Hydroprene_CONF107_gas

Title:	Hydroprene_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351129
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_CONF107_gas
O	3.893968	-1.736335	1.312947
O	3.600241	-1.358292	-0.872585
C	-4.160497	-0.141400	0.107055
C	-3.912663	1.184823	0.833134
C	-2.550192	1.849590	0.651573
C	-2.209571	2.196928	-0.792289
C	-0.806566	2.772611	-0.992415
C	-3.171010	-1.251996	0.499377
C	-5.588743	-0.604434	0.383761
C	-0.503547	2.928488	-2.478793
C	-0.618162	4.101931	-0.269142
C	-1.834464	-1.183948	-0.163418
C	-0.661438	-1.291947	0.465343
C	0.653353	-1.273271	-0.170864
C	0.706776	-1.057820	-1.651194
C	1.722917	-1.455909	0.628712
C	3.138784	-1.498501	0.232510
C	5.306373	-1.820251	1.136171
C	5.966297	-0.457170	1.105762
H	-4.073135	0.024141	-0.973321
H	-4.082323	1.022455	1.903662
H	-4.688347	1.891131	0.517248
H	-1.761186	1.217869	1.066477
H	-2.548996	2.761353	1.255245
H	-2.299797	1.301589	-1.414879
H	-2.950279	2.905334	-1.183948
H	-0.090794	2.053719	-0.574051
H	-3.619706	-2.212759	0.218123
H	-3.056318	-1.282585	1.587769
H	-6.314490	0.164814	0.116732
H	-5.836673	-1.502754	-0.183523
H	-5.729562	-0.833282	1.442664
H	-1.186609	3.641826	-2.946049
H	-0.606549	1.980552	-3.010831
H	0.512655	3.288680	-2.644983
H	-0.730646	4.004805	0.810612
H	0.375194	4.513028	-0.454471
H	-1.348018	4.838872	-0.613811
H	-1.854450	-1.074878	-1.244222
H	-0.665439	-1.407922	1.545839
H	0.219704	-0.115477	-1.910434
H	0.160786	-1.850354	-2.166558
H	1.719304	-1.036521	-2.033558
H	1.545902	-1.602231	1.687892
H	5.544599	-2.383961	0.232410
H	5.658266	-2.394147	1.993505
H	5.732452	0.116138	2.002736
H	7.049262	-0.578349	1.061541
H	5.660447	0.118065	0.233852

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	1.425896
O1	C17	1.339482
O2	C17	1.205751
C3	C4	1.532149
C3	H20	1.096471
C3	C9	1.526713
C3	C8	1.538319
C4	H22	1.095601
C4	C5	1.526829
C4	H21	1.095983
C5	H24	1.093496
C5	H23	1.092587
C5	C6	1.523615
C6	C7	1.529668
C6	H26	1.097217
C6	H25	1.094254
C7	H27	1.097344
C7	C10	1.524939
C7	C11	1.525028
C8	H28	1.097040
C8	H29	1.094846
C8	C12	1.493413
C9	H32	1.092464
C9	H31	1.090990
C9	H30	1.090759
C10	H34	1.091905
C10	H35	1.090882
C10	H33	1.092590
C11	H37	1.090919
C11	H38	1.092963
C11	H36	1.089933
C12	H39	1.086477
C12	C13	1.335288
C13	H40	1.086710
C13	C14	1.460748
C14	C15	1.496880
C14	C16	1.347830
C15	H43	1.082529
C15	H42	1.091703
C15	H41	1.091996
C16	H44	1.083793
C16	C17	1.470874
C18	H46	1.090049
C18	H45	1.091469
C18	C19	1.514732
C19	H47	1.089921
C19	H48	1.090620
C19	H49	1.088424

Total SCF energy

	Value	Units
Total Energy	-816.41064058	Eh
Nuclear Repulsion	1465.11806662	Eh
Electronic Energy	-2281.52870719	Eh
One Electron Energy	-4015.28110585	Eh
Two Electron Energy	1733.75239866	Eh
Potential Energy	-1628.88419718	Eh
Kinetic Energy	812.47355660	Eh
Virial Ratio	2.00484580
Dispersion correction	-0.022197261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.76398	17.19383	-0.57016
y	15.99257	-15.96996	0.02261
z	-3.19439	3.64063	0.44624
μ [Debye]			1.84121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41064058	Eh
Final Single Point Energy	-816.43283784
Nuclear Repulsion	1465.11806662	Eh
Dispersion correction	-0.022197261	Eh

Report data

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