Flupyradifurone_CONF41_water

Title:	Flupyradifurone_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352798
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_CONF41_water
Cl	4.203211	-3.029560	0.978773
F	-0.873289	4.092231	-0.741734
F	-2.865677	3.253068	-0.494197
O	-3.462924	-1.114927	0.172036
O	-2.909511	-2.727693	-1.262502
N	-0.823198	1.317566	0.043558
N	3.130663	-1.337808	-0.683140
C	0.467704	1.307357	-0.620794
C	-1.647644	0.279612	-0.133644
C	-1.153321	2.422798	0.915467
C	-2.925006	0.109327	0.635784
C	1.365447	0.193092	-0.150358
C	-1.497529	-0.802511	-0.943905
C	-1.743516	3.610283	0.192308
C	-2.626678	-1.663604	-0.752580
C	1.346640	-0.288865	1.153410
C	2.276261	-0.377173	-1.024694
C	2.221917	-1.292976	1.523121
C	3.088913	-1.769434	0.552955
H	0.956020	2.261353	-0.425376
H	0.335885	1.246192	-1.704484
H	-1.854348	2.113112	1.691383
H	-0.256749	2.753786	1.442197
H	-2.737416	0.042893	1.711046
H	-3.640260	0.913501	0.457595
H	-0.695637	-1.024185	-1.629187
H	-1.995154	4.416682	0.881617
H	0.652278	0.105523	1.884906
H	2.319217	-0.047673	-2.056761
H	2.227849	-1.690443	2.527569

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	1.735194
F2	C14	1.364552
F3	C14	1.363135
O4	C11	1.415350
O4	C15	1.362082
O5	C15	1.213384
N6	C10	1.445941
N6	C9	1.337333
N6	C8	1.451859
N7	C19	1.309952
N7	C17	1.330219
C8	C12	1.506267
C8	H20	1.089380
C8	H21	1.093390
C9	C11	1.500890
C9	C13	1.360165
C10	C14	1.510434
C10	H22	1.090592
C10	H23	1.091256
C11	H25	1.090887
C11	H24	1.093523
C12	C17	1.385369
C12	C16	1.390125
C13	H26	1.077860
C13	C15	1.432852
C14	H27	1.090297
C16	C18	1.382402
C16	H28	1.082944
C17	H29	1.084241
C18	H30	1.080246
C18	C19	1.385610

Solvation input


CPCM Dielectric	-0.06452416Eh
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	-1383.88079884	Eh
Nuclear Repulsion	1560.62296920	Eh
Electronic Energy	-2944.50376804	Eh
One Electron Energy	-4998.71713852	Eh
Two Electron Energy	2054.21337048	Eh
Potential Energy	-2763.46095917	Eh
Kinetic Energy	1379.58016033	Eh
Virial Ratio	2.00311735
Dispersion correction	-0.015028755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.50081	7.09344	0.59263
y	7.55141	-2.63534	4.91607
z	4.15242	-1.11129	3.04114
μ [Debye]			14.77032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88079884	Eh
Final Single Point Energy	-1383.89582759
CPCM Dielectric	-0.06452416	Eh
Nuclear Repulsion	1560.6229692	Eh
Dispersion correction	-0.015028755	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License