Hydroprene_CONF472_gas

Title:	Hydroprene_CONF472_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350993
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_CONF472_gas
O	4.887266	-2.396503	0.717126
O	3.615871	-4.225254	0.557457
C	-2.747683	0.193891	0.120809
C	-3.784300	1.232272	-0.319100
C	-3.287141	2.669670	-0.431965
C	-4.403700	3.625480	-0.837972
C	-3.969179	5.074557	-1.060696
C	-1.602402	0.062552	-0.895494
C	-2.214136	0.459031	1.524485
C	-5.132011	5.898387	-1.604510
C	-3.414011	5.713528	0.208228
C	-0.756949	-1.141235	-0.649114
C	0.542526	-1.109642	-0.344759
C	1.385604	-2.273611	-0.082036
C	0.746156	-3.625541	-0.148446
C	2.681217	-2.036112	0.200678
C	3.726515	-3.026331	0.499861
C	6.023227	-3.204282	1.014823
C	7.203223	-2.284102	1.222442
H	-3.270223	-0.770478	0.144030
H	-4.621054	1.204534	0.387136
H	-4.200940	0.923976	-1.284323
H	-2.478547	2.733632	-1.167680
H	-2.858019	2.986244	0.521952
H	-4.866454	3.252919	-1.758525
H	-5.193583	3.604097	-0.077363
H	-3.173988	5.073221	-1.816313
H	-0.980856	0.962266	-0.884327
H	-2.033466	-0.007492	-1.901049
H	-1.570360	-0.351905	1.865360
H	-1.623730	1.376099	1.566737
H	-3.029739	0.558778	2.242363
H	-4.831825	6.927238	-1.808637
H	-5.955890	5.933400	-0.887831
H	-5.522150	5.478016	-2.532871
H	-2.525601	5.200277	0.576231
H	-3.136524	6.754334	0.035024
H	-4.158576	5.701469	1.008031
H	-1.270752	-2.096571	-0.712471
H	1.033181	-0.142347	-0.281196
H	-0.074380	-3.687423	0.568890
H	1.443003	-4.427863	0.058110
H	0.315273	-3.788315	-1.138261
H	3.017540	-1.005925	0.214382
H	6.212107	-3.901715	0.194765
H	5.833802	-3.803795	1.908700
H	7.034498	-1.597533	2.051621
H	8.090810	-2.873458	1.451907
H	7.414693	-1.696606	0.329318

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	1.425320
O1	C17	1.338369
O2	C17	1.205394
C3	C9	1.524886
C3	H20	1.097085
C3	C4	1.531773
C3	C8	1.536812
C4	C5	1.525129
C4	H22	1.095578
C4	H21	1.095306
C5	H23	1.095076
C5	H24	1.092851
C5	C6	1.524834
C6	H26	1.096767
C6	C7	1.529130
C6	H25	1.095610
C7	H27	1.096945
C7	C10	1.525322
C7	C11	1.525340
C8	H28	1.093586
C8	C12	1.491508
C8	H29	1.096295
C9	H31	1.091503
C9	H32	1.091103
C9	H30	1.090074
C10	H34	1.092534
C10	H33	1.091015
C10	H35	1.091226
C11	H37	1.090998
C11	H36	1.090012
C11	H38	1.092798
C12	C13	1.335015
C12	H39	1.086588
C13	C14	1.461037
C13	H40	1.086482
C14	C16	1.347199
C14	C15	1.497003
C15	H41	1.091641
C15	H43	1.091737
C15	H42	1.082581
C16	H44	1.083783
C16	C17	1.470609
C18	C19	1.510704
C18	H46	1.092847
C18	H45	1.092970
C19	H48	1.089865
C19	H47	1.089671
C19	H49	1.089744

Total SCF energy

	Value	Units
Total Energy	-816.41373432	Eh
Nuclear Repulsion	1352.98750519	Eh
Electronic Energy	-2169.40123951	Eh
One Electron Energy	-3790.92878641	Eh
Two Electron Energy	1621.52754690	Eh
Potential Energy	-1628.89455246	Eh
Kinetic Energy	812.48081814	Eh
Virial Ratio	2.00484063
Dispersion correction	-0.018584374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.26281	24.95945	-0.30336
y	26.91006	-26.18943	0.72063
z	-1.06384	0.96037	-0.10347
μ [Debye]			2.00471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41373432	Eh
Final Single Point Energy	-816.43231869
Nuclear Repulsion	1352.98750519	Eh
Dispersion correction	-0.018584374	Eh

Report data

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