Flupyradifurone_CONF44_water

Title:	Flupyradifurone_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352796
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_CONF44_water
Cl	4.592433	-2.312964	1.462015
F	-2.637688	3.174434	-0.996500
F	-1.110049	4.513814	-0.184785
O	-3.678033	-0.873685	0.798252
O	-3.596682	-2.920877	-0.079905
N	-0.870617	0.921912	-0.541910
N	2.302931	-1.087567	1.313092
C	0.220318	0.522370	-1.403200
C	-1.808343	0.026737	-0.212654
C	-0.768900	2.220788	0.088771
C	-2.922983	0.322692	0.747644
C	1.325770	-0.211068	-0.689070
C	-1.942965	-1.259944	-0.631297
C	-1.295323	3.317553	-0.806586
C	-3.103526	-1.815286	-0.001726
C	2.425648	-0.665011	-1.412330
C	1.321077	-0.452020	0.674626
C	3.451970	-1.322040	-0.764819
C	3.322240	-1.499669	0.604455
H	0.630922	1.416110	-1.876089
H	-0.166834	-0.090338	-2.219689
H	-1.295029	2.240262	1.044196
H	0.280720	2.427579	0.307230
H	-2.549544	0.560130	1.747032
H	-3.556948	1.144572	0.411345
H	-1.314186	-1.815565	-1.307959
H	-0.816390	3.353882	-1.786187
H	2.481271	-0.503261	-2.481953
H	0.499407	-0.127874	1.301492
H	4.317358	-1.681167	-1.302560

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	1.735007
F2	C14	1.363266
F3	C14	1.360883
O4	C15	1.362584
O4	C11	1.415620
O5	C15	1.213114
N6	C10	1.447475
N6	C9	1.337564
N6	C8	1.446234
N7	C17	1.332515
N7	C19	1.308046
C8	C12	1.506631
C8	H20	1.091325
C8	H21	1.091766
C9	C13	1.359755
C9	C11	1.500728
C10	H23	1.091874
C10	H22	1.090884
C10	C14	1.510523
C11	H24	1.092982
C11	H25	1.091098
C12	C17	1.384827
C12	C16	1.392444
C13	H26	1.077937
C13	C15	1.432364
C14	H27	1.091015
C16	C18	1.379962
C16	H28	1.083213
C17	H29	1.083131
C18	C19	1.386828
C18	H30	1.080293

Solvation input


CPCM Dielectric	-0.06402925Eh
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	-1383.88162911	Eh
Nuclear Repulsion	1540.58882088	Eh
Electronic Energy	-2924.47044999	Eh
One Electron Energy	-4958.06931264	Eh
Two Electron Energy	2033.59886264	Eh
Potential Energy	-2763.46482278	Eh
Kinetic Energy	1379.58319367	Eh
Virial Ratio	2.00311575
Dispersion correction	-0.014540165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.10139	6.70072	2.59933
y	2.46439	1.19985	3.66424
z	-6.62904	4.45963	-2.16941
μ [Debye]			12.68089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88162911	Eh
Final Single Point Energy	-1383.89616927
CPCM Dielectric	-0.06402925	Eh
Nuclear Repulsion	1540.58882088	Eh
Dispersion correction	-0.014540165	Eh

Report data

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