Empenthrin-EZ_CONF383_gas

Title:	Empenthrin-EZ_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459109
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF383_gas
O	-0.839097	-0.767988	0.607929
O	-0.988413	0.889945	2.106915
C	2.058950	-1.044336	1.573006
C	1.979518	-0.334053	0.254535
C	1.158549	0.166526	1.430901
C	1.487833	-2.438871	1.677453
C	3.274554	-0.855588	2.451006
C	3.066636	0.504820	-0.279473
C	-0.321011	0.149102	1.437346
C	3.450719	0.607339	-1.554316
C	2.832068	-0.134310	-2.700662
C	4.580208	1.514106	-1.944127
C	-2.261760	-0.779897	0.435537
C	-2.641354	0.150301	-0.693095
C	-2.638293	-2.164408	0.168856
C	-2.099548	-0.207161	-2.042732
C	-3.378758	1.222656	-0.407442
C	-3.825636	2.298400	-1.343591
C	-2.983916	-3.290849	-0.053967
C	-3.013618	3.578902	-1.150096
H	1.399233	-0.868466	-0.487713
H	1.531488	1.058555	1.921937
H	0.681285	-2.629798	0.975036
H	2.275783	-3.168423	1.481420
H	1.108486	-2.629342	2.683282
H	3.647866	0.167445	2.453104
H	3.038965	-1.115706	3.484218
H	4.088848	-1.502792	2.120718
H	3.600960	1.108954	0.447761
H	1.990177	-0.761552	-2.417614
H	2.481021	0.562444	-3.465556
H	3.570739	-0.777861	-3.184466
H	5.383457	0.955252	-2.431238
H	4.248539	2.269846	-2.660845
H	5.007246	2.032361	-1.086275
H	-2.749143	-0.455476	1.359080
H	-2.427153	0.482072	-2.817226
H	-1.007613	-0.197006	-2.039260
H	-2.407193	-1.211712	-2.338555
H	-3.660174	1.376160	0.630878
H	-4.881998	2.510762	-1.157343
H	-3.761083	1.976594	-2.383756
H	-3.293344	-4.290390	-0.243885
H	-1.962507	3.411346	-1.384265
H	-3.380953	4.378861	-1.793405
H	-3.066014	3.929712	-0.119057

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	1.340671
O1	C13	1.433119
O2	C9	1.201081
C3	C5	1.515620
C3	C6	1.510567
C3	C7	1.511358
C3	C4	1.499726
C4	C5	1.519344
C4	H21	1.083171
C4	C8	1.473329
C5	H22	1.084396
C5	C9	1.479677
C6	H25	1.091730
C6	H24	1.091577
C6	H23	1.086445
C7	H27	1.091188
C7	H28	1.091347
C7	H26	1.089019
C8	H29	1.085979
C8	C10	1.335386
C10	C12	1.499975
C10	C11	1.498960
C11	H30	1.087350
C11	H32	1.092639
C11	H31	1.092595
C12	H35	1.089431
C12	H34	1.093084
C12	H33	1.093071
C13	C14	1.511016
C13	C15	1.459372
C13	H36	1.093491
C14	C17	1.332407
C14	C16	1.497616
C15	C19	1.199156
C16	H39	1.091457
C16	H38	1.091988
C16	H37	1.087294
C17	H40	1.086677
C17	C18	1.494423
C18	H41	1.093475
C18	H42	1.090720
C18	C20	1.528561
C19	H43	1.063436
C20	H46	1.090346
C20	H45	1.090282
C20	H44	1.089837

Total SCF energy

	Value	Units
Total Energy	-851.99304600	Eh
Nuclear Repulsion	1570.10683057	Eh
Electronic Energy	-2422.09987657	Eh
One Electron Energy	-4272.94611937	Eh
Two Electron Energy	1850.84624280	Eh
Potential Energy	-1700.01410818	Eh
Kinetic Energy	848.02106217	Eh
Virial Ratio	2.00468383
Dispersion correction	-0.020937085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.52082	-11.12638	0.39444
y	6.56831	-6.87704	-0.30873
z	-11.46157	10.66185	-0.79972
μ [Debye]			2.39853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.993046	Eh
Final Single Point Energy	-852.01398309
Nuclear Repulsion	1570.10683057	Eh
Dispersion correction	-0.020937085	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License