Flupyradifurone_CONF5_water

Title:	Flupyradifurone_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352794
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_CONF5_water
Cl	4.699568	-2.668854	-0.220423
F	-1.449958	3.812084	0.688297
F	-2.112788	4.157692	-1.366265
O	-2.678374	-2.008174	0.595247
O	-4.353246	-2.050326	-0.874616
N	-0.891669	1.053674	0.048319
N	3.139324	-1.279439	1.332571
C	0.233020	1.068523	0.966678
C	-1.741820	0.021192	0.016593
C	-1.034909	2.127621	-0.911151
C	-1.610243	-1.149121	0.947219
C	1.335348	0.113177	0.589582
C	-2.821576	-0.194698	-0.781848
C	-1.978288	3.197974	-0.409838
C	-3.395050	-1.457868	-0.424272
C	1.617542	-0.230556	-0.727686
C	2.128423	-0.450772	1.577179
C	2.661235	-1.095952	-0.998780
C	3.382284	-1.580410	0.080374
H	-0.107291	0.862106	1.983879
H	0.628822	2.083188	0.991445
H	-0.055918	2.565518	-1.114677
H	-1.411491	1.735344	-1.857215
H	-0.662538	-1.677794	0.822480
H	-1.703497	-0.852825	1.995086
H	-3.226763	0.441687	-1.552089
H	-2.967878	2.823140	-0.146122
H	1.031783	0.164018	-1.548621
H	1.938064	-0.229363	2.621560
H	2.902121	-1.381680	-2.012546

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	1.735058
F2	C14	1.364611
F3	C14	1.361581
O4	C11	1.415189
O4	C15	1.362307
O5	C15	1.213242
N6	C10	1.447226
N6	C9	1.337827
N6	C8	1.452078
N7	C19	1.310576
N7	C17	1.329828
C8	H21	1.089412
C8	H20	1.092299
C8	C12	1.506657
C9	C11	1.501003
C9	C13	1.360143
C10	C14	1.512261
C10	H23	1.091207
C10	H22	1.091604
C11	H24	1.092337
C11	H25	1.092938
C12	C17	1.386490
C12	C16	1.390317
C13	H26	1.078162
C13	C15	1.432596
C14	H27	1.090566
C16	C18	1.382641
C16	H28	1.082930
C17	H29	1.084431
C18	H30	1.080457
C18	C19	1.385346

Solvation input


CPCM Dielectric	-0.06000223Eh
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	-1383.88047554	Eh
Nuclear Repulsion	1539.12083938	Eh
Electronic Energy	-2923.00131492	Eh
One Electron Energy	-4954.60230864	Eh
Two Electron Energy	2031.60099372	Eh
Potential Energy	-2763.45143194	Eh
Kinetic Energy	1379.57095640	Eh
Virial Ratio	2.00312381
Dispersion correction	-0.014799442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.49705	8.28573	1.78868
y	2.27311	0.58963	2.86274
z	1.26191	-1.10706	0.15485
μ [Debye]			8.58910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.88047554	Eh
Final Single Point Energy	-1383.89527498
CPCM Dielectric	-0.06000223	Eh
Nuclear Repulsion	1539.12083938	Eh
Dispersion correction	-0.014799442	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License