Hydroprene_CONF379_gas

Title:	Hydroprene_CONF379_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351020
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_CONF379_gas
O	4.104208	-1.323717	0.788359
O	3.490911	-2.807337	-0.761871
C	-3.923658	-0.452827	-0.227911
C	-3.184391	0.644010	-1.000597
C	-2.653147	1.801147	-0.162440
C	-1.915724	2.830118	-1.011310
C	-1.306764	3.993573	-0.226935
C	-3.027336	-1.157156	0.802852
C	-5.194630	0.058997	0.442152
C	-0.414475	4.836638	-1.131633
C	-2.372127	4.866612	0.429745
C	-1.798605	-1.748550	0.200402
C	-0.550564	-1.437690	0.559662
C	0.666597	-2.004937	-0.015646
C	0.509931	-3.013831	-1.110071
C	1.841622	-1.572698	0.482474
C	3.190756	-1.992408	0.074083
C	5.475238	-1.610500	0.523184
C	6.312857	-0.753233	1.443288
H	-4.222744	-1.207566	-0.965518
H	-3.859075	1.040542	-1.766742
H	-2.348861	0.193695	-1.545722
H	-1.967397	1.425907	0.604295
H	-3.477724	2.279475	0.372465
H	-1.117500	2.318928	-1.560496
H	-2.594094	3.230745	-1.774342
H	-0.677931	3.569857	0.565677
H	-3.612124	-1.956109	1.272804
H	-2.758010	-0.466037	1.606200
H	-5.840183	0.570608	-0.272860
H	-5.769232	-0.760583	0.876287
H	-4.974395	0.761067	1.247786
H	-0.990698	5.276536	-1.948903
H	0.382985	4.239151	-1.575994
H	0.053255	5.655115	-0.582299
H	-3.044249	5.289448	-0.321074
H	-2.981972	4.313119	1.144006
H	-1.920318	5.699994	0.969822
H	-1.965263	-2.476956	-0.588545
H	-0.408438	-0.705391	1.349973
H	-0.052698	-2.582341	-1.940068
H	-0.061851	-3.871217	-0.750083
H	1.459235	-3.371113	-1.488275
H	1.817896	-0.833347	1.274696
H	5.705955	-1.400145	-0.524086
H	5.675513	-2.671984	0.688617
H	6.107278	-0.970838	2.491006
H	7.369661	-0.949289	1.263279
H	6.136329	0.308468	1.272820

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	1.338556
O1	C18	1.425583
O2	C17	1.205413
C3	C4	1.531865
C3	H20	1.096881
C3	C9	1.525227
C3	C8	1.536862
C4	H22	1.094557
C4	C5	1.524367
C4	H21	1.095178
C5	H24	1.093091
C5	H23	1.094961
C5	C6	1.524190
C6	H25	1.095483
C6	H26	1.096771
C6	C7	1.529609
C7	C11	1.525917
C7	C10	1.524932
C7	H27	1.096905
C8	C12	1.490796
C8	H28	1.095973
C8	H29	1.093412
C9	H32	1.091078
C9	H31	1.091033
C9	H30	1.090746
C10	H35	1.091075
C10	H34	1.091050
C10	H33	1.092462
C11	H38	1.091027
C11	H37	1.090153
C11	H36	1.092825
C12	H39	1.086640
C12	C13	1.335406
C13	C14	1.460900
C13	H40	1.086763
C14	C16	1.347456
C14	C15	1.496722
C15	H43	1.082528
C15	H41	1.091618
C15	H42	1.091621
C16	C17	1.470749
C16	H44	1.083890
C18	H46	1.092807
C18	H45	1.092819
C18	C19	1.510994
C19	H48	1.089805
C19	H47	1.089646
C19	H49	1.089693

Total SCF energy

	Value	Units
Total Energy	-816.41400333	Eh
Nuclear Repulsion	1412.41934882	Eh
Electronic Energy	-2228.83335215	Eh
One Electron Energy	-3909.83385659	Eh
Two Electron Energy	1681.00050444	Eh
Potential Energy	-1628.89499947	Eh
Kinetic Energy	812.48099614	Eh
Virial Ratio	2.00484074
Dispersion correction	-0.019430397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.71796	18.21336	-0.50460
y	21.00583	-20.60394	0.40188
z	-0.63832	0.99968	0.36136
μ [Debye]			1.87941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41400333	Eh
Final Single Point Energy	-816.43343372
Nuclear Repulsion	1412.41934882	Eh
Dispersion correction	-0.019430397	Eh

Report data

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