Hydroprene_CONF879_gas

Title:	Hydroprene_CONF879_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350936
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_CONF879_gas
O	4.284781	-3.384714	0.610521
O	4.604509	-1.218482	0.173668
C	-3.041595	-0.500761	-0.372759
C	-2.866228	0.786516	-1.185030
C	-3.247959	2.079119	-0.470904
C	-3.078302	3.301022	-1.366415
C	-3.376643	4.640993	-0.691891
C	-2.222658	-0.517644	0.930182
C	-4.507699	-0.796361	-0.073450
C	-3.004384	5.794588	-1.617092
C	-4.835343	4.756139	-0.260304
C	-0.768309	-0.253390	0.723099
C	0.178498	-1.193100	0.787425
C	1.606478	-0.986451	0.556811
C	2.063639	0.402127	0.236958
C	2.403058	-2.069576	0.644881
C	3.859465	-2.126139	0.445559
C	5.679732	-3.629702	0.450187
C	5.919673	-5.102888	0.684082
H	-2.658651	-1.317270	-0.994997
H	-3.464538	0.697563	-2.097809
H	-1.828088	0.858689	-1.525510
H	-2.633274	2.212394	0.426001
H	-4.281592	2.015908	-0.120898
H	-2.050105	3.318191	-1.744610
H	-3.719050	3.196886	-2.250199
H	-2.749801	4.712868	0.205431
H	-2.353999	-1.490851	1.411014
H	-2.633038	0.223190	1.624691
H	-4.947140	-0.049670	0.590184
H	-5.101693	-0.814652	-0.988467
H	-4.622803	-1.766740	0.411916
H	-3.598672	5.769028	-2.533523
H	-1.953030	5.753274	-1.906020
H	-3.177681	6.761062	-1.141529
H	-5.503699	4.649523	-1.118313
H	-5.113335	3.996872	0.470844
H	-5.036184	5.728189	0.192579
H	-0.491329	0.769712	0.487443
H	-0.121044	-2.209733	1.027705
H	1.561767	0.763313	-0.662850
H	3.133063	0.465313	0.081042
H	1.791288	1.081711	1.046746
H	1.942215	-3.020830	0.884437
H	6.250824	-3.023785	1.158116
H	5.999065	-3.336910	-0.553247
H	6.980463	-5.324075	0.567390
H	5.625314	-5.401804	1.689838
H	5.370297	-5.716401	-0.029575

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	1.425347
O1	C17	1.338700
O2	C17	1.205345
C3	C8	1.539025
C3	C4	1.532194
C3	H20	1.095679
C3	C9	1.525263
C4	H21	1.095013
C4	C5	1.525292
C4	H22	1.094929
C5	H23	1.095463
C5	H24	1.093113
C5	C6	1.524392
C6	H26	1.096575
C6	C7	1.529546
C6	H25	1.095680
C7	C11	1.525559
C7	H27	1.096943
C7	C10	1.524911
C8	C12	1.492597
C8	H29	1.095258
C8	H28	1.093427
C9	H30	1.091360
C9	H32	1.091084
C9	H31	1.091063
C10	H35	1.090992
C10	H33	1.092555
C10	H34	1.091115
C11	H36	1.092816
C11	H38	1.091018
C11	H37	1.090112
C12	C13	1.335528
C12	H39	1.085813
C13	C14	1.461169
C13	H40	1.086739
C14	C15	1.496480
C14	C16	1.347389
C15	H43	1.091680
C15	H41	1.091781
C15	H42	1.082576
C16	H44	1.083812
C16	C17	1.471071
C18	H46	1.092969
C18	H45	1.092907
C18	C19	1.510813
C19	H48	1.089745
C19	H47	1.089870
C19	H49	1.089733

Total SCF energy

	Value	Units
Total Energy	-816.41311629	Eh
Nuclear Repulsion	1375.19921859	Eh
Electronic Energy	-2191.61233488	Eh
One Electron Energy	-3835.30691727	Eh
Two Electron Energy	1643.69458239	Eh
Potential Energy	-1628.88711209	Eh
Kinetic Energy	812.47399580	Eh
Virial Ratio	2.00484830
Dispersion correction	-0.018927339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.60930	26.90258	-0.70672
y	18.11361	-18.40513	-0.29152
z	-5.06419	5.14193	0.07774
μ [Debye]			1.95319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41311629	Eh
Final Single Point Energy	-816.43204363
Nuclear Repulsion	1375.19921859	Eh
Dispersion correction	-0.018927339	Eh

Report data

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