Hydroprene_CONF860_gas

Title:	Hydroprene_CONF860_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350938
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_CONF860_gas
O	4.554795	-1.372495	0.343637
O	3.662577	-3.280778	-0.409857
C	-3.063382	0.391041	-0.414924
C	-4.136183	1.392213	0.019266
C	-3.691306	2.468819	1.008619
C	-2.469371	3.277396	0.576515
C	-2.581582	3.985687	-0.775353
C	-2.469139	-0.354994	0.791741
C	-3.637239	-0.573742	-1.446799
C	-3.750786	4.963555	-0.813939
C	-1.275528	4.701600	-1.103432
C	-1.385486	-1.311439	0.416219
C	-0.083492	-1.052789	0.563168
C	1.011003	-1.936561	0.169742
C	0.652790	-3.263215	-0.423524
C	2.264641	-1.482781	0.364895
C	3.523345	-2.174279	0.048259
C	5.872609	-1.867177	0.117696
C	6.360935	-2.741334	1.254549
H	-2.243020	0.939550	-0.891819
H	-4.977115	0.840912	0.454742
H	-4.537209	1.872190	-0.879330
H	-3.482310	2.016644	1.982086
H	-4.534411	3.141770	1.186547
H	-2.258025	4.027801	1.346625
H	-1.589139	2.625525	0.556765
H	-2.747012	3.229364	-1.551596
H	-3.275325	-0.893687	1.302806
H	-2.073751	0.368059	1.508850
H	-2.876123	-1.238089	-1.856410
H	-4.424655	-1.194186	-1.012232
H	-4.075024	-0.030100	-2.284889
H	-4.711211	4.466514	-0.673582
H	-3.795119	5.486284	-1.770343
H	-3.653652	5.719688	-0.030995
H	-1.056441	5.475603	-0.364346
H	-0.432194	4.009421	-1.114489
H	-1.318745	5.183833	-2.080923
H	-1.696897	-2.253562	-0.022695
H	0.206768	-0.103919	1.007015
H	0.037837	-3.832652	0.275701
H	1.522442	-3.855849	-0.676974
H	0.057090	-3.120276	-1.327057
H	2.387107	-0.497363	0.799082
H	6.492169	-0.974692	0.030274
H	5.921376	-2.405240	-0.830592
H	5.783499	-3.660766	1.330285
H	7.402374	-3.015409	1.082785
H	6.308206	-2.215790	2.207829

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	1.425620
O1	C17	1.339401
O2	C17	1.205652
C3	H20	1.096031
C3	C9	1.524757
C3	C8	1.538094
C3	C4	1.530284
C4	H22	1.094840
C4	H21	1.095782
C4	C5	1.528337
C5	H23	1.093517
C5	H24	1.093319
C5	C6	1.527624
C6	H26	1.095506
C6	H25	1.095830
C6	C7	1.530299
C7	C10	1.524714
C7	H27	1.096332
C7	C11	1.525105
C8	H28	1.096044
C8	H29	1.092421
C8	C12	1.493354
C9	H32	1.090687
C9	H31	1.092622
C9	H30	1.090154
C10	H35	1.092782
C10	H34	1.090834
C10	H33	1.090489
C11	H36	1.092395
C11	H38	1.090828
C11	H37	1.091076
C12	C13	1.335546
C12	H39	1.084997
C13	H40	1.087017
C13	C14	1.460738
C14	C15	1.496760
C14	C16	1.347445
C15	H43	1.091633
C15	H42	1.082472
C15	H41	1.091486
C16	H44	1.083773
C16	C17	1.470634
C18	H45	1.089966
C18	H46	1.091394
C18	C19	1.514941
C19	H49	1.089825
C19	H48	1.090511
C19	H47	1.088358

Total SCF energy

	Value	Units
Total Energy	-816.41164143	Eh
Nuclear Repulsion	1408.10962368	Eh
Electronic Energy	-2224.52126512	Eh
One Electron Energy	-3901.14756822	Eh
Two Electron Energy	1676.62630310	Eh
Potential Energy	-1628.89119485	Eh
Kinetic Energy	812.47955342	Eh
Virial Ratio	2.00483961
Dispersion correction	-0.020317640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.18740	21.71974	-0.46766
y	18.91176	-18.32814	0.58362
z	-2.24697	2.42998	0.18301
μ [Debye]			1.95703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41164143	Eh
Final Single Point Energy	-816.43195907
Nuclear Repulsion	1408.10962368	Eh
Dispersion correction	-0.020317640	Eh

Report data

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