Hydroprene_CONF893_gas

Title:	Hydroprene_CONF893_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350935
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_CONF893_gas
O	4.549834	-3.109469	1.419858
O	4.573840	-2.130932	-0.587809
C	-2.679627	0.498272	0.643245
C	-2.750285	1.306175	-0.654918
C	-3.597104	2.571292	-0.558711
C	-3.643403	3.334218	-1.878242
C	-4.542028	4.575725	-1.902477
C	-2.155985	-0.928731	0.399646
C	-1.861362	1.203792	1.718965
C	-6.015907	4.227504	-1.717546
C	-4.102109	5.633518	-0.894885
C	-0.773848	-0.987875	-0.160280
C	0.270878	-1.537148	0.464649
C	1.631112	-1.623098	-0.063435
C	1.889876	-1.026667	-1.411644
C	2.549073	-2.237028	0.708677
C	3.971426	-2.457554	0.403811
C	5.937298	-3.413499	1.299135
C	6.343720	-4.205753	2.519933
H	-3.704641	0.385660	1.016732
H	-3.163080	0.673168	-1.449121
H	-1.738180	1.574213	-0.978375
H	-3.204085	3.221283	0.227412
H	-4.609002	2.293766	-0.247310
H	-2.624221	3.633116	-2.146177
H	-3.971135	2.652352	-2.670774
H	-4.434588	5.012403	-2.901759
H	-2.839019	-1.430431	-0.295256
H	-2.197558	-1.491594	1.336182
H	-2.276985	2.180171	1.967418
H	-1.834780	0.620432	2.640734
H	-0.829376	1.353662	1.397219
H	-6.219783	3.841417	-0.717292
H	-6.341877	3.473692	-2.436371
H	-6.645824	5.107439	-1.856365
H	-4.676713	6.552821	-1.017509
H	-4.247588	5.299050	0.133822
H	-3.047292	5.887357	-1.014642
H	-0.636240	-0.555415	-1.146354
H	0.113978	-1.970994	1.448444
H	1.262930	-1.511409	-2.162382
H	2.923933	-1.118704	-1.718158
H	1.621898	0.031482	-1.409948
H	2.226765	-2.624779	1.667864
H	6.516272	-2.489482	1.221991
H	6.119585	-3.984088	0.385181
H	7.404295	-4.450058	2.460815
H	6.182151	-3.640668	3.437564
H	5.788986	-5.140866	2.591766

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	1.425505
O1	C17	1.338619
O2	C17	1.205361
C3	C9	1.524628
C3	H20	1.096735
C3	C8	1.539441
C3	C4	1.530662
C4	H21	1.096292
C4	C5	1.525411
C4	H22	1.095822
C5	C6	1.524914
C5	H23	1.093134
C5	H24	1.094499
C6	C7	1.532793
C6	H25	1.095382
C6	H26	1.095653
C7	C10	1.525705
C7	H27	1.095808
C7	C11	1.525679
C8	H29	1.093455
C8	H28	1.095959
C8	C12	1.492420
C9	H32	1.091319
C9	H31	1.091180
C9	H30	1.089857
C10	H33	1.091392
C10	H35	1.091032
C10	H34	1.091420
C11	H37	1.091454
C11	H38	1.091520
C11	H36	1.091020
C12	C13	1.335548
C12	H39	1.085495
C13	H40	1.086597
C13	C14	1.461676
C14	C15	1.496782
C14	C16	1.347486
C15	H43	1.091556
C15	H42	1.082449
C15	H41	1.091624
C16	C17	1.471279
C16	H44	1.083639
C18	H45	1.093147
C18	H46	1.092754
C18	C19	1.511024
C19	H48	1.089712
C19	H47	1.089954
C19	H49	1.089645

Total SCF energy

	Value	Units
Total Energy	-816.41242728	Eh
Nuclear Repulsion	1362.64580950	Eh
Electronic Energy	-2179.05823679	Eh
One Electron Energy	-3810.27992236	Eh
Two Electron Energy	1631.22168558	Eh
Potential Energy	-1628.88457445	Eh
Kinetic Energy	812.47214717	Eh
Virial Ratio	2.00484974
Dispersion correction	-0.018906774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.38223	26.70106	-0.68117
y	21.96931	-21.92557	0.04374
z	-1.87676	2.26460	0.38783
μ [Debye]			1.99548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41242728	Eh
Final Single Point Energy	-816.43133406
Nuclear Repulsion	1362.6458095	Eh
Dispersion correction	-0.018906774	Eh

Report data

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