Hydroprene_CONF119_gas

Title:	Hydroprene_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351119
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_CONF119_gas
O	3.512167	-0.690005	1.022613
O	3.187894	-1.347582	-1.087016
C	-4.207272	-0.231589	0.244645
C	-3.314082	0.950838	0.645545
C	-2.412668	1.479785	-0.470690
C	-1.209308	2.240224	0.069918
C	-0.335947	2.923308	-0.983547
C	-3.504915	-1.579641	0.504577
C	-5.535146	-0.207239	0.993574
C	0.809486	3.671298	-0.310131
C	0.210031	1.937931	-2.012053
C	-2.194953	-1.720359	-0.192944
C	-1.007792	-1.618227	0.410375
C	0.288476	-1.621497	-0.262738
C	0.310955	-1.949411	-1.722836
C	1.361746	-1.279754	0.477520
C	2.750142	-1.131946	0.015418
C	4.892390	-0.461490	0.747930
C	5.522480	0.113019	1.995059
H	-4.423604	-0.156989	-0.828106
H	-2.697549	0.652743	1.501630
H	-3.934754	1.774322	1.011268
H	-2.999649	2.124708	-1.133702
H	-2.066206	0.651189	-1.090423
H	-1.554694	2.996590	0.783899
H	-0.588750	1.543011	0.646800
H	-0.957260	3.657147	-1.511657
H	-4.173140	-2.388609	0.191915
H	-3.362911	-1.690733	1.584284
H	-5.376358	-0.245906	2.073656
H	-6.093108	0.704493	0.776983
H	-6.167957	-1.054320	0.723622
H	1.466424	2.976973	0.219123
H	0.443537	4.398364	0.416981
H	1.418760	4.209565	-1.037748
H	0.796025	1.152263	-1.528589
H	-0.583436	1.456616	-2.584779
H	0.863566	2.439173	-2.727615
H	-2.239760	-1.861174	-1.269061
H	-0.987262	-1.462802	1.485639
H	-0.215451	-2.887342	-1.905457
H	1.315615	-2.030849	-2.117948
H	-0.211337	-1.173930	-2.288003
H	1.205597	-1.055663	1.526471
H	4.998592	0.225867	-0.094762
H	5.375891	-1.398800	0.460978
H	5.061336	1.059800	2.275129
H	5.439166	-0.570981	2.839213
H	6.581916	0.297459	1.818086

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	1.425723
O1	C17	1.338072
O2	C17	1.205606
C3	C8	1.542114
C3	H20	1.096886
C3	C9	1.524709
C3	C4	1.535136
C4	H21	1.096292
C4	H22	1.094127
C4	C5	1.529154
C5	H24	1.091181
C5	C6	1.522695
C5	H23	1.095471
C6	C7	1.529429
C6	H25	1.095970
C6	H26	1.097265
C7	C10	1.524793
C7	C11	1.525413
C7	H27	1.097019
C8	H29	1.094657
C8	H28	1.094857
C8	C12	1.490751
C9	H30	1.092376
C9	H32	1.091270
C9	H31	1.090637
C10	H35	1.091042
C10	H34	1.091437
C10	H33	1.092595
C11	H36	1.092886
C11	H38	1.091046
C11	H37	1.090536
C12	H39	1.086216
C12	C13	1.335581
C13	H40	1.086633
C13	C14	1.460617
C14	C15	1.496636
C14	C16	1.347842
C15	H42	1.082630
C15	H41	1.090948
C15	H43	1.092508
C16	C17	1.470724
C16	H44	1.083927
C18	H45	1.092643
C18	C19	1.510763
C18	H46	1.093007
C19	H47	1.089719
C19	H49	1.089836
C19	H48	1.089676

Total SCF energy

	Value	Units
Total Energy	-816.41037793	Eh
Nuclear Repulsion	1497.58735199	Eh
Electronic Energy	-2313.99772992	Eh
One Electron Energy	-4080.27349968	Eh
Two Electron Energy	1766.27576976	Eh
Potential Energy	-1628.89019653	Eh
Kinetic Energy	812.47981861	Eh
Virial Ratio	2.00483773
Dispersion correction	-0.023267322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.97848	12.39193	-0.58656
y	13.41931	-13.19463	0.22467
z	0.09911	0.33642	0.43553
μ [Debye]			1.94279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41037793	Eh
Final Single Point Energy	-816.43364525
Nuclear Repulsion	1497.58735199	Eh
Dispersion correction	-0.023267322	Eh

Report data

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