Hydroprene_CONF404_gas

Title:	Hydroprene_CONF404_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351012
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_CONF404_gas
O	4.062763	-1.665811	1.258572
O	3.598735	-2.627466	-0.707657
C	-3.752043	-0.179895	-0.251823
C	-2.876090	1.017220	-0.634724
C	-2.413168	1.890870	0.526400
C	-1.390352	2.949012	0.118806
C	-1.832660	3.927524	-0.971613
C	-3.018957	-1.193487	0.642150
C	-5.064630	0.246362	0.397576
C	-3.090398	4.695942	-0.582144
C	-0.696490	4.889196	-1.302704
C	-1.752896	-1.695882	0.035121
C	-0.539116	-1.535777	0.568524
C	0.718918	-1.997149	-0.014866
C	0.651416	-2.733010	-1.316701
C	1.846735	-1.721441	0.669045
C	3.226107	-2.068056	0.293333
C	5.456657	-1.904609	1.080005
C	6.115156	-0.842173	0.224630
H	-4.000675	-0.696852	-1.186830
H	-3.434506	1.627157	-1.351695
H	-1.995192	0.655278	-1.174971
H	-1.952740	1.267066	1.297770
H	-3.272660	2.367191	1.006181
H	-1.103399	3.523745	1.006649
H	-0.479534	2.440794	-0.215642
H	-2.052903	3.356619	-1.880562
H	-3.691329	-2.040850	0.817177
H	-2.819130	-0.758599	1.625254
H	-5.722672	-0.609533	0.555687
H	-4.902524	0.714797	1.369738
H	-5.600967	0.962093	-0.227542
H	-3.371821	5.409059	-1.358533
H	-2.934026	5.260162	0.340591
H	-3.945268	4.036876	-0.424225
H	-0.434103	5.500603	-0.436194
H	0.202661	4.353603	-1.611560
H	-0.970737	5.567636	-2.112051
H	-1.857749	-2.209026	-0.916964
H	-0.459385	-1.013531	1.518105
H	1.624845	-3.048004	-1.670357
H	0.195488	-2.101030	-2.081337
H	0.017162	-3.615461	-1.214669
H	1.753905	-1.185832	1.606633
H	5.623488	-2.897540	0.658754
H	5.871094	-1.892693	2.088115
H	5.947969	0.154071	0.633838
H	7.191797	-1.013577	0.194772
H	5.746140	-0.865721	-0.799181

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	1.339209
O1	C18	1.425430
O2	C17	1.205725
C3	C4	1.531989
C3	C9	1.525221
C3	H20	1.096951
C3	C8	1.537521
C4	H21	1.094486
C4	C5	1.525048
C4	H22	1.094920
C5	C6	1.527072
C5	H23	1.093681
C5	H24	1.093525
C6	H25	1.095867
C6	C7	1.530404
C6	H26	1.095322
C7	C10	1.524486
C7	H27	1.095732
C7	C11	1.524899
C8	H28	1.095784
C8	H29	1.093413
C8	C12	1.491240
C9	H31	1.091242
C9	H30	1.091135
C9	H32	1.091192
C10	H35	1.090921
C10	H33	1.091107
C10	H34	1.092811
C11	H36	1.092477
C11	H38	1.091116
C11	H37	1.091203
C12	H39	1.086636
C12	C13	1.335445
C13	H40	1.086647
C13	C14	1.461457
C14	C15	1.496938
C14	C16	1.347487
C15	H42	1.091759
C15	H43	1.091517
C15	H41	1.082524
C16	C17	1.471043
C16	H44	1.083774
C18	H46	1.090039
C18	H45	1.091420
C18	C19	1.514615
C19	H47	1.089910
C19	H48	1.090608
C19	H49	1.088539

Total SCF energy

	Value	Units
Total Energy	-816.41215171	Eh
Nuclear Repulsion	1424.47213851	Eh
Electronic Energy	-2240.88429022	Eh
One Electron Energy	-3933.97890867	Eh
Two Electron Energy	1693.09461845	Eh
Potential Energy	-1628.88931401	Eh
Kinetic Energy	812.47716230	Eh
Virial Ratio	2.00484320
Dispersion correction	-0.020423461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.48390	18.94332	-0.54058
y	21.77696	-21.46851	0.30845
z	-3.54371	3.83789	0.29419
μ [Debye]			1.74981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41215171	Eh
Final Single Point Energy	-816.43257517
Nuclear Repulsion	1424.47213851	Eh
Dispersion correction	-0.020423461	Eh

Report data

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