Hydroprene_CONF785_gas

Title:	Hydroprene_CONF785_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350948
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_CONF785_gas
O	4.869845	-2.404010	1.078788
O	3.748381	-4.045525	0.062322
C	-2.630126	0.378772	0.099446
C	-3.605126	1.540008	-0.122128
C	-3.083040	2.922725	0.255144
C	-4.139347	4.021177	0.153949
C	-4.785364	4.208326	-1.220862
C	-1.352496	0.543011	-0.739769
C	-2.302655	0.160711	1.572649
C	-5.812800	5.333982	-1.165757
C	-3.751783	4.477733	-2.308856
C	-0.516067	-0.691550	-0.754539
C	0.723061	-0.773053	-0.264499
C	1.556523	-1.972769	-0.243553
C	0.979875	-3.229297	-0.816189
C	2.782724	-1.853891	0.301490
C	3.803927	-2.902854	0.441861
C	5.970652	-3.281415	1.300400
C	7.048679	-2.497091	2.011226
H	-3.139340	-0.523830	-0.260227
H	-4.519540	1.338380	0.447026
H	-3.905111	1.538675	-1.174982
H	-2.222720	3.183032	-0.367970
H	-2.709249	2.909148	1.282529
H	-4.928868	3.819849	0.886365
H	-3.686791	4.972078	0.457275
H	-5.320302	3.288174	-1.481565
H	-0.762750	1.385307	-0.367749
H	-1.639418	0.792798	-1.768230
H	-1.740931	0.997534	1.991783
H	-3.212510	0.044506	2.163588
H	-1.697644	-0.734420	1.717561
H	-5.336366	6.287630	-0.926272
H	-6.572780	5.146103	-0.405396
H	-6.325438	5.454123	-2.121345
H	-4.232005	4.648410	-3.273494
H	-3.160265	5.366391	-2.075004
H	-3.057881	3.645701	-2.436583
H	-0.984969	-1.572954	-1.183304
H	1.166575	0.121739	0.163578
H	1.659856	-4.069294	-0.750834
H	0.719001	-3.078156	-1.865479
H	0.056985	-3.489192	-0.294234
H	3.074052	-0.884990	0.690301
H	6.336166	-3.673224	0.347991
H	5.651882	-4.138454	1.899071
H	7.390010	-1.652883	1.412770
H	6.700294	-2.117136	2.971271
H	7.906816	-3.142045	2.199068

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	1.338171
O1	C18	1.425036
O2	C17	1.205335
C3	H20	1.096975
C3	C4	1.532380
C3	C9	1.524833
C3	C8	1.537399
C4	C5	1.525390
C4	H22	1.094758
C4	H21	1.095784
C5	H24	1.093354
C5	H23	1.093701
C5	C6	1.527292
C6	H25	1.095586
C6	H26	1.095913
C6	C7	1.530512
C7	C10	1.525045
C7	C11	1.524664
C7	H27	1.095812
C8	H29	1.096563
C8	H28	1.093463
C8	C12	1.491299
C9	H32	1.090091
C9	H30	1.091549
C9	H31	1.091123
C10	H33	1.092606
C10	H34	1.091337
C10	H35	1.091045
C11	H38	1.090913
C11	H36	1.090995
C11	H37	1.092837
C12	C13	1.334998
C12	H39	1.086546
C13	H40	1.086558
C13	C14	1.460964
C14	C16	1.347135
C14	C15	1.496428
C15	H41	1.082701
C15	H42	1.091746
C15	H43	1.091654
C16	H44	1.083889
C16	C17	1.470674
C18	C19	1.510821
C18	H46	1.092949
C18	H45	1.092794
C19	H48	1.089690
C19	H49	1.089793
C19	H47	1.089653

Total SCF energy

	Value	Units
Total Energy	-816.41271046	Eh
Nuclear Repulsion	1364.74754877	Eh
Electronic Energy	-2181.16025924	Eh
One Electron Energy	-3814.43623433	Eh
Two Electron Energy	1633.27597509	Eh
Potential Energy	-1628.89443034	Eh
Kinetic Energy	812.48171988	Eh
Virial Ratio	2.00483825
Dispersion correction	-0.019299163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.57263	26.20508	-0.36755
y	24.21432	-23.53713	0.67719
z	-1.77355	1.91814	0.14459
μ [Debye]			1.99265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41271046	Eh
Final Single Point Energy	-816.43200963
Nuclear Repulsion	1364.74754877	Eh
Dispersion correction	-0.019299163	Eh

Report data

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