Flupyradifurone_CONF46_water

Title:	Flupyradifurone_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352795
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_CONF46_water
Cl	4.375648	-2.851788	1.105056
F	-0.891393	3.963196	-0.892745
F	-2.877054	3.275090	-0.334085
O	-3.597254	-1.062502	0.239130
O	-3.166170	-2.769722	-1.125450
N	-0.847031	1.226271	-0.093056
N	3.308178	-1.233229	-0.631269
C	0.400555	1.124408	-0.822472
C	-1.727479	0.223359	-0.185974
C	-1.027997	2.337320	0.816583
C	-2.989565	0.156814	0.623504
C	1.343197	0.089527	-0.262945
C	-1.659492	-0.898466	-0.952147
C	-1.641838	3.555129	0.170183
C	-2.821351	-1.693085	-0.685040
C	1.239097	-0.429788	1.021111
C	2.397916	-0.357791	-1.044355
C	2.171843	-1.351387	1.463233
C	3.181227	-1.705623	0.585045
H	0.889917	2.097099	-0.804326
H	0.196371	0.909230	-1.874269
H	-1.639110	2.052770	1.673979
H	-0.060222	2.626798	1.229058
H	-2.784120	0.137358	1.696815
H	-3.666879	0.985797	0.415839
H	-0.885387	-1.193310	-1.641988
H	-1.732233	4.383479	0.873057
H	0.439895	-0.129607	1.686865
H	2.517882	0.009096	-2.057717
H	2.112925	-1.774625	2.455377

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	1.735150
F2	C14	1.363636
F3	C14	1.363256
O4	C15	1.361525
O4	C11	1.415543
O5	C15	1.213264
N6	C8	1.448756
N6	C9	1.337780
N6	C10	1.447281
N7	C19	1.310989
N7	C17	1.328762
C8	H20	1.089005
C8	H21	1.092826
C8	C12	1.507522
C9	C11	1.500848
C9	C13	1.360197
C10	H22	1.090668
C10	C14	1.509203
C10	H23	1.091110
C11	H24	1.092970
C11	H25	1.090455
C12	C16	1.389001
C12	C17	1.386769
C13	C15	1.432718
C13	H26	1.077985
C14	H27	1.090122
C16	H28	1.082618
C16	C18	1.383774
C17	H29	1.084389
C18	H30	1.080255
C18	C19	1.384035

Solvation input


CPCM Dielectric	-0.06387737Eh
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	-1383.88097063	Eh
Nuclear Repulsion	1556.13617628	Eh
Electronic Energy	-2940.01714691	Eh
One Electron Energy	-4989.54675737	Eh
Two Electron Energy	2049.52961046	Eh
Potential Energy	-2763.46900192	Eh
Kinetic Energy	1379.58803130	Eh
Virial Ratio	2.00311175
Dispersion correction	-0.014904136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.58370	7.38360	0.79990
y	6.59846	-1.88181	4.71665
z	2.96509	-0.35781	2.60728
μ [Debye]			13.84861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88097063	Eh
Final Single Point Energy	-1383.89587476
CPCM Dielectric	-0.06387737	Eh
Nuclear Repulsion	1556.13617628	Eh
Dispersion correction	-0.014904136	Eh

Report data

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