Hydroprene_CONF911_gas

Title:	Hydroprene_CONF911_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350931
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_CONF911_gas
O	5.159467	-2.557282	0.204537
O	3.715180	-4.234485	0.499614
C	-2.046412	0.669299	-1.076169
C	-2.545618	2.095375	-1.330752
C	-3.522714	2.658536	-0.304313
C	-3.938379	4.086522	-0.639327
C	-4.842788	4.757108	0.395784
C	-1.222335	0.585800	0.220531
C	-3.180570	-0.350444	-1.099532
C	-5.043052	6.228739	0.048464
C	-6.190407	4.055070	0.528585
C	-0.487730	-0.705409	0.366423
C	0.840723	-0.818840	0.289523
C	1.603108	-2.060878	0.395136
C	0.838671	-3.329001	0.612549
C	2.942648	-1.965355	0.285389
C	3.925821	-3.057418	0.347904
C	6.246011	-3.478989	0.238205
C	7.523354	-2.690203	0.069463
H	-1.365643	0.426150	-1.899573
H	-3.017627	2.123869	-2.318777
H	-1.678504	2.761615	-1.397852
H	-3.071543	2.647160	0.693446
H	-4.406286	2.017535	-0.246662
H	-3.034469	4.693934	-0.759279
H	-4.438851	4.102088	-1.615109
H	-4.335598	4.705240	1.367053
H	-1.887217	0.720826	1.080597
H	-0.508864	1.414577	0.244657
H	-2.805290	-1.374085	-1.077681
H	-3.852820	-0.231549	-0.247740
H	-3.778282	-0.248355	-2.006778
H	-5.657447	6.735901	0.793855
H	-5.542385	6.337578	-0.917065
H	-4.091524	6.759368	-0.011552
H	-6.824083	4.556076	1.261943
H	-6.725770	4.058309	-0.424095
H	-6.088524	3.017345	0.846787
H	-1.092256	-1.592302	0.528022
H	1.425079	0.083873	0.133064
H	0.130749	-3.484656	-0.203960
H	0.253688	-3.260555	1.531550
H	1.480629	-4.198215	0.678913
H	3.370277	-0.981446	0.131925
H	6.135289	-4.218573	-0.558929
H	6.245948	-4.025127	1.184875
H	7.654562	-1.965292	0.872469
H	8.377254	-3.367110	0.088076
H	7.541439	-2.156011	-0.880097

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	1.338870
O1	C18	1.425221
O2	C17	1.205352
C3	C4	1.532224
C3	C9	1.525364
C3	C8	1.538670
C3	H20	1.095702
C4	H22	1.095566
C4	C5	1.524941
C4	H21	1.095353
C5	H23	1.095083
C5	H24	1.093117
C5	C6	1.524518
C6	H26	1.096752
C6	H25	1.095624
C6	C7	1.529410
C7	C11	1.525310
C7	C10	1.525265
C7	H27	1.096948
C8	H29	1.093844
C8	C12	1.492699
C8	H28	1.095451
C9	H30	1.090483
C9	H32	1.091227
C9	H31	1.091607
C10	H35	1.091135
C10	H33	1.091010
C10	H34	1.092440
C11	H36	1.091039
C11	H37	1.092805
C11	H38	1.090186
C12	C13	1.335503
C12	H39	1.085424
C13	C14	1.461179
C13	H40	1.086666
C14	C16	1.347418
C14	C15	1.496586
C15	H43	1.082611
C15	H42	1.091537
C15	H41	1.091819
C16	H44	1.083741
C16	C17	1.470761
C18	C19	1.510716
C18	H45	1.093008
C18	H46	1.092909
C19	H49	1.089657
C19	H48	1.089814
C19	H47	1.089739

Total SCF energy

	Value	Units
Total Energy	-816.41299504	Eh
Nuclear Repulsion	1344.82327192	Eh
Electronic Energy	-2161.23626697	Eh
One Electron Energy	-3774.56578981	Eh
Two Electron Energy	1613.32952285	Eh
Potential Energy	-1628.88818945	Eh
Kinetic Energy	812.47519441	Eh
Virial Ratio	2.00484667
Dispersion correction	-0.018366482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.59367	29.34798	-0.24569
y	24.57539	-23.80782	0.76757
z	-2.95373	2.83571	-0.11802
μ [Debye]			2.07036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41299504	Eh
Final Single Point Energy	-816.43136152
Nuclear Repulsion	1344.82327192	Eh
Dispersion correction	-0.018366482	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License