Hydroprene_CONF190_gas

Title:	Hydroprene_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351090
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_CONF190_gas
O	5.075541	-2.167650	1.072178
O	3.980604	-3.800151	0.005158
C	-2.483452	0.504973	0.206866
C	-3.402542	1.726176	0.134891
C	-3.975809	2.020642	-1.247064
C	-5.063529	3.091802	-1.244371
C	-4.650633	4.461153	-0.699528
C	-1.214987	0.700358	-0.638554
C	-2.126629	0.194101	1.655815
C	-3.446507	5.035548	-1.437328
C	-5.830115	5.425385	-0.766277
C	-0.353484	-0.515767	-0.686642
C	0.893215	-0.582673	-0.213924
C	1.752904	-1.763886	-0.234378
C	1.202241	-3.012105	-0.849172
C	2.977113	-1.636877	0.313803
C	4.018069	-2.669772	0.422584
C	6.194427	-3.024102	1.289612
C	5.998103	-3.935519	2.483556
H	-3.032379	-0.352689	-0.203176
H	-2.858215	2.598779	0.513626
H	-4.234365	1.572026	0.831154
H	-4.401365	1.099338	-1.658034
H	-3.180230	2.311484	-1.938299
H	-5.432409	3.220940	-2.268172
H	-5.917301	2.727368	-0.662708
H	-4.377831	4.345966	0.355386
H	-0.647210	1.550376	-0.246378
H	-1.500722	0.961821	-1.662004
H	-1.507953	-0.698869	1.742853
H	-1.571505	1.020677	2.105524
H	-3.023939	0.036704	2.255473
H	-2.554657	4.419715	-1.315682
H	-3.201528	6.033687	-1.071481
H	-3.646089	5.118959	-2.508260
H	-5.579941	6.394254	-0.331835
H	-6.136257	5.598208	-1.800392
H	-6.695862	5.036505	-0.228379
H	-0.808306	-1.395807	-1.132842
H	1.321875	0.309792	0.233287
H	1.902189	-3.837401	-0.819021
H	0.930382	-2.828222	-1.890269
H	0.289454	-3.312906	-0.331411
H	3.247757	-0.675309	0.734091
H	7.031135	-2.347115	1.461069
H	6.409911	-3.605814	0.391619
H	6.913545	-4.499975	2.664878
H	5.775711	-3.364529	3.384825
H	5.194936	-4.650386	2.315420

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	C17	1.338785
O1	C18	1.425726
O2	C17	1.205572
C3	C9	1.524276
C3	C4	1.530112
C3	H20	1.097743
C3	C8	1.536852
C4	C5	1.524843
C4	H21	1.095978
C4	H22	1.095661
C5	C6	1.526606
C5	H23	1.094895
C5	H24	1.093316
C6	H25	1.095864
C6	C7	1.530509
C6	H26	1.095477
C7	H27	1.095688
C7	C11	1.524919
C7	C10	1.524532
C8	H29	1.094284
C8	H28	1.094853
C8	C12	1.491127
C9	H30	1.089831
C9	H31	1.092533
C9	H32	1.090655
C10	H34	1.090935
C10	H35	1.092559
C10	H33	1.090617
C11	H36	1.090887
C11	H38	1.090908
C11	H37	1.092238
C12	H39	1.086475
C12	C13	1.334990
C13	C14	1.461078
C13	H40	1.086389
C14	C16	1.347339
C14	C15	1.496413
C15	H41	1.082566
C15	H42	1.091606
C15	H43	1.091667
C16	H44	1.083745
C16	C17	1.470474
C18	H45	1.089857
C18	C19	1.514835
C18	H46	1.091427
C19	H47	1.090652
C19	H48	1.089850
C19	H49	1.088293

Total SCF energy

	Value	Units
Total Energy	-816.41325574	Eh
Nuclear Repulsion	1366.02873723	Eh
Electronic Energy	-2182.44199297	Eh
One Electron Energy	-3817.02005925	Eh
Two Electron Energy	1634.57806628	Eh
Potential Energy	-1628.90149734	Eh
Kinetic Energy	812.48824160	Eh
Virial Ratio	2.00483086
Dispersion correction	-0.019320473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.12792	28.68187	-0.44606
y	21.31266	-20.70158	0.61109
z	-0.78610	0.97449	0.18838
μ [Debye]			1.98176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41325574	Eh
Final Single Point Energy	-816.43257621
Nuclear Repulsion	1366.02873723	Eh
Dispersion correction	-0.019320473	Eh

Report data

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