Hydroprene_CONF34_gas

Title:	Hydroprene_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351033
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_CONF34_gas
O	3.520442	-0.613004	1.294838
O	3.272738	-0.981702	-0.898545
C	-4.193189	-0.329863	0.189173
C	-3.358911	0.881308	0.630492
C	-2.482316	1.481855	-0.467282
C	-1.370046	2.356874	0.092983
C	-0.532834	3.095860	-0.951701
C	-3.438532	-1.652869	0.431149
C	-5.534836	-0.377313	0.912027
C	0.505357	3.979027	-0.267038
C	0.149216	2.141515	-1.927365
C	-2.103211	-1.712334	-0.229233
C	-0.943038	-1.582866	0.419533
C	0.374727	-1.490897	-0.202816
C	0.466685	-1.731238	-1.677083
C	1.403482	-1.156831	0.601277
C	2.801254	-0.926280	0.209623
C	4.910520	-0.347488	1.123610
C	5.735341	-1.616505	1.067437
H	-4.392509	-0.240832	-0.885816
H	-2.730653	0.590618	1.480610
H	-4.019904	1.664405	1.014161
H	-3.110414	2.062882	-1.151523
H	-2.045677	0.682476	-1.068460
H	-1.803514	3.091527	0.781245
H	-0.705605	1.730000	0.700288
H	-1.206470	3.745256	-1.524473
H	-4.060337	-2.480891	0.075733
H	-3.321252	-1.789943	1.510805
H	-5.395030	-0.431302	1.994058
H	-6.127057	0.514149	0.702234
H	-6.125571	-1.244781	0.612869
H	0.040704	4.683108	0.425348
H	1.079425	4.557859	-0.992102
H	1.213543	3.373886	0.303818
H	0.776399	2.685032	-2.635644
H	0.791736	1.433067	-1.398053
H	-0.568775	1.565271	-2.511842
H	-2.107524	-1.807361	-1.311323
H	-0.968382	-1.473915	1.500286
H	1.488440	-1.749414	-2.034783
H	-0.063705	-0.944802	-2.218920
H	-0.013921	-2.676513	-1.933514
H	1.199021	-1.017805	1.656398
H	5.186961	0.247849	1.993705
H	5.076166	0.260481	0.232424
H	5.507860	-2.204208	0.180114
H	6.794912	-1.361019	1.034985
H	5.568905	-2.235539	1.948650

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	1.339054
O1	C18	1.425530
O2	C17	1.205573
C3	C8	1.542208
C3	H20	1.096930
C3	C9	1.524725
C3	C4	1.535486
C4	H21	1.096316
C4	H22	1.094237
C4	C5	1.527803
C5	C6	1.522071
C5	H24	1.091364
C5	H23	1.095575
C6	C7	1.529179
C6	H25	1.096045
C6	H26	1.096938
C7	C10	1.525316
C7	C11	1.525741
C7	H27	1.097073
C8	H29	1.094624
C8	H28	1.094798
C8	C12	1.490880
C9	H31	1.090616
C9	H30	1.092361
C9	H32	1.091313
C10	H34	1.091017
C10	H33	1.091344
C10	H35	1.092520
C11	H36	1.091068
C11	H37	1.093116
C11	H38	1.090496
C12	H39	1.086263
C12	C13	1.335538
C13	H40	1.086526
C13	C14	1.460233
C14	C15	1.496557
C14	C16	1.347777
C15	H41	1.082711
C15	H43	1.091001
C15	H42	1.092420
C16	C17	1.469800
C16	H44	1.083703
C18	H46	1.091457
C18	H45	1.089913
C18	C19	1.514559
C19	H47	1.088340
C19	H49	1.089697
C19	H48	1.090421

Total SCF energy

	Value	Units
Total Energy	-816.41013824	Eh
Nuclear Repulsion	1493.41880386	Eh
Electronic Energy	-2309.82894210	Eh
One Electron Energy	-4071.98829340	Eh
Two Electron Energy	1762.15935130	Eh
Potential Energy	-1628.89610889	Eh
Kinetic Energy	812.48597065	Eh
Virial Ratio	2.00482983
Dispersion correction	-0.023167801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.40376	12.82417	-0.57959
y	10.72741	-10.68410	0.04331
z	-1.87014	2.24160	0.37145
μ [Debye]			1.75325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41013824	Eh
Final Single Point Energy	-816.43330604
Nuclear Repulsion	1493.41880386	Eh
Dispersion correction	-0.023167801	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License