Flupyradifurone_CONF44_gas

Title:	Flupyradifurone_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352858
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_gas
Cl	4.690936	-2.273351	1.403462
F	-2.601831	3.123052	-1.037061
F	-1.142593	4.489695	-0.144217
O	-3.780030	-0.794916	0.747423
O	-3.682184	-2.881813	-0.054316
N	-0.854079	0.900321	-0.503508
N	2.363475	-1.125282	1.286356
C	0.215174	0.485033	-1.376180
C	-1.833322	0.015674	-0.192863
C	-0.754603	2.201720	0.106349
C	-3.003165	0.368857	0.687911
C	1.351789	-0.232845	-0.688807
C	-1.968723	-1.269579	-0.564619
C	-1.282680	3.307047	-0.788315
C	-3.195609	-1.795655	0.020551
C	2.464922	-0.634277	-1.423557
C	1.359310	-0.515851	0.667578
C	3.511489	-1.274569	-0.794975
C	3.398175	-1.485984	0.575098
H	0.611124	1.367912	-1.886788
H	-0.200815	-0.144924	-2.167087
H	-1.292258	2.231536	1.056098
H	0.291370	2.415043	0.344743
H	-2.684507	0.650889	1.698046
H	-3.587292	1.194672	0.275590
H	-1.313489	-1.876315	-1.167818
H	-0.765794	3.370513	-1.749808
H	2.515089	-0.446071	-2.490015
H	0.521103	-0.247001	1.299542
H	4.387031	-1.598973	-1.338020

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	1.725504
F2	C14	1.354949
F3	C14	1.353936
O4	C15	1.367980
O4	C11	1.400510
O5	C15	1.192518
N6	C10	1.440646
N6	C9	1.355735
N6	C8	1.441292
N7	C19	1.306368
N7	C17	1.327644
C8	C12	1.509876
C8	H20	1.094062
C8	H21	1.093356
C9	C13	1.344772
C9	C11	1.506331
C10	H23	1.093800
C10	H22	1.091781
C10	C14	1.516917
C11	H24	1.096110
C11	H25	1.092329
C12	C16	1.392864
C12	C17	1.385615
C13	H26	1.077641
C13	C15	1.457542
C14	H27	1.093466
C16	H28	1.084099
C16	C18	1.378547
C17	H29	1.083628
C18	C19	1.390912
C18	H30	1.080143

Total SCF energy

	Value	Units
Total Energy	-1383.84649578	Eh
Nuclear Repulsion	1537.37321699	Eh
Electronic Energy	-2921.21971277	Eh
One Electron Energy	-4952.37746824	Eh
Two Electron Energy	2031.15775547	Eh
Potential Energy	-2763.48544889	Eh
Kinetic Energy	1379.63895312	Eh
Virial Ratio	2.00304974
Dispersion correction	-0.014483768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.31751	6.13569	1.81817
y	2.45535	-0.34400	2.11135
z	-6.46916	5.05009	-1.41907
μ [Debye]			7.94788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.84649578	Eh
Final Single Point Energy	-1383.86097954
Nuclear Repulsion	1537.37321699	Eh
Dispersion correction	-0.014483768	Eh

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