pyrifenox_E_CONF50_gas

Title:	pyrifenox_E_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434404
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF50_gas
Cl	-0.280990	-1.102908	2.862182
Cl	-4.511281	-2.135849	-0.252589
O	3.302787	-0.548677	-0.217233
N	2.048020	-1.069064	-0.276200
N	0.154034	3.522690	-1.557956
C	1.434187	1.005965	0.926248
C	1.177269	-0.339660	0.290950
C	-0.219348	-0.815313	0.174050
C	1.436868	2.073273	-0.137757
C	-0.987191	-1.149979	1.285618
C	-0.816221	-0.920119	-1.078466
C	2.609530	2.549398	-0.709214
C	0.238914	2.605873	-0.607673
C	-2.305034	-1.558350	1.167867
C	-2.131565	-1.324622	-1.225313
C	-2.868608	-1.636470	-0.094978
C	2.533660	3.515138	-1.698758
C	1.282589	3.965298	-2.091387
C	4.213067	-1.429202	-0.837921
H	0.652366	1.219375	1.654737
H	2.381393	1.000871	1.465805
H	-0.233470	-0.666801	-1.953490
H	3.567911	2.170907	-0.379835
H	-0.703172	2.271536	-0.181897
H	-2.877939	-1.820445	2.045744
H	-2.579140	-1.392155	-2.206557
H	3.427198	3.913329	-2.159877
H	1.186569	4.717237	-2.866982
H	4.241977	-2.400202	-0.338882
H	5.191609	-0.959205	-0.758950
H	3.973774	-1.580842	-1.892710

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C10	1.728146
Cl2	C16	1.724122
O3	N4	1.359676
O3	C19	1.410386
N4	C7	1.269605
N5	C13	1.323176
N5	C18	1.324419
C6	C7	1.510072
C6	C9	1.507070
C6	H21	1.090113
C6	H20	1.089717
C7	C8	1.480017
C8	C11	1.391416
C8	C10	1.391822
C9	C12	1.388666
C9	C13	1.392687
C10	C14	1.384681
C11	H22	1.081405
C11	C15	1.383950
C12	C17	1.384777
C12	H23	1.081776
C13	H24	1.086551
C14	C16	1.385098
C14	H25	1.080547
C15	C16	1.384969
C15	H26	1.080613
C17	C18	1.386355
C17	H27	1.081479
C18	H28	1.084518
C19	H29	1.092116
C19	H30	1.088429
C19	H31	1.092170

Total SCF energy

	Value	Units
Total Energy	-1645.84654267	Eh
Nuclear Repulsion	1599.84100511	Eh
Electronic Energy	-3245.68754778	Eh
One Electron Energy	-5435.01670159	Eh
Two Electron Energy	2189.32915381	Eh
Potential Energy	-3287.32512738	Eh
Kinetic Energy	1641.47858470	Eh
Virial Ratio	2.00266099
Dispersion correction	-0.015372796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.61279	-22.44539	1.16740
y	10.54654	-10.64853	-0.10199
z	-10.62140	10.48071	-0.14069
μ [Debye]			2.99999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84654267	Eh
Final Single Point Energy	-1645.86191547
Nuclear Repulsion	1599.84100511	Eh
Dispersion correction	-0.015372796	Eh

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