Flupyradifurone_CONF18_water

Title:	Flupyradifurone_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352813
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_CONF18_water
Cl	4.903435	-1.969611	1.346872
F	-0.432175	3.558002	-1.098140
F	-2.432976	3.218592	-0.318136
O	-4.004009	-0.819607	0.591691
O	-4.245944	-2.571062	-0.765998
N	-0.917126	0.779076	-0.319914
N	3.618281	-0.104004	0.069772
C	0.151066	0.457991	-1.259574
C	-1.991497	-0.011294	-0.215736
C	-0.687275	1.891946	0.577175
C	-3.064647	0.215574	0.812093
C	1.316850	-0.214101	-0.591268
C	-2.334022	-1.117994	-0.932112
C	-1.117616	3.234811	0.035924
C	-3.579567	-1.613740	-0.430616
C	1.218401	-1.480602	-0.019140
C	2.543344	0.424175	-0.511186
C	2.322424	-2.041539	0.591893
C	3.491897	-1.295037	0.597820
H	0.487516	1.373567	-1.742796
H	-0.251059	-0.170242	-2.052040
H	-1.188642	1.738393	1.533280
H	0.376847	1.951264	0.817259
H	-2.674393	0.139989	1.830155
H	-3.555491	1.182801	0.700266
H	-1.798669	-1.592234	-1.738279
H	-0.961401	4.024751	0.771229
H	0.286832	-2.031753	-0.050990
H	2.670891	1.412775	-0.937736
H	2.278154	-3.022470	1.042515

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	1.734523
F2	C14	1.363959
F3	C14	1.362275
O4	C11	1.415125
O4	C15	1.362318
O5	C15	1.213674
N6	C10	1.447784
N6	C9	1.337838
N6	C8	1.458455
N7	C17	1.331155
N7	C19	1.308957
C8	H21	1.088294
C8	H20	1.088569
C8	C12	1.502462
C9	C11	1.503181
C9	C13	1.362095
C10	H22	1.090451
C10	C14	1.510441
C10	H23	1.092481
C11	H25	1.090395
C11	H24	1.092914
C12	C16	1.393215
C12	C17	1.384954
C13	C15	1.431309
C13	H26	1.077688
C14	H27	1.090450
C16	C18	1.380898
C16	H28	1.082868
C17	H29	1.084225
C18	C19	1.387432
C18	H30	1.080391

Solvation input


CPCM Dielectric	-0.05867560Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1383.88049443	Eh
Nuclear Repulsion	1546.22675354	Eh
Electronic Energy	-2930.10724797	Eh
One Electron Energy	-4969.35502619	Eh
Two Electron Energy	2039.24777822	Eh
Potential Energy	-2763.45480283	Eh
Kinetic Energy	1379.57430840	Eh
Virial Ratio	2.00312139
Dispersion correction	-0.014684459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.09821	9.81349	1.71529
y	1.00201	1.67568	2.67770
z	-0.30195	1.45449	1.15254
μ [Debye]			8.59737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88049443	Eh
Final Single Point Energy	-1383.89517889
CPCM Dielectric	-0.0586756	Eh
Nuclear Repulsion	1546.22675354	Eh
Dispersion correction	-0.014684459	Eh

Report data

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