Hydroprene_CONF328_gas

Title:	Hydroprene_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351038
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_CONF328_gas
O	3.969717	-0.655045	0.532973
O	3.431757	-2.260743	-0.927867
C	-4.043089	-0.422824	-0.137291
C	-3.303344	0.606727	-0.996715
C	-2.642474	1.752273	-0.236927
C	-1.797821	2.626722	-1.157856
C	-0.992017	3.733363	-0.470062
C	-3.121441	-1.104403	0.889550
C	-5.261099	0.168705	0.562759
C	-1.884339	4.743139	0.244185
C	0.067790	3.173413	0.475537
C	-1.881733	-1.661561	0.276267
C	-0.646850	-1.249710	0.574381
C	0.587925	-1.725918	-0.042726
C	0.473604	-2.793011	-1.085438
C	1.736221	-1.152226	0.367401
C	3.097863	-1.448041	-0.102368
C	5.354168	-0.806720	0.227432
C	5.984720	-1.969155	0.966879
H	-4.400282	-1.202986	-0.820374
H	-4.005018	1.017679	-1.730284
H	-2.535190	0.090501	-1.581203
H	-2.007643	1.347378	0.554884
H	-3.403523	2.358503	0.262230
H	-1.101607	1.983143	-1.706338
H	-2.447259	3.078836	-1.915428
H	-0.464119	4.269348	-1.266850
H	-3.684340	-1.911469	1.371089
H	-2.859739	-0.400791	1.684507
H	-5.820375	-0.598329	1.101028
H	-4.976122	0.932323	1.288325
H	-5.942503	0.631480	-0.152646
H	-1.301258	5.584208	0.622472
H	-2.396306	4.296640	1.098681
H	-2.647283	5.146338	-0.424315
H	-0.379211	2.684098	1.343161
H	0.703962	2.441021	-0.025163
H	0.713546	3.967096	0.854245
H	-2.027701	-2.425915	-0.482154
H	-0.530837	-0.479403	1.332106
H	-0.131072	-2.433923	-1.920753
H	-0.037733	-3.665724	-0.675371
H	1.435228	-3.106809	-1.471021
H	1.676338	-0.382764	1.128568
H	5.809501	0.133571	0.538081
H	5.497760	-0.911162	-0.849581
H	7.058833	-1.980844	0.778128
H	5.837319	-1.880006	2.043077
H	5.578814	-2.923386	0.636523

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	1.425856
O1	C17	1.338891
O2	C17	1.205578
C3	C4	1.531603
C3	H20	1.096742
C3	C9	1.524311
C3	C8	1.538957
C4	H22	1.094612
C4	C5	1.525222
C4	H21	1.095149
C5	H23	1.092664
C5	H24	1.093558
C5	C6	1.525192
C6	C7	1.532004
C6	H26	1.095487
C6	H25	1.095327
C7	H27	1.095823
C7	C11	1.526726
C7	C10	1.525134
C8	C12	1.491113
C8	H28	1.095486
C8	H29	1.093396
C9	H31	1.091224
C9	H30	1.091267
C9	H32	1.090998
C10	H33	1.091092
C10	H34	1.091620
C10	H35	1.091579
C11	H37	1.091702
C11	H38	1.091033
C11	H36	1.091792
C12	H39	1.086621
C12	C13	1.335451
C13	C14	1.460228
C13	H40	1.086729
C14	C16	1.347557
C14	C15	1.496331
C15	H43	1.082527
C15	H41	1.091938
C15	H42	1.091443
C16	H44	1.083989
C16	C17	1.470462
C18	H46	1.091551
C18	H45	1.089944
C18	C19	1.515135
C19	H48	1.089898
C19	H47	1.090634
C19	H49	1.088325

Total SCF energy

	Value	Units
Total Energy	-816.41137175	Eh
Nuclear Repulsion	1454.93327547	Eh
Electronic Energy	-2271.34464722	Eh
One Electron Energy	-3994.94806545	Eh
Two Electron Energy	1723.60341823	Eh
Potential Energy	-1628.89730725	Eh
Kinetic Energy	812.48593550	Eh
Virial Ratio	2.00483139
Dispersion correction	-0.021462239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.52995	17.01789	-0.51206
y	14.77323	-14.43852	0.33471
z	1.55488	-1.27309	0.28179
μ [Debye]			1.71197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41137175	Eh
Final Single Point Energy	-816.43283399
Nuclear Repulsion	1454.93327547	Eh
Dispersion correction	-0.021462239	Eh

Report data

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