Flupyradifurone_CONF22_water

Title:	Flupyradifurone_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352811
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_CONF22_water
Cl	4.939596	-2.055735	-0.610415
F	-1.043319	3.463792	1.103961
F	-1.246173	4.078541	-0.981865
O	-3.931366	-1.010307	-1.047364
O	-4.280739	-2.790545	0.249193
N	-1.036451	0.668496	0.249992
N	2.367105	-1.957651	-0.234340
C	-0.105642	0.410332	1.339631
C	-2.050124	-0.166924	0.000145
C	-0.772973	1.821409	-0.586109
C	-2.992762	0.043234	-1.150965
C	1.195084	-0.181576	0.866860
C	-2.436215	-1.298402	0.651770
C	-1.504085	3.060849	-0.114686
C	-3.602621	-1.814980	0.003010
C	2.401335	0.475048	1.075245
C	1.243123	-1.401862	0.204883
C	3.582615	-0.092700	0.629632
C	3.488409	-1.309956	-0.020870
H	-0.584016	-0.243863	2.066867
H	0.094212	1.344456	1.862335
H	0.302579	2.012857	-0.599980
H	-1.059613	1.623240	-1.619663
H	-3.511372	1.002875	-1.102346
H	-2.474388	-0.021828	-2.111358
H	-1.983574	-1.770818	1.508337
H	-2.583977	2.929364	-0.040582
H	2.422451	1.428736	1.587942
H	0.336420	-1.966060	0.018065
H	4.534513	0.395375	0.781475

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	1.734847
F2	C14	1.363733
F3	C14	1.361696
O4	C11	1.414800
O4	C15	1.363399
O5	C15	1.213333
N6	C10	1.448342
N6	C9	1.337117
N6	C8	1.456148
N7	C19	1.312403
N7	C17	1.328591
C8	H21	1.088921
C8	C12	1.505243
C8	H20	1.088892
C9	C11	1.502593
C9	C13	1.361589
C10	H22	1.092546
C10	C14	1.514258
C10	H23	1.090719
C11	H24	1.091893
C11	H25	1.093297
C12	C17	1.389107
C12	C16	1.389108
C13	C15	1.431169
C13	H26	1.077853
C14	H27	1.090388
C16	C18	1.384316
C16	H28	1.082970
C17	H29	1.084127
C18	H30	1.080455
C18	C19	1.383380

Solvation input


CPCM Dielectric	-0.06139575Eh
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	-1383.88020301	Eh
Nuclear Repulsion	1532.58889275	Eh
Electronic Energy	-2916.46909576	Eh
One Electron Energy	-4941.73974210	Eh
Two Electron Energy	2025.27064634	Eh
Potential Energy	-2763.44074207	Eh
Kinetic Energy	1379.56053906	Eh
Virial Ratio	2.00313119
Dispersion correction	-0.014413292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.74357	10.61799	1.87442
y	2.20297	1.66450	3.86747
z	2.76835	-2.31101	0.45734
μ [Debye]			10.98571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88020301	Eh
Final Single Point Energy	-1383.8946163
CPCM Dielectric	-0.06139575	Eh
Nuclear Repulsion	1532.58889275	Eh
Dispersion correction	-0.014413292	Eh

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