Empenthrin-EZ_CONF4_gas

Title:	Empenthrin-EZ_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420068
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF4_gas
O	-1.126135	-1.168111	-0.443761
O	-0.341576	-0.442377	1.522911
C	1.652163	1.106591	-0.347511
C	2.329605	-0.083583	0.262502
C	1.011046	-0.268391	-0.443869
C	1.077700	2.163678	0.563278
C	2.203218	1.665343	-1.636710
C	3.556942	-0.683375	-0.315398
C	-0.190237	-0.615418	0.343253
C	4.796257	-0.468029	0.127824
C	5.116071	0.443128	1.273614
C	5.977561	-1.145022	-0.497567
C	-2.367875	-1.470414	0.181216
C	-3.233456	-0.238877	0.397688
C	-3.053472	-2.440488	-0.665962
C	-4.128282	-0.353167	1.590173
C	-3.159951	0.789084	-0.442852
C	-3.907215	2.082048	-0.374583
C	-3.655694	-3.235107	-1.331874
C	-2.962303	3.263255	-0.161104
H	2.250104	-0.132502	1.344623
H	1.043952	-0.719500	-1.430076
H	0.747096	1.766106	1.519174
H	1.835135	2.924671	0.760790
H	0.226024	2.662931	0.096185
H	2.580066	0.890566	-2.303093
H	1.435377	2.225152	-2.173405
H	3.031382	2.346121	-1.431658
H	3.422976	-1.358192	-1.156033
H	5.539644	-0.117176	2.111326
H	5.869899	1.178188	0.981126
H	4.248811	0.989247	1.639763
H	5.687472	-1.806126	-1.313253
H	6.687128	-0.413441	-0.892204
H	6.523062	-1.741507	0.238163
H	-2.179856	-1.936171	1.155795
H	-4.819375	0.480421	1.684249
H	-4.724299	-1.267915	1.544956
H	-3.532640	-0.401862	2.504759
H	-2.460022	0.721098	-1.271281
H	-4.661193	2.070423	0.412950
H	-4.451133	2.224644	-1.313359
H	-4.180949	-3.938571	-1.931351
H	-2.428203	3.167535	0.784205
H	-2.216763	3.321154	-0.956085
H	-3.505470	4.208401	-0.149765

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	C9	1.341926
O1	C13	1.422639
O2	C9	1.201848
C3	C4	1.499186
C3	C6	1.508966
C3	C7	1.509271
C3	C5	1.520162
C4	C5	1.507220
C4	H21	1.086140
C4	C8	1.483265
C5	H22	1.084982
C5	C9	1.477521
C6	H23	1.086784
C6	H24	1.091709
C6	H25	1.092145
C7	H28	1.091495
C7	H26	1.089202
C7	H27	1.091333
C8	C10	1.333687
C8	H29	1.086274
C10	C12	1.498303
C10	C11	1.498440
C11	H31	1.092758
C11	H32	1.088325
C11	H30	1.093214
C12	H33	1.089290
C12	H34	1.092902
C12	H35	1.093007
C13	C14	1.520781
C13	C15	1.459040
C13	H36	1.096396
C14	C17	1.329893
C14	C16	1.495258
C15	C19	1.198970
C16	H39	1.092533
C16	H38	1.092724
C16	H37	1.086889
C17	H40	1.086654
C17	C18	1.494931
C18	C20	1.527639
C18	H42	1.094295
C18	H41	1.090333
C19	H43	1.063074
C20	H46	1.090165
C20	H44	1.089970
C20	H45	1.091411

Total SCF energy

	Value	Units
Total Energy	-851.99358638	Eh
Nuclear Repulsion	1556.13194843	Eh
Electronic Energy	-2408.12553481	Eh
One Electron Energy	-4245.11724200	Eh
Two Electron Energy	1836.99170720	Eh
Potential Energy	-1700.01067926	Eh
Kinetic Energy	848.01709288	Eh
Virial Ratio	2.00468917
Dispersion correction	-0.021263981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.08746	-10.89543	0.19202
y	16.43836	-16.08895	0.34941
z	0.44650	-0.82783	-0.38133
μ [Debye]			1.40232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99358638	Eh
Final Single Point Energy	-852.01485036
Nuclear Repulsion	1556.13194843	Eh
Dispersion correction	-0.021263981	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License