Hydroprene_CONF373_gas

Title:	Hydroprene_CONF373_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351024
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_CONF373_gas
O	4.082689	-1.278893	0.773931
O	3.479074	-2.756365	-0.785992
C	-3.942057	-0.458351	-0.220160
C	-3.198537	0.633945	-0.995293
C	-2.651716	1.785460	-0.158997
C	-1.883621	2.793062	-1.006759
C	-1.249592	3.943593	-0.223355
C	-3.046594	-1.163418	0.811101
C	-5.211129	0.059365	0.448490
C	-0.343324	4.768712	-1.130792
C	-2.295003	4.837936	0.436181
C	-1.816516	-1.751762	0.208526
C	-0.569342	-1.433381	0.563671
C	0.649203	-1.987455	-0.020612
C	0.496429	-2.993296	-1.118468
C	1.822567	-1.547359	0.474150
C	3.173616	-1.951736	0.057881
C	5.455880	-1.545339	0.498918
C	6.286353	-0.693701	1.430467
H	-4.243446	-1.214099	-0.955842
H	-3.873581	1.037297	-1.757555
H	-2.369864	0.177298	-1.545606
H	-1.981517	1.401284	0.617065
H	-3.471538	2.283833	0.364954
H	-1.094657	2.259631	-1.548258
H	-2.546505	3.207117	-1.776288
H	-0.627273	3.506929	0.567401
H	-3.631001	-1.963721	1.279147
H	-2.779278	-0.472988	1.615861
H	-5.779909	-0.755703	0.898787
H	-4.988683	0.775023	1.241691
H	-5.862958	0.557024	-0.270940
H	0.143990	5.576558	-0.582696
H	-0.913639	5.221866	-1.945151
H	0.439523	4.155296	-1.579484
H	-2.956473	5.280100	-0.313128
H	-2.918250	4.295119	1.147095
H	-1.824422	5.657864	0.980884
H	-1.982111	-2.478005	-0.582708
H	-0.428712	-0.700697	1.353907
H	-0.069137	-2.561589	-1.946464
H	-0.070434	-3.855306	-0.761572
H	1.447422	-3.343811	-1.499093
H	1.796025	-0.811937	1.270004
H	5.679945	-1.314359	-0.545637
H	5.669193	-2.607106	0.645209
H	7.345112	-0.871747	1.243322
H	6.094593	0.368429	1.280207
H	6.087332	-0.933000	2.474862

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	1.338603
O1	C18	1.425580
O2	C17	1.205344
C3	C4	1.531915
C3	H20	1.096913
C3	C9	1.525014
C3	C8	1.537034
C4	H22	1.094564
C4	C5	1.524595
C4	H21	1.095181
C5	H24	1.093164
C5	H23	1.095002
C5	C6	1.524445
C6	H25	1.095552
C6	H26	1.096828
C6	C7	1.529522
C7	C11	1.525687
C7	C10	1.524987
C7	H27	1.096928
C8	C12	1.490751
C8	H28	1.095940
C8	H29	1.093522
C9	H31	1.091245
C9	H30	1.091153
C9	H32	1.090929
C10	H33	1.091100
C10	H35	1.091079
C10	H34	1.092606
C11	H38	1.091068
C11	H37	1.090177
C11	H36	1.092939
C12	H39	1.086693
C12	C13	1.335267
C13	C14	1.460560
C13	H40	1.086773
C14	C16	1.347315
C14	C15	1.496778
C15	H43	1.082647
C15	H41	1.091702
C15	H42	1.091682
C16	C17	1.470420
C16	H44	1.083944
C18	H46	1.092819
C18	H45	1.093001
C18	C19	1.510879
C19	H47	1.089814
C19	H49	1.089786
C19	H48	1.089711

Total SCF energy

	Value	Units
Total Energy	-816.41394431	Eh
Nuclear Repulsion	1415.17894256	Eh
Electronic Energy	-2231.59288687	Eh
One Electron Energy	-3915.35285989	Eh
Two Electron Energy	1683.75997302	Eh
Potential Energy	-1628.89435231	Eh
Kinetic Energy	812.48040800	Eh
Virial Ratio	2.00484139
Dispersion correction	-0.019500296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.50048	17.99293	-0.50755
y	20.77290	-20.37464	0.39825
z	-0.57348	0.93638	0.36290
μ [Debye]			1.88146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41394431	Eh
Final Single Point Energy	-816.43344461
Nuclear Repulsion	1415.17894256	Eh
Dispersion correction	-0.019500296	Eh

Report data

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