Flupyradifurone_CONF30_water

Title:	Flupyradifurone_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352807
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_CONF30_water
Cl	4.645768	-2.573708	0.824889
F	-1.095966	3.972817	-0.493916
F	-2.960421	3.004086	0.079492
O	-2.740780	-1.798192	-0.892865
O	-4.474249	-1.889517	0.504577
N	-0.848481	1.123299	-0.034069
N	2.493322	-1.156669	1.191749
C	0.321374	1.130652	-0.892605
C	-1.746180	0.133263	-0.109019
C	-0.961971	2.134585	0.993566
C	-1.623552	-0.962456	-1.127390
C	1.406876	0.170458	-0.478953
C	-2.859122	-0.107318	0.634520
C	-1.729831	3.354462	0.546175
C	-3.472321	-1.305895	0.146080
C	2.365940	-0.228621	-1.405148
C	1.519822	-0.333382	0.806793
C	3.380608	-1.082917	-1.021683
C	3.384604	-1.504812	0.298319
H	0.726654	2.141657	-0.901741
H	0.027319	0.927874	-1.924169
H	-1.446839	1.724315	1.880741
H	0.033457	2.450276	1.309906
H	-1.657434	-0.579133	-2.150075
H	-0.703514	-1.539210	-1.004819
H	-3.265603	0.472106	1.447166
H	-1.851039	4.075079	1.355587
H	2.317796	0.123530	-2.428362
H	0.803077	-0.072611	1.576260
H	4.133510	-1.412860	-1.722786

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	1.735036
F2	C14	1.365993
F3	C14	1.361950
O4	C11	1.414799
O4	C15	1.362687
O5	C15	1.213670
N6	C10	1.446241
N6	C9	1.338526
N6	C8	1.451103
N7	C19	1.309123
N7	C17	1.331801
C8	C12	1.507115
C8	H20	1.089250
C8	H21	1.091655
C9	C13	1.359915
C9	C11	1.500905
C10	C14	1.509261
C10	H22	1.091099
C10	H23	1.091150
C11	H25	1.092767
C11	H24	1.092689
C12	C16	1.391727
C12	C17	1.385552
C13	H26	1.077661
C13	C15	1.432192
C14	H27	1.090471
C16	C18	1.380731
C16	H28	1.083187
C17	H29	1.083423
C18	C19	1.385791
C18	H30	1.080402

Solvation input


CPCM Dielectric	-0.06328033Eh
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	-1383.88053747	Eh
Nuclear Repulsion	1553.14246862	Eh
Electronic Energy	-2937.02300609	Eh
One Electron Energy	-4983.53878896	Eh
Two Electron Energy	2046.51578287	Eh
Potential Energy	-2763.45690924	Eh
Kinetic Energy	1379.57637177	Eh
Virial Ratio	2.00311992
Dispersion correction	-0.014825639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.25880	6.44936	3.19056
y	4.55876	-1.01137	3.54739
z	-3.36130	2.18735	-1.17396
μ [Debye]			12.48895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88053747	Eh
Final Single Point Energy	-1383.8953631
CPCM Dielectric	-0.06328033	Eh
Nuclear Repulsion	1553.14246862	Eh
Dispersion correction	-0.014825639	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License