Prallethrin_RS_CONF61_gas

Title:	Prallethrin_RS_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416581
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF61_gas
O	0.261762	-0.661881	0.696133
O	-1.245269	0.992231	0.784672
O	4.119153	-1.034939	3.240866
C	-3.188625	-1.283876	-0.171551
C	-2.783354	-0.560521	-1.418538
C	-1.715298	-1.024650	-0.434548
C	-3.926145	-0.553145	0.922806
C	-3.623410	-2.723283	-0.314182
C	-3.103407	0.860502	-1.659871
C	-0.920283	-0.100027	0.397633
C	-3.737180	1.343914	-2.731634
C	1.163500	0.037272	1.550878
C	-4.016715	2.813290	-2.849444
C	-4.236787	0.526718	-3.884883
C	1.786002	-0.910127	2.567886
C	2.328749	0.579188	0.761030
C	3.499281	0.226260	1.305673
C	3.275069	-0.631160	2.483577
C	2.100207	1.420602	-0.439937
C	4.879318	0.602910	0.856251
C	5.206767	0.059059	-0.455402
C	5.457763	-0.387947	-1.540255
H	-2.791605	-1.178926	-2.309728
H	-1.152088	-1.894054	-0.752883
H	-3.770900	-1.046943	1.883725
H	-3.632484	0.486038	1.033142
H	-4.996411	-0.573101	0.711180
H	-3.090998	-3.235327	-1.116859
H	-3.446635	-3.279140	0.608449
H	-4.690504	-2.780078	-0.536741
H	-2.808265	1.566359	-0.894821
H	0.637933	0.862748	2.038123
H	1.606316	-1.950584	2.288443
H	1.413377	-0.775097	3.583114
H	-3.556125	3.231581	-3.748199
H	-5.089732	3.004519	-2.932933
H	-3.643517	3.371368	-1.991858
H	-4.005176	-0.533211	-3.808357
H	-5.322616	0.615427	-3.973153
H	-3.819979	0.891025	-4.826999
H	1.709371	0.813435	-1.259235
H	3.014944	1.891666	-0.793469
H	1.357907	2.194736	-0.238365
H	4.987616	1.691336	0.832898
H	5.600642	0.239188	1.592195
H	5.688680	-0.787689	-2.497681

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	C12	1.425670
O1	C10	1.342391
O2	C10	1.203513
O3	C18	1.203745
C4	C8	1.510389
C4	C7	1.508483
C4	C5	1.497486
C4	C6	1.518900
C5	H23	1.084764
C5	C6	1.524597
C5	C9	1.476476
C6	C10	1.476314
C6	H24	1.083700
C7	H25	1.091468
C7	H27	1.091171
C7	H26	1.085501
C8	H29	1.091547
C8	H30	1.091535
C8	H28	1.090845
C9	H31	1.081963
C9	C11	1.335676
C11	C13	1.500362
C11	C14	1.499133
C12	C15	1.522951
C12	H32	1.093178
C12	C16	1.508422
C13	H37	1.089120
C13	H35	1.093102
C13	H36	1.093117
C14	H38	1.087635
C14	H40	1.092717
C14	H39	1.093017
C15	C18	1.517317
C15	H34	1.089849
C15	H33	1.092212
C16	C19	1.484093
C16	C17	1.338409
C17	C20	1.499449
C17	C18	1.474075
C19	H42	1.087948
C19	H43	1.091295
C19	H41	1.092087
C20	C21	1.457199
C20	H44	1.094050
C20	H45	1.092802
C21	C22	1.199883
C22	H46	1.062912

Total SCF energy

	Value	Units
Total Energy	-964.14760080	Eh
Nuclear Repulsion	1750.98149566	Eh
Electronic Energy	-2715.12909645	Eh
One Electron Energy	-4786.58026210	Eh
Two Electron Energy	2071.45116565	Eh
Potential Energy	-1923.96986418	Eh
Kinetic Energy	959.82226338	Eh
Virial Ratio	2.00450639
Dispersion correction	-0.021068559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.02093	26.85710	-1.16383
y	3.00682	-2.92708	0.07974
z	-15.80104	14.70154	-1.09949
μ [Debye]			4.07461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1476008	Eh
Final Single Point Energy	-964.16866935
Nuclear Repulsion	1750.98149566	Eh
Dispersion correction	-0.021068559	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License