Hydroprene_CONF124_gas

Title:	Hydroprene_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351113
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_CONF124_gas
O	4.022817	-0.736334	0.744446
O	3.506498	-2.319745	-0.748305
C	-4.035813	-0.531256	-0.094512
C	-3.358917	0.537324	-0.958753
C	-2.780980	1.729430	-0.204815
C	-2.081975	2.712223	-1.136750
C	-1.503662	3.950972	-0.450008
C	-3.081249	-1.150130	0.939602
C	-5.291480	-0.010934	0.597199
C	-0.412579	3.595928	0.556046
C	-0.969195	4.932371	-1.487962
C	-1.829492	-1.688741	0.334520
C	-0.601009	-1.267890	0.646019
C	0.645166	-1.755859	0.061182
C	0.548721	-2.826899	-0.979423
C	1.788139	-1.195772	0.503186
C	3.159177	-1.509466	0.074100
C	5.413255	-0.900903	0.474688
C	6.010767	-2.080634	1.214118
H	-4.342631	-1.335663	-0.774095
H	-4.084138	0.895111	-1.697385
H	-2.554418	0.069980	-1.535595
H	-2.070479	1.375235	0.546123
H	-3.570457	2.253210	0.343837
H	-1.276761	2.193412	-1.670860
H	-2.791771	3.034820	-1.906532
H	-2.318644	4.445110	0.093128
H	-3.611739	-1.962892	1.448450
H	-2.837082	-0.417337	1.713620
H	-5.809994	-0.810533	1.128781
H	-5.057776	0.765621	1.327178
H	-5.992392	0.413652	-0.123010
H	0.400669	3.049206	0.072248
H	-0.786382	2.976242	1.371502
H	0.016630	4.492974	1.004892
H	-0.150726	4.488619	-2.059514
H	-1.744082	5.227001	-2.197337
H	-0.587095	5.840790	-1.019963
H	-1.960336	-2.462714	-0.416944
H	-0.499444	-0.490095	1.398132
H	0.039515	-3.701819	-0.571025
H	1.516659	-3.136147	-1.352723
H	-0.049614	-2.475786	-1.822486
H	1.716310	-0.425015	1.261740
H	5.870806	0.029623	0.810548
H	5.584906	-0.992237	-0.599467
H	5.833315	-2.006000	2.286912
H	5.605546	-3.025728	0.857733
H	7.089770	-2.099877	1.056094

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	C18	1.425893
O1	C17	1.339019
O2	C17	1.205626
C3	C4	1.531980
C3	H20	1.096832
C3	C9	1.525090
C3	C8	1.537397
C4	H22	1.094703
C4	C5	1.524320
C4	H21	1.095233
C5	C6	1.524137
C5	H24	1.094823
C5	H23	1.092783
C6	C7	1.529889
C6	H26	1.095648
C6	H25	1.096726
C7	H27	1.096980
C7	C11	1.525171
C7	C10	1.525996
C8	C12	1.491014
C8	H28	1.095869
C8	H29	1.093484
C9	H31	1.091112
C9	H30	1.091235
C9	H32	1.090987
C10	H34	1.090279
C10	H35	1.091043
C10	H33	1.092858
C11	H37	1.091086
C11	H38	1.090985
C11	H36	1.092465
C12	H39	1.086670
C12	C13	1.335409
C13	C14	1.460514
C13	H40	1.086717
C14	C16	1.347387
C14	C15	1.496425
C15	H43	1.091806
C15	H41	1.091588
C15	H42	1.082539
C16	H44	1.083803
C16	C17	1.470464
C18	H46	1.091611
C18	H45	1.089969
C18	C19	1.515105
C19	H47	1.089930
C19	H49	1.090683
C19	H48	1.088309

Total SCF energy

	Value	Units
Total Energy	-816.41333217	Eh
Nuclear Repulsion	1435.55188237	Eh
Electronic Energy	-2251.96521453	Eh
One Electron Energy	-3956.16515428	Eh
Two Electron Energy	1704.19993975	Eh
Potential Energy	-1628.89505902	Eh
Kinetic Energy	812.48172685	Eh
Virial Ratio	2.00483901
Dispersion correction	-0.020356659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.30129	16.72739	-0.57391
y	15.37835	-15.06533	0.31301
z	-0.95908	1.29690	0.33782
μ [Debye]			1.87037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41333217	Eh
Final Single Point Energy	-816.43368882
Nuclear Repulsion	1435.55188237	Eh
Dispersion correction	-0.020356659	Eh

Report data

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