Hydroprene_CONF546_gas

Title:	Hydroprene_CONF546_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350979
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_CONF546_gas
O	4.339580	-1.537005	-0.228317
O	3.394603	-3.281764	0.803166
C	-3.484006	0.189504	0.200181
C	-2.629778	1.151837	1.028281
C	-1.976144	2.302817	0.265837
C	-2.969673	3.270146	-0.367665
C	-2.344316	4.367585	-1.230699
C	-2.683156	-0.501498	-0.919364
C	-4.169627	-0.824912	1.110944
C	-3.436667	5.222249	-1.865802
C	-1.371552	5.244418	-0.449923
C	-1.599728	-1.397144	-0.417118
C	-0.292384	-1.164769	-0.561016
C	0.781501	-2.014484	-0.050207
C	0.392099	-3.273831	0.659242
C	2.045531	-1.594379	-0.253767
C	3.285934	-2.255994	0.179140
C	5.641330	-2.010322	0.109721
C	6.044826	-1.627024	1.518538
H	-4.273920	0.762492	-0.296636
H	-1.848946	0.578609	1.537731
H	-3.257496	1.571217	1.822150
H	-1.302373	1.912345	-0.504085
H	-1.333986	2.843818	0.965252
H	-3.675768	2.714354	-0.992727
H	-3.572805	3.734795	0.421959
H	-1.785258	3.878197	-2.037981
H	-2.264491	0.249188	-1.593896
H	-3.382130	-1.093723	-1.519560
H	-3.449058	-1.388159	1.707063
H	-4.841658	-0.325380	1.809658
H	-4.763839	-1.541825	0.541223
H	-4.129841	4.617409	-2.452786
H	-3.017194	5.980279	-2.528882
H	-4.019136	5.741749	-1.101345
H	-1.868654	5.719345	0.399484
H	-0.523247	4.679682	-0.063559
H	-0.969383	6.039621	-1.079468
H	-1.923746	-2.289281	0.109398
H	0.020088	-0.268567	-1.090420
H	-0.210289	-3.039101	1.539114
H	1.247495	-3.855303	0.978311
H	-0.225917	-3.894520	0.008014
H	2.191953	-0.663624	-0.789313
H	6.303731	-1.540360	-0.617165
H	5.702612	-3.091321	-0.028386
H	7.080850	-1.920022	1.693264
H	5.973353	-0.550178	1.671084
H	5.427871	-2.126991	2.263054

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	1.339080
O1	C18	1.425781
O2	C17	1.205579
C3	C8	1.540203
C3	H20	1.095037
C3	C9	1.525977
C3	C4	1.530209
C4	H22	1.095508
C4	H21	1.094453
C4	C5	1.527519
C5	C6	1.524516
C5	H23	1.095087
C5	H24	1.092808
C6	H26	1.096892
C6	H25	1.094613
C6	C7	1.529795
C7	H27	1.097156
C7	C10	1.525463
C7	C11	1.524702
C8	C12	1.492732
C8	H28	1.092613
C8	H29	1.095231
C9	H32	1.091620
C9	H30	1.091707
C9	H31	1.090577
C10	H35	1.092495
C10	H34	1.090982
C10	H33	1.091271
C11	H37	1.089874
C11	H38	1.091061
C11	H36	1.092776
C12	C13	1.335610
C12	H39	1.085410
C13	H40	1.086778
C13	C14	1.461564
C14	C16	1.347478
C14	C15	1.496966
C15	H43	1.091465
C15	H41	1.091854
C15	H42	1.082413
C16	H44	1.083768
C16	C17	1.470967
C18	H46	1.091507
C18	C19	1.514758
C18	H45	1.089955
C19	H49	1.088533
C19	H47	1.090744
C19	H48	1.089943

Total SCF energy

	Value	Units
Total Energy	-816.41181027	Eh
Nuclear Repulsion	1410.07904298	Eh
Electronic Energy	-2226.49085325	Eh
One Electron Energy	-3905.14312265	Eh
Two Electron Energy	1678.65226940	Eh
Potential Energy	-1628.88963887	Eh
Kinetic Energy	812.47782860	Eh
Virial Ratio	2.00484196
Dispersion correction	-0.020052407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.70656	20.27608	-0.43048
y	21.11168	-20.54057	0.57112
z	1.00234	-1.21430	-0.21196
μ [Debye]			1.89601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41181027	Eh
Final Single Point Energy	-816.43186267
Nuclear Repulsion	1410.07904298	Eh
Dispersion correction	-0.020052407	Eh

Report data

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