Hydroprene_CONF95_gas

Title:	Hydroprene_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350927
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_CONF95_gas
O	3.897060	-1.019343	1.314067
O	3.568635	-1.033233	-0.898862
C	-4.180937	-0.220215	0.052041
C	-3.987061	1.126474	0.757575
C	-2.609778	1.779404	0.675507
C	-2.149523	2.104065	-0.739942
C	-0.703603	2.592436	-0.838659
C	-3.187011	-1.301757	0.515525
C	-5.613462	-0.699027	0.273267
C	-0.305316	2.783302	-2.298297
C	-0.468797	3.877746	-0.051752
C	-1.855213	-1.255492	-0.157779
C	-0.676156	-1.224014	0.467500
C	0.631841	-1.174841	-0.180261
C	0.665560	-1.175883	-1.676404
C	1.710925	-1.119925	0.625295
C	3.123364	-1.056455	0.220991
C	5.309815	-0.959208	1.129858
C	5.915448	-2.319494	0.851116
H	-4.046047	-0.076742	-1.026546
H	-4.244674	0.993141	1.814517
H	-4.730952	1.825554	0.360032
H	-1.863428	1.147365	1.162811
H	-2.648066	2.699281	1.265453
H	-2.248294	1.215498	-1.370968
H	-2.818164	2.855035	-1.178930
H	-0.062284	1.811363	-0.411509
H	-3.627598	-2.281931	0.297047
H	-3.068447	-1.261461	1.603068
H	-5.798739	-0.907999	1.329362
H	-6.337006	0.053635	-0.042713
H	-5.822083	-1.612415	-0.285653
H	-0.447462	1.868547	-2.877056
H	0.742951	3.069853	-2.392866
H	-0.905445	3.565015	-2.770039
H	-0.652005	3.748657	1.015018
H	0.560109	4.223266	-0.162484
H	-1.123823	4.677610	-0.406463
H	-1.884522	-1.265572	-1.243874
H	-0.669218	-1.214362	1.554213
H	0.117278	-0.313667	-2.061915
H	0.168033	-2.067458	-2.062373
H	1.672483	-1.143708	-2.072364
H	1.546257	-1.124030	1.696494
H	5.692928	-0.556977	2.067664
H	5.560577	-0.255406	0.334018
H	7.002094	-2.233499	0.815391
H	5.663964	-3.032779	1.635911
H	5.582060	-2.719615	-0.104529

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	1.425982
O1	C17	1.339701
O2	C17	1.205353
C3	C9	1.526542
C3	H20	1.096417
C3	C8	1.540273
C3	C4	1.532624
C4	H21	1.096024
C4	H22	1.095503
C4	C5	1.526421
C5	H24	1.093470
C5	H23	1.092692
C5	C6	1.523396
C6	C7	1.529358
C6	H26	1.097154
C6	H25	1.094304
C7	H27	1.097188
C7	C10	1.524994
C7	C11	1.525247
C8	H29	1.094729
C8	H28	1.096627
C8	C12	1.493039
C9	H30	1.092398
C9	H32	1.090959
C9	H31	1.090807
C10	H33	1.091762
C10	H34	1.090834
C10	H35	1.092598
C11	H37	1.091006
C11	H36	1.090058
C11	H38	1.093006
C12	H39	1.086537
C12	C13	1.334968
C13	H40	1.086778
C13	C14	1.460434
C14	C15	1.496523
C14	C16	1.347723
C15	H43	1.082457
C15	H42	1.091518
C15	H41	1.092084
C16	C17	1.470535
C16	H44	1.083790
C18	H46	1.091595
C18	H45	1.089975
C18	C19	1.514882
C19	H48	1.089919
C19	H47	1.090629
C19	H49	1.088348

Total SCF energy

	Value	Units
Total Energy	-816.41043262	Eh
Nuclear Repulsion	1478.00606638	Eh
Electronic Energy	-2294.41649900	Eh
One Electron Energy	-4041.08802628	Eh
Two Electron Energy	1746.67152729	Eh
Potential Energy	-1628.88976806	Eh
Kinetic Energy	812.47933544	Eh
Virial Ratio	2.00483840
Dispersion correction	-0.022810059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.41875	16.86251	-0.55624
y	10.92858	-10.97738	-0.04880
z	-3.14733	3.58886	0.44152
μ [Debye]			1.80938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41043262	Eh
Final Single Point Energy	-816.43324267
Nuclear Repulsion	1478.00606638	Eh
Dispersion correction	-0.022810059	Eh

Report data

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