Flupyradifurone_CONF57_water

Title:	Flupyradifurone_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352789
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_CONF57_water
Cl	4.617728	-2.538274	1.077204
F	-2.948802	2.965645	-0.323717
F	-1.653969	4.367348	0.740596
O	-2.681186	-1.986097	-0.739145
O	-4.343119	-1.891038	0.741427
N	-0.798469	1.043751	-0.403115
N	2.495671	-1.036726	1.191421
C	0.365176	0.903359	-1.257052
C	-1.689987	0.051612	-0.296558
C	-0.864277	2.186804	0.481017
C	-1.597734	-1.176316	-1.153583
C	1.453387	0.035173	-0.679129
C	-2.770936	-0.081821	0.516509
C	-1.647912	3.322793	-0.131663
C	-3.374660	-1.352499	0.247780
C	2.425868	-0.502861	-1.516832
C	1.540559	-0.268446	0.670035
C	3.421997	-1.301532	-0.991628
C	3.393492	-1.528282	0.375757
H	0.758591	1.901799	-1.455482
H	0.066678	0.513216	-2.232026
H	-1.302578	1.905946	1.441150
H	0.148235	2.539649	0.682700
H	-1.698622	-0.938592	-2.215365
H	-0.660880	-1.718659	-1.008013
H	-3.152499	0.607917	1.251045
H	-1.244859	3.662038	-1.086164
H	2.399614	-0.306743	-2.581699
H	0.813809	0.108298	1.379660
H	4.183487	-1.737137	-1.621974

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	1.735185
F2	C14	1.362628
F3	C14	1.360870
O4	C11	1.414699
O4	C15	1.362488
O5	C15	1.213105
N6	C10	1.446579
N6	C9	1.338095
N6	C8	1.450168
N7	C17	1.332042
N7	C19	1.308823
C8	C12	1.507297
C8	H20	1.091344
C8	H21	1.091736
C9	C13	1.359166
C9	C11	1.500270
C10	C14	1.509944
C10	H22	1.092174
C10	H23	1.091034
C11	H25	1.092255
C11	H24	1.092736
C12	C17	1.385650
C12	C16	1.391742
C13	H26	1.077438
C13	C15	1.432243
C14	H27	1.090234
C16	C18	1.380575
C16	H28	1.083094
C17	H29	1.083360
C18	C19	1.386351
C18	H30	1.080257

Solvation input


CPCM Dielectric	-0.06618770Eh
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	-1383.88044632	Eh
Nuclear Repulsion	1543.71408193	Eh
Electronic Energy	-2927.59452826	Eh
One Electron Energy	-4964.30732907	Eh
Two Electron Energy	2036.71280082	Eh
Potential Energy	-2763.47127434	Eh
Kinetic Energy	1379.59082801	Eh
Virial Ratio	2.00310934
Dispersion correction	-0.014697210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63286	5.23733	3.60447
y	2.75241	0.18334	2.93576
z	-8.93310	5.72933	-3.20377
μ [Debye]			14.35046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88044632	Eh
Final Single Point Energy	-1383.89514353
CPCM Dielectric	-0.0661877	Eh
Nuclear Repulsion	1543.71408193	Eh
Dispersion correction	-0.014697210	Eh

Report data

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