Flupyradifurone_CONF55_water

Title:	Flupyradifurone_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352790
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_CONF55_water
Cl	4.775789	-2.614430	-0.172635
F	-1.555512	4.322752	-1.266056
F	-2.933041	3.023581	-0.168775
O	-2.745252	-1.926733	0.584230
O	-4.287342	-1.944169	-1.024834
N	-0.840596	1.082346	0.182486
N	3.296627	-1.159890	1.400721
C	0.248438	1.011959	1.137930
C	-1.722150	0.080442	0.077435
C	-0.823869	2.151762	-0.792316
C	-1.704753	-1.078664	1.030443
C	1.370248	0.094503	0.718162
C	-2.731398	-0.119446	-0.810770
C	-1.617488	3.347149	-0.317440
C	-3.359958	-1.368134	-0.496325
C	1.555486	-0.341312	-0.588196
C	2.275536	-0.353567	1.669726
C	2.612548	-1.183769	-0.884604
C	3.443960	-1.553123	0.158053
H	-0.131093	0.708163	2.115485
H	0.634754	2.022326	1.280737
H	0.207267	2.468170	-0.956177
H	-1.207963	1.802094	-1.752711
H	-0.757554	-1.622620	1.011348
H	-1.900878	-0.762001	2.058263
H	-3.048639	0.510810	-1.625341
H	-1.259392	3.755680	0.628311
H	0.884428	-0.043444	-1.383722
H	2.170377	-0.051383	2.705835
H	2.777140	-1.540086	-1.891178

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	1.734790
F2	C14	1.362173
F3	C14	1.362893
O4	C11	1.414555
O4	C15	1.362900
O5	C15	1.212922
N6	C10	1.447124
N6	C9	1.338650
N6	C8	1.450456
N7	C19	1.311702
N7	C17	1.328588
C8	H21	1.091089
C8	H20	1.091764
C8	C12	1.508770
C9	C11	1.500684
C9	C13	1.359207
C10	C14	1.511386
C10	H23	1.091858
C10	H22	1.090966
C11	H24	1.092446
C11	H25	1.093231
C12	C17	1.387727
C12	C16	1.389539
C13	H26	1.077678
C13	C15	1.432894
C14	H27	1.090677
C16	C18	1.383825
C16	H28	1.082546
C17	H29	1.084387
C18	H30	1.080390
C18	C19	1.383764

Solvation input


CPCM Dielectric	-0.06508528Eh
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	-1383.88041564	Eh
Nuclear Repulsion	1541.71184745	Eh
Electronic Energy	-2925.59226309	Eh
One Electron Energy	-4959.97337908	Eh
Two Electron Energy	2034.38111599	Eh
Potential Energy	-2763.45385036	Eh
Kinetic Energy	1379.57343472	Eh
Virial Ratio	2.00312197
Dispersion correction	-0.014725503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.84366	6.49490	2.65124
y	3.45867	-0.24336	3.21531
z	3.74803	-2.69281	1.05522
μ [Debye]			10.92701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88041564	Eh
Final Single Point Energy	-1383.89514114
CPCM Dielectric	-0.06508528	Eh
Nuclear Repulsion	1541.71184745	Eh
Dispersion correction	-0.014725503	Eh

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