1.090337
C11	H38	1.091103
C11	H36	1.092475
C11	H37	1.091179
C12	H39	1.086590
C12	C13	1.335398
C13	H40	1.086742
C13	C14	1.460241
C14	C16	1.347392
C14	C15	1.496351
C15	H42	1.082568
C15	H43	1.091963
C15	H41	1.091405
C16	H44	1.084004
C16	C17	1.470429
C18	H46	1.092894
C18	H45	1.092930
C18	C19	1.510765
C19	H49	1.089852
C19	H47	1.089693
C19	H48	1.089656

Total SCF energy

	Value	Units
Total Energy	-816.41328721	Eh
Nuclear Repulsion	1448.57331959	Eh
Electronic Energy	-2264.98660680	Eh
One Electron Energy	-3982.16995688	Eh
Two Electron Energy	1717.18335008	Eh
Potential Energy	-1628.89877415	Eh
Kinetic Energy	812.48548694	Eh
Virial Ratio	2.00483430
Dispersion correction	-0.020712146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.24782	14.69080	-0.55703
y	17.71313	-17.27630	0.43682
z	-0.52289	0.85266	0.32977
μ [Debye]			1.98495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41328721	Eh
Final Single Point Energy	-816.43399936
Nuclear Repulsion	1448.57331959	Eh
Dispersion correction	-0.020712146	Eh

Report data

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