Hydroprene_CONF121_gas

Title:	Hydroprene_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351116
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_CONF121_gas
O	3.500191	-0.669142	1.016974
O	3.175899	-1.328480	-1.092152
C	-4.208879	-0.228250	0.243207
C	-3.310603	0.950114	0.644787
C	-2.404811	1.475162	-0.470140
C	-1.193851	2.221491	0.073475
C	-0.316852	2.905478	-0.976392
C	-3.512517	-1.579530	0.503260
C	-5.536623	-0.198349	0.992218
C	0.836754	3.637186	-0.298958
C	0.218725	1.924816	-2.014752
C	-2.202394	-1.724628	-0.192931
C	-1.015564	-1.622002	0.410930
C	0.280548	-1.622746	-0.262405
C	0.304025	-1.957180	-1.721005
C	1.352269	-1.271637	0.475707
C	2.738932	-1.115672	0.011183
C	4.878225	-0.431235	0.739201
C	5.507964	0.144301	1.986018
H	-4.424793	-0.152530	-0.829542
H	-2.696924	0.649309	1.501967
H	-3.927998	1.776454	1.009583
H	-2.985915	2.128789	-1.129813
H	-2.066582	0.646328	-1.094107
H	-1.531430	2.975508	0.793655
H	-0.578159	1.514882	0.644106
H	-0.932765	3.649440	-1.496642
H	-4.183768	-2.385498	0.189475
H	-3.372081	-1.691635	1.583067
H	-6.090986	0.715532	0.775460
H	-6.172818	-1.042961	0.722487
H	-5.378027	-0.237436	2.072321
H	0.478754	4.361549	0.434782
H	1.449588	4.175943	-1.023222
H	1.488322	2.932619	0.223434
H	-0.580271	1.453340	-2.588031
H	0.872484	2.427645	-2.729029
H	0.801809	1.131581	-1.540289
H	-2.246508	-1.866416	-1.268938
H	-0.995517	-1.464264	1.485867
H	-0.222282	-2.895866	-1.899828
H	1.308924	-2.039925	-2.115252
H	-0.217817	-1.184097	-2.289907
H	1.195556	-1.044097	1.523839
H	4.977653	0.258877	-0.102108
H	5.366951	-1.364704	0.448625
H	5.431814	-0.542522	2.828577
H	6.565591	0.336518	1.806470
H	5.041159	1.087153	2.269949

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	C18	1.425740
O1	C17	1.338103
O2	C17	1.205643
C3	C8	1.542240
C3	H20	1.096879
C3	C9	1.524735
C3	C4	1.535157
C4	H21	1.096286
C4	H22	1.094116
C4	C5	1.529443
C5	H24	1.091192
C5	C6	1.522809
C5	H23	1.095481
C6	C7	1.529440
C6	H26	1.097266
C6	H25	1.095975
C7	C10	1.524834
C7	C11	1.525363
C7	H27	1.097036
C8	H29	1.094657
C8	H28	1.094817
C8	C12	1.490690
C9	H32	1.092384
C9	H31	1.091269
C9	H30	1.090633
C10	H34	1.091047
C10	H33	1.091439
C10	H35	1.092634
C11	H38	1.092851
C11	H37	1.091068
C11	H36	1.090565
C12	H39	1.086205
C12	C13	1.335569
C13	H40	1.086634
C13	C14	1.460578
C14	C15	1.496633
C14	C16	1.347840
C15	H42	1.082635
C15	H41	1.090921
C15	H43	1.092532
C16	C17	1.470694
C16	H44	1.083935
C18	H45	1.092676
C18	C19	1.510750
C18	H46	1.093001
C19	H49	1.089722
C19	H48	1.089844
C19	H47	1.089693

Total SCF energy

	Value	Units
Total Energy	-816.41027080	Eh
Nuclear Repulsion	1499.47026209	Eh
Electronic Energy	-2315.88053289	Eh
One Electron Energy	-4084.04114456	Eh
Two Electron Energy	1768.16061167	Eh
Potential Energy	-1628.88957231	Eh
Kinetic Energy	812.47930151	Eh
Virial Ratio	2.00483824
Dispersion correction	-0.023374035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.89390	12.30757	-0.58634
y	13.33519	-13.11177	0.22342
z	0.11604	0.31921	0.43525
μ [Debye]			1.94103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4102708	Eh
Final Single Point Energy	-816.43364484
Nuclear Repulsion	1499.47026209	Eh
Dispersion correction	-0.023374035	Eh

Report data

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