Hydroprene_CONF134_gas

Title:	Hydroprene_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351107
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_CONF134_gas
O	3.428500	-0.524959	0.983083
O	3.145179	-1.351506	-1.073233
C	-4.209568	-0.201866	0.225987
C	-3.290623	0.959756	0.630152
C	-2.358314	1.460909	-0.475177
C	-1.122034	2.152031	0.085143
C	-0.214184	2.823148	-0.946452
C	-3.544446	-1.566194	0.501140
C	-5.543017	-0.139809	0.962696
C	0.972670	3.478497	-0.247587
C	0.275475	1.852113	-2.016085
C	-2.233732	-1.743673	-0.186314
C	-1.049237	-1.640093	0.421569
C	0.248972	-1.651549	-0.246901
C	0.283235	-2.040367	-1.691766
C	1.310677	-1.249034	0.478928
C	2.692999	-1.074603	0.009377
C	4.798712	-0.254969	0.694977
C	5.393640	0.440167	1.897521
H	-4.413531	-0.128308	-0.849260
H	-2.695067	0.651051	1.497332
H	-3.894891	1.800826	0.983002
H	-2.909070	2.144744	-1.130335
H	-2.049012	0.627067	-1.107641
H	-1.433941	2.904940	0.818008
H	-0.536411	1.412468	0.645283
H	-0.794276	3.611025	-1.442810
H	-4.231156	-2.360192	0.190693
H	-3.411988	-1.671370	1.582723
H	-6.076811	0.783651	0.735184
H	-6.193589	-0.973294	0.692814
H	-5.394632	-0.175017	2.044411
H	1.611571	4.008969	-0.955261
H	1.588881	2.727969	0.253847
H	0.648482	4.196895	0.507537
H	0.945260	2.349254	-2.719439
H	0.828645	1.022480	-1.569333
H	-0.545157	1.430355	-2.597762
H	-2.274447	-1.902888	-1.260116
H	-1.033006	-1.460079	1.493124
H	-0.246920	-2.981960	-1.840631
H	1.291340	-2.142323	-2.073227
H	-0.228673	-1.285541	-2.293646
H	1.144868	-0.977969	1.515261
H	4.878873	0.371167	-0.197392
H	5.326000	-1.188403	0.481206
H	4.887157	1.382947	2.104247
H	5.335384	-0.182355	2.790252
H	6.444620	0.660127	1.710889

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	1.425967
O1	C17	1.338347
O2	C17	1.205482
C3	C8	1.542559
C3	H20	1.096890
C3	C9	1.524689
C3	C4	1.535309
C4	H21	1.096352
C4	H22	1.094094
C4	C5	1.530394
C5	H24	1.091316
C5	C6	1.523153
C5	H23	1.095534
C6	H25	1.096015
C6	H26	1.097116
C6	C7	1.529306
C7	C10	1.525292
C7	C11	1.525382
C7	H27	1.097100
C8	H29	1.094728
C8	H28	1.094706
C8	C12	1.490659
C9	H32	1.092412
C9	H31	1.091228
C9	H30	1.090631
C10	H35	1.091515
C10	H34	1.092906
C10	H33	1.091053
C11	H37	1.092646
C11	H36	1.091086
C11	H38	1.090718
C12	H39	1.086305
C12	C13	1.335395
C13	H40	1.086692
C13	C14	1.460250
C14	C16	1.347614
C14	C15	1.496659
C15	H41	1.090790
C15	H42	1.082674
C15	H43	1.092736
C16	H44	1.083953
C16	C17	1.470278
C18	H45	1.093067
C18	H46	1.093174
C18	C19	1.511048
C19	H47	1.089998
C19	H49	1.089850
C19	H48	1.089906

Total SCF energy

	Value	Units
Total Energy	-816.40975142	Eh
Nuclear Repulsion	1508.03857185	Eh
Electronic Energy	-2324.44832326	Eh
One Electron Energy	-4101.17386653	Eh
Two Electron Energy	1776.72554327	Eh
Potential Energy	-1628.88658119	Eh
Kinetic Energy	812.47682977	Eh
Virial Ratio	2.00484066
Dispersion correction	-0.023858594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.55514	11.96040	-0.59474
y	13.29693	-13.02817	0.26875
z	0.03517	0.38090	0.41607
μ [Debye]			1.96733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.40975142	Eh
Final Single Point Energy	-816.43361001
Nuclear Repulsion	1508.03857185	Eh
Dispersion correction	-0.023858594	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License