Flupyradifurone_CONF3_gas

Title:	Flupyradifurone_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352870
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11ClF2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyradifurone_CONF3_gas
Cl	4.781173	-2.510244	0.782454
F	-2.086730	4.204874	0.942584
F	-1.346865	3.604101	-1.028263
O	-2.790559	-1.977508	-0.824506
O	-4.590879	-1.900984	0.502632
N	-0.854265	0.967323	-0.099281
N	2.538137	-1.237998	1.108648
C	0.285275	0.957722	-0.988755
C	-1.785811	-0.013815	-0.141032
C	-1.064189	2.103480	0.762411
C	-1.658845	-1.191159	-1.071023
C	1.410974	0.045407	-0.566932
C	-2.925836	-0.163266	0.560100
C	-1.944713	3.150613	0.105762
C	-3.570735	-1.401101	0.139962
C	2.418220	-0.279454	-1.472333
C	1.527445	-0.472463	0.713927
C	3.473050	-1.074078	-1.075450
C	3.474615	-1.520262	0.241858
H	0.663394	1.978193	-1.059123
H	-0.030258	0.706008	-2.005929
H	-1.523020	1.780787	1.699739
H	-0.102416	2.551221	1.022841
H	-1.644191	-0.877652	-2.120681
H	-0.747682	-1.766683	-0.880090
H	-3.355588	0.476822	1.313196
H	-2.934436	2.773206	-0.161712
H	2.378843	0.088260	-2.491396
H	0.771688	-0.273418	1.465650
H	4.266662	-1.343888	-1.756704

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	C19	1.726094
F2	C14	1.353479
F3	C14	1.359811
O4	C11	1.399961
O4	C15	1.367888
O5	C15	1.192521
N6	C10	1.441331
N6	C9	1.353570
N6	C8	1.445617
N7	C19	1.306900
N7	C17	1.327911
C8	C12	1.509123
C8	H20	1.090544
C8	H21	1.094333
C9	C13	1.346692
C9	C11	1.505703
C10	C14	1.517563
C10	H22	1.092355
C10	H23	1.092384
C11	H25	1.094487
C11	H24	1.095574
C12	C16	1.392778
C12	C17	1.386490
C13	H26	1.077754
C13	C15	1.457617
C14	H27	1.092488
C16	C18	1.378989
C16	H28	1.084091
C17	H29	1.084378
C18	C19	1.390821
C18	H30	1.080150

Total SCF energy

	Value	Units
Total Energy	-1383.84765299	Eh
Nuclear Repulsion	1535.68781634	Eh
Electronic Energy	-2919.53546933	Eh
One Electron Energy	-4948.89667386	Eh
Two Electron Energy	2029.36120453	Eh
Potential Energy	-2763.47725672	Eh
Kinetic Energy	1379.62960374	Eh
Virial Ratio	2.00305738
Dispersion correction	-0.014602054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.53178	7.22404	1.69226
y	1.75759	-0.18183	1.57576
z	-5.55130	4.30748	-1.24381
μ [Debye]			6.67377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.84765299	Eh
Final Single Point Energy	-1383.86225504
Nuclear Repulsion	1535.68781634	Eh
Dispersion correction	-0.014602054	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License