Hydroprene_CONF222_gas

Title:	Hydroprene_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351073
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_CONF222_gas
O	4.372814	-2.242894	1.246339
O	3.867953	-2.699616	-0.879296
C	-3.435779	-0.128142	0.139960
C	-2.583145	1.140764	0.159153
C	-3.179108	2.321360	-0.598874
C	-2.224694	3.508633	-0.665253
C	-2.687515	4.658603	-1.560466
C	-2.686279	-1.305288	0.784115
C	-4.781950	0.067838	0.828551
C	-3.985481	5.291152	-1.068612
C	-1.593646	5.714558	-1.677758
C	-1.428350	-1.666979	0.069342
C	-0.214382	-1.693113	0.625008
C	1.027935	-2.044552	-0.059213
C	0.946571	-2.373280	-1.517434
C	2.155574	-2.044193	0.678480
C	3.516549	-2.368404	0.225029
C	5.745486	-2.523579	0.982868
C	6.514808	-2.317007	2.266456
H	-3.626175	-0.390528	-0.909085
H	-1.600307	0.914563	-0.265656
H	-2.395877	1.429966	1.200585
H	-4.119887	2.627269	-0.134792
H	-3.431078	2.004410	-1.617698
H	-2.045140	3.891029	0.346738
H	-1.252614	3.155638	-1.026409
H	-2.868183	4.247912	-2.561471
H	-3.350919	-2.176948	0.787081
H	-2.472850	-1.075927	1.832990
H	-4.647320	0.366144	1.871015
H	-5.382929	0.835431	0.341759
H	-5.367419	-0.852944	0.822354
H	-3.868307	5.680024	-0.054079
H	-4.813971	4.582564	-1.057322
H	-4.282990	6.125053	-1.706365
H	-1.380135	6.165770	-0.705983
H	-0.662566	5.287137	-2.053224
H	-1.885631	6.518432	-2.355164
H	-1.543621	-1.918740	-0.981522
H	-0.122967	-1.436771	1.676913
H	1.912018	-2.605052	-1.948555
H	0.514087	-1.534562	-2.066209
H	0.286047	-3.228610	-1.672423
H	2.077637	-1.782894	1.727445
H	6.118424	-1.865760	0.193732
H	5.855403	-3.549804	0.623305
H	6.161018	-2.979159	3.056221
H	7.569959	-2.532013	2.098408
H	6.435773	-1.289416	2.620248

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	1.425633
O1	C17	1.338662
O2	C17	1.205288
C3	C8	1.536997
C3	H20	1.097995
C3	C4	1.528880
C3	C9	1.524710
C4	H21	1.094349
C4	H22	1.096945
C4	C5	1.524331
C5	H24	1.096334
C5	C6	1.524772
C5	H23	1.092711
C6	H25	1.096628
C6	C7	1.529065
C6	H26	1.095435
C7	C11	1.524909
C7	H27	1.096959
C7	C10	1.525370
C8	H28	1.096151
C8	H29	1.094668
C8	C12	1.491344
C9	H30	1.092631
C9	H32	1.091170
C9	H31	1.089652
C10	H34	1.090239
C10	H35	1.091161
C10	H33	1.092808
C11	H36	1.092486
C11	H37	1.091134
C11	H38	1.091030
C12	C13	1.335352
C12	H39	1.086732
C13	H40	1.086541
C13	C14	1.461171
C14	C16	1.347502
C14	C15	1.497027
C15	H41	1.082438
C15	H43	1.091743
C15	H42	1.091625
C16	H44	1.083826
C16	C17	1.470709
C18	H46	1.092934
C18	C19	1.510671
C18	H45	1.092952
C19	H47	1.089652
C19	H48	1.089868
C19	H49	1.089660

Total SCF energy

	Value	Units
Total Energy	-816.41492869	Eh
Nuclear Repulsion	1371.06980217	Eh
Electronic Energy	-2187.48473085	Eh
One Electron Energy	-3827.14339408	Eh
Two Electron Energy	1639.65866323	Eh
Potential Energy	-1628.89207421	Eh
Kinetic Energy	812.47714552	Eh
Virial Ratio	2.00484664
Dispersion correction	-0.018393906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.64092	22.10145	-0.53947
y	23.37272	-23.12740	0.24532
z	-1.71620	2.15231	0.43611
μ [Debye]			1.87027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41492869	Eh
Final Single Point Energy	-816.43332259
Nuclear Repulsion	1371.06980217	Eh
Dispersion correction	-0.018393906	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License