pyrifenox_E_CONF62_gas

Title:	pyrifenox_E_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213081
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF62_gas
Cl	-0.194135	-2.199677	-2.108978
Cl	-4.530164	-1.921749	1.019427
O	3.252776	-0.291646	0.570963
N	1.997537	-0.757389	0.802531
N	0.186181	3.905527	-0.056942
C	1.445251	0.557490	-1.218737
C	1.154206	-0.373189	-0.065749
C	-0.243920	-0.783146	0.193954
C	1.458345	1.982714	-0.728507
C	-0.962360	-1.584545	-0.688512
C	-0.889552	-0.356498	1.350551
C	2.636164	2.663100	-0.449392
C	0.263610	2.665943	-0.513129
C	-2.277915	-1.942205	-0.445781
C	-2.203996	-0.697037	1.617465
C	-2.890297	-1.487355	0.710369
C	2.568421	3.964997	0.018243
C	1.320176	4.538870	0.203761
C	4.130027	-0.775412	1.563994
H	2.398800	0.304513	-1.683125
H	0.677591	0.441552	-1.983673
H	-0.345118	0.264362	2.048890
H	3.592865	2.181445	-0.602468
H	-0.682971	2.177669	-0.728974
H	-2.811505	-2.573959	-1.141332
H	-2.689244	-0.349761	2.518382
H	3.466165	4.526657	0.238409
H	1.230700	5.553741	0.575380
H	3.839626	-0.435021	2.560336
H	5.112680	-0.373973	1.323193
H	4.179708	-1.866354	1.563463

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	1.728086
Cl2	C16	1.724349
O3	C19	1.410571
O3	N4	1.358737
N4	C7	1.269932
N5	C18	1.324777
N5	C13	1.323129
C6	C7	1.510050
C6	C9	1.507236
C6	H20	1.090371
C6	H21	1.089895
C7	C8	1.479955
C8	C10	1.391813
C8	C11	1.391613
C9	C13	1.393047
C9	C12	1.388556
C10	C14	1.384747
C11	C15	1.383825
C11	H22	1.081459
C12	C17	1.384994
C12	H23	1.081989
C13	H24	1.086746
C14	C16	1.385129
C14	H25	1.080566
C15	C16	1.385076
C15	H26	1.080610
C17	C18	1.386313
C17	H27	1.081610
C18	H28	1.084468
C19	H29	1.092198
C19	H31	1.092073
C19	H30	1.088460

Total SCF energy

	Value	Units
Total Energy	-1645.84634998	Eh
Nuclear Repulsion	1598.41815600	Eh
Electronic Energy	-3244.26450599	Eh
One Electron Energy	-5432.17444847	Eh
Two Electron Energy	2187.90994249	Eh
Potential Energy	-3287.32106387	Eh
Kinetic Energy	1641.47471389	Eh
Virial Ratio	2.00266324
Dispersion correction	-0.015335848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.27670	-22.12273	1.15396
y	14.67541	-14.70115	-0.02574
z	5.74900	-5.57400	0.17500
μ [Debye]			2.96740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84634998	Eh
Final Single Point Energy	-1645.86168583
Nuclear Repulsion	1598.418156	Eh
Dispersion correction	-0.015335848	Eh

Report data

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