Hydroprene_CONF105_gas

Title:	Hydroprene_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351131
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_CONF105_gas
O	3.834767	-1.443535	1.376469
O	3.484298	-1.586243	-0.828012
C	-4.168721	-0.307704	0.097817
C	-3.634196	1.096581	0.401908
C	-2.477724	1.578118	-0.468733
C	-2.063613	3.007406	-0.132684
C	-0.775621	3.491870	-0.807936
C	-3.258212	-1.434394	0.616551
C	-5.563816	-0.477176	0.693781
C	0.457460	2.755788	-0.290915
C	-0.858488	3.417234	-2.329371
C	-1.930997	-1.531006	-0.055232
C	-0.752106	-1.536655	0.572221
C	0.553155	-1.582606	-0.081480
C	0.576013	-1.656607	-1.576558
C	1.640039	-1.527669	0.713299
C	3.049468	-1.525185	0.294908
C	5.245580	-1.402913	1.173255
C	5.734936	-0.019849	0.795788
H	-4.253231	-0.415706	-0.991231
H	-3.341277	1.142885	1.457639
H	-4.459754	1.809000	0.295904
H	-2.773608	1.513646	-1.520669
H	-1.623480	0.911903	-0.350879
H	-2.881862	3.687204	-0.394132
H	-1.939042	3.095956	0.952283
H	-0.660721	4.547313	-0.536329
H	-3.784348	-2.384655	0.464428
H	-3.127520	-1.328385	1.698225
H	-5.543363	-0.358660	1.779491
H	-6.256407	0.265667	0.296670
H	-5.977504	-1.463408	0.477718
H	0.443320	1.695354	-0.550488
H	0.536895	2.824646	0.795319
H	1.370783	3.176184	-0.714520
H	0.016339	3.875780	-2.792593
H	-0.903562	2.384074	-2.679274
H	-1.741653	3.933977	-2.709653
H	-1.960602	-1.594665	-1.139466
H	-0.742001	-1.465967	1.656258
H	1.579942	-1.710309	-1.977731
H	0.082325	-0.779542	-2.001503
H	0.018902	-2.530570	-1.918601
H	1.484512	-1.468663	1.784167
H	5.543802	-2.135809	0.421253
H	5.670785	-1.709551	2.128785
H	5.434395	0.721576	1.535999
H	6.824572	-0.019797	0.748361
H	5.359860	0.287447	-0.178503

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	1.425952
O1	C17	1.339080
O2	C17	1.205717
C3	C4	1.533038
C3	H20	1.097648
C3	C8	1.538682
C3	C9	1.526494
C4	C5	1.525556
C4	H22	1.095593
C4	H21	1.096592
C5	C6	1.525543
C5	H23	1.094657
C5	H24	1.089709
C6	H25	1.095451
C6	H26	1.095679
C6	C7	1.532839
C7	C11	1.525517
C7	C10	1.526308
C7	H27	1.095871
C8	H28	1.096794
C8	H29	1.094686
C8	C12	1.490680
C9	H30	1.092351
C9	H32	1.091089
C9	H31	1.090502
C10	H34	1.091309
C10	H35	1.091024
C10	H33	1.091833
C11	H37	1.091734
C11	H38	1.091613
C11	H36	1.090945
C12	C13	1.335482
C12	H39	1.086505
C13	H40	1.086386
C13	C14	1.460528
C14	C15	1.497083
C14	C16	1.347594
C15	H41	1.082450
C15	H43	1.091411
C15	H42	1.092497
C16	H44	1.083711
C16	C17	1.470220
C18	C19	1.514865
C18	H45	1.091595
C18	H46	1.089892
C19	H47	1.089930
C19	H48	1.090668
C19	H49	1.088281

Total SCF energy

	Value	Units
Total Energy	-816.41025871	Eh
Nuclear Repulsion	1464.31645313	Eh
Electronic Energy	-2280.72671184	Eh
One Electron Energy	-4013.76114158	Eh
Two Electron Energy	1733.03442974	Eh
Potential Energy	-1628.89097383	Eh
Kinetic Energy	812.48071512	Eh
Virial Ratio	2.00483648
Dispersion correction	-0.021651537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.46414	15.88499	-0.57915
y	15.82927	-15.64462	0.18464
z	-3.72848	4.13488	0.40641
μ [Debye]			1.85859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41025871	Eh
Final Single Point Energy	-816.43191024
Nuclear Repulsion	1464.31645313	Eh
Dispersion correction	-0.021651537	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License