Flupyradifurone_CONF54_water

Title:	Flupyradifurone_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352791
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_CONF54_water
Cl	4.381996	-2.102376	-0.879927
F	-1.108979	4.315837	-0.567839
F	0.562030	3.011611	-0.043576
O	-3.639051	-0.933685	-1.109484
O	-3.175212	-3.080803	-0.728842
N	-1.320866	0.977591	0.854331
N	2.199755	-0.684834	-0.873623
C	-0.240527	0.580262	1.735483
C	-2.036661	0.025269	0.246114
C	-1.603317	2.384902	0.658844
C	-3.169392	0.332864	-0.687758
C	0.920710	-0.111395	1.067621
C	-1.915211	-1.325969	0.333641
C	-0.748950	3.011015	-0.419588
C	-2.917491	-1.917402	-0.502588
C	1.818093	-0.827809	1.853384
C	1.159959	-0.085620	-0.296858
C	2.901673	-1.454995	1.270497
C	3.032671	-1.337024	-0.103153
H	-0.637650	-0.077495	2.514237
H	0.118993	1.470171	2.251202
H	-2.650753	2.524545	0.393152
H	-1.449547	2.914214	1.601346
H	-3.977578	0.873507	-0.188845
H	-2.845136	0.915761	-1.553217
H	-1.208803	-1.904296	0.906459
H	-0.828774	2.511218	-1.385836
H	1.668878	-0.900223	2.923814
H	0.488754	0.418833	-0.979002
H	3.610876	-2.017070	1.860047

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	1.734883
F2	C14	1.361675
F3	C14	1.363838
O4	C15	1.362597
O4	C11	1.415125
O5	C15	1.212894
N6	C10	1.448626
N6	C9	1.337613
N6	C8	1.449632
N7	C19	1.308711
N7	C17	1.331500
C8	C12	1.507614
C8	H21	1.089568
C8	H20	1.093988
C9	C13	1.359506
C9	C11	1.499937
C10	C14	1.511614
C10	H22	1.089594
C10	H23	1.091845
C11	H24	1.092874
C11	H25	1.092671
C12	C17	1.385535
C12	C16	1.391391
C13	C15	1.433052
C13	H26	1.077773
C14	H27	1.090781
C16	C18	1.381038
C16	H28	1.083203
C17	H29	1.081808
C18	H30	1.080031
C18	C19	1.384916

Solvation input


CPCM Dielectric	-0.06444079Eh
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	-1383.88091295	Eh
Nuclear Repulsion	1571.16986006	Eh
Electronic Energy	-2955.05077302	Eh
One Electron Energy	-5019.63086372	Eh
Two Electron Energy	2064.58009070	Eh
Potential Energy	-2763.46308223	Eh
Kinetic Energy	1379.58216927	Eh
Virial Ratio	2.00311598
Dispersion correction	-0.015339123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.87524	12.79495	-0.08029
y	2.22334	1.28972	3.51306
z	9.60137	-6.55129	3.05008
μ [Debye]			11.82715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88091295	Eh
Final Single Point Energy	-1383.89625208
CPCM Dielectric	-0.06444079	Eh
Nuclear Repulsion	1571.16986006	Eh
Dispersion correction	-0.015339123	Eh

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