Flupyradifurone_CONF15_water

Title:	Flupyradifurone_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352815
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_CONF15_water
Cl	4.769319	-0.760074	1.486579
F	-0.230227	3.665745	-0.735866
F	-0.571787	2.131803	0.789777
O	-4.219200	-0.330549	0.742166
O	-4.251586	-2.496457	1.267123
N	-1.253047	0.213538	-1.209807
N	2.192602	-0.887387	1.150407
C	-0.224464	-0.664671	-1.738673
C	-2.236001	-0.277366	-0.444697
C	-1.116051	1.631872	-1.460483
C	-3.385195	0.565164	0.031674
C	1.057618	-0.678074	-0.948698
C	-2.447399	-1.550981	-0.015110
C	-0.171294	2.326036	-0.499398
C	-3.679213	-1.580929	0.714193
C	2.281815	-0.506154	-1.583711
C	1.077242	-0.862952	0.427615
C	3.451961	-0.531484	-0.846665
C	3.330712	-0.728545	0.518087
H	-0.011172	-0.351698	-2.762356
H	-0.633981	-1.672723	-1.809908
H	-0.733866	1.773159	-2.473272
H	-2.090082	2.123189	-1.421711
H	-3.073419	1.374620	0.693568
H	-3.940587	0.995765	-0.805855
H	-1.825870	-2.420163	-0.155965
H	0.867196	2.009762	-0.582135
H	2.324480	-0.348334	-2.654162
H	0.158125	-1.004358	0.983995
H	4.415230	-0.397378	-1.316953

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	1.734520
F2	C14	1.361694
F3	C14	1.363852
O4	C15	1.362284
O4	C11	1.415155
O5	C15	1.213068
N6	C10	1.446816
N6	C9	1.338872
N6	C8	1.452217
N7	C19	1.311623
N7	C17	1.329306
C8	C12	1.505980
C8	H20	1.091500
C8	H21	1.090389
C9	C13	1.360636
C9	C11	1.502476
C10	H22	1.091682
C10	H23	1.091619
C10	C14	1.515953
C11	H25	1.093313
C11	H24	1.091113
C12	C17	1.388813
C12	C16	1.389768
C13	C15	1.431833
C13	H26	1.077783
C14	H27	1.088731
C16	C18	1.383156
C16	H28	1.082863
C17	H29	1.083665
C18	H30	1.080297
C18	C19	1.384226

Solvation input


CPCM Dielectric	-0.06188702Eh
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	-1383.88027616	Eh
Nuclear Repulsion	1572.68041837	Eh
Electronic Energy	-2956.56069453	Eh
One Electron Energy	-5022.35568037	Eh
Two Electron Energy	2065.79498584	Eh
Potential Energy	-2763.45332684	Eh
Kinetic Energy	1379.57305068	Eh
Virial Ratio	2.00312214
Dispersion correction	-0.015441289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.09506	12.26816	2.17309
y	-2.35192	4.50137	2.14944
z	-13.62007	8.84485	-4.77522
μ [Debye]			14.41116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88027616	Eh
Final Single Point Energy	-1383.89571745
CPCM Dielectric	-0.06188702	Eh
Nuclear Repulsion	1572.68041837	Eh
Dispersion correction	-0.015441289	Eh

Report data

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