Hydroprene_CONF383_gas

Title:	Hydroprene_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351017
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_CONF383_gas
O	4.135117	-1.377321	0.806962
O	3.513419	-2.848837	-0.752677
C	-3.901598	-0.446740	-0.223534
C	-3.181545	0.658759	-1.002011
C	-2.663844	1.826497	-0.169987
C	-1.963769	2.873009	-1.028961
C	-1.384984	4.059493	-0.256474
C	-2.991533	-1.134608	0.805571
C	-5.178835	0.047868	0.447826
C	-0.532222	4.926803	-1.176328
C	-2.470459	4.901072	0.408361
C	-1.768020	-1.731746	0.198200
C	-0.516766	-1.428421	0.552351
C	0.694726	-2.008457	-0.022593
C	0.528462	-3.015149	-1.117562
C	1.872957	-1.591483	0.480553
C	3.219003	-2.030821	0.082393
C	5.505087	-1.683340	0.557867
C	6.343445	-0.819074	1.471112
H	-4.191595	-1.208321	-0.957870
H	-3.866396	1.043657	-1.765205
H	-2.342341	0.219605	-1.550763
H	-1.958426	1.466197	0.585988
H	-3.491284	2.285489	0.377336
H	-1.153980	2.383298	-1.580856
H	-2.659434	3.248308	-1.789393
H	-0.733013	3.661199	0.530713
H	-3.568090	-1.929994	1.291814
H	-2.715891	-0.433035	1.597721
H	-4.968354	0.757309	1.249864
H	-5.835181	0.545164	-0.267920
H	-5.738211	-0.779582	0.887195
H	-1.132756	5.342583	-1.988750
H	0.279275	4.353667	-1.627358
H	-0.085584	5.763515	-0.637034
H	-3.161849	5.302388	-0.336744
H	-3.056782	4.330984	1.129167
H	-2.038838	5.748546	0.942979
H	-1.942194	-2.460523	-0.588846
H	-0.366783	-0.695013	1.340134
H	-0.046277	-3.870095	-0.756257
H	1.474264	-3.377208	-1.500048
H	-0.035702	-2.579699	-1.944415
H	1.854177	-0.852128	1.272864
H	5.747633	-1.493308	-0.490929
H	5.691865	-2.744400	0.743192
H	6.180123	0.241383	1.279429
H	6.124252	-1.015018	2.520667
H	7.399987	-1.029442	1.305908

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	1.338405
O1	C18	1.425663
O2	C17	1.205476
C3	C4	1.531872
C3	H20	1.096975
C3	C9	1.525351
C3	C8	1.536372
C4	H22	1.094645
C4	C5	1.524431
C4	H21	1.095277
C5	H24	1.093112
C5	H23	1.094956
C5	C6	1.524181
C6	H25	1.095520
C6	H26	1.096839
C6	C7	1.529533
C7	C11	1.525948
C7	C10	1.524979
C7	H27	1.096981
C8	C12	1.490791
C8	H28	1.096125
C8	H29	1.093474
C9	H30	1.091272
C9	H32	1.091155
C9	H31	1.091048
C10	H35	1.091059
C10	H34	1.091073
C10	H33	1.092494
C11	H38	1.091020
C11	H37	1.090108
C11	H36	1.092820
C12	H39	1.086689
C12	C13	1.335315
C13	C14	1.461066
C13	H40	1.086731
C14	C16	1.347313
C14	C15	1.496673
C15	H42	1.082554
C15	H43	1.091597
C15	H41	1.091695
C16	C17	1.470846
C16	H44	1.083861
C18	H46	1.093197
C18	H45	1.093121
C18	C19	1.511230
C19	H47	1.089947
C19	H49	1.089875
C19	H48	1.089957

Total SCF energy

	Value	Units
Total Energy	-816.41404710	Eh
Nuclear Repulsion	1408.90558725	Eh
Electronic Energy	-2225.31963435	Eh
One Electron Energy	-3902.80456646	Eh
Two Electron Energy	1677.48493211	Eh
Potential Energy	-1628.89036236	Eh
Kinetic Energy	812.47631526	Eh
Virial Ratio	2.00484658
Dispersion correction	-0.019351437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.08303	18.58398	-0.49906
y	21.24683	-20.84115	0.40568
z	-0.70456	1.07336	0.36880
μ [Debye]			1.88444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4140471	Eh
Final Single Point Energy	-816.43339854
Nuclear Repulsion	1408.90558725	Eh
Dispersion correction	-0.019351437	Eh

Report data

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