Flupyradifurone_CONF11_water

Title:	Flupyradifurone_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352818
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_CONF11_water
Cl	4.899707	-1.138853	-0.676760
F	-0.936009	3.422194	-1.424612
F	0.708657	2.216638	-0.656039
O	-3.449460	-2.209311	0.378241
O	-4.853331	-1.695410	-1.274794
N	-1.387926	0.681036	0.920502
N	3.368283	-0.022852	1.107570
C	-0.303392	0.308049	1.811040
C	-2.276485	-0.221142	0.483481
C	-1.414384	2.023649	0.382233
C	-2.399941	-1.587832	1.096413
C	0.970958	-0.092983	1.112818
C	-3.226688	-0.106788	-0.482210
C	-0.632268	2.199989	-0.901529
C	-3.945546	-1.345215	-0.550864
C	0.998217	-0.851362	-0.052973
C	2.191630	0.295776	1.640400
C	2.211089	-1.187682	-0.623278
C	3.358236	-0.740717	0.011946
H	-0.635299	-0.501289	2.463517
H	-0.103803	1.151670	2.472684
H	-2.451320	2.305032	0.192147
H	-1.030862	2.713065	1.137144
H	-1.491251	-2.185995	1.003535
H	-2.664075	-1.523642	2.155173
H	-3.423793	0.726625	-1.137177
H	-0.835492	1.435859	-1.653060
H	0.087063	-1.179522	-0.537264
H	2.227503	0.901825	2.538743
H	2.259657	-1.773029	-1.530066

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	1.734636
F2	C14	1.363693
F3	C14	1.363313
O4	C15	1.362351
O4	C11	1.415450
O5	C15	1.212759
N6	C10	1.446735
N6	C9	1.339571
N6	C8	1.452030
N7	C17	1.330392
N7	C19	1.309894
C8	H20	1.091291
C8	H21	1.090553
C8	C12	1.507418
C9	C13	1.359604
C9	C11	1.502920
C10	H22	1.091121
C10	H23	1.091913
C10	C14	1.513554
C11	H24	1.091853
C11	H25	1.093096
C12	C16	1.391025
C12	C17	1.385466
C13	H26	1.078151
C13	C15	1.433587
C14	H27	1.090868
C16	H28	1.082787
C16	C18	1.381817
C17	H29	1.084252
C18	H30	1.080396
C18	C19	1.385364

Solvation input


CPCM Dielectric	-0.06131793Eh
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	-1383.87989213	Eh
Nuclear Repulsion	1572.65836533	Eh
Electronic Energy	-2956.53825746	Eh
One Electron Energy	-5021.96045781	Eh
Two Electron Energy	2065.42220035	Eh
Potential Energy	-2763.45287793	Eh
Kinetic Energy	1379.57298579	Eh
Virial Ratio	2.00312191
Dispersion correction	-0.015482079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.10284	14.76327	0.66043
y	-1.80495	2.95736	1.15241
z	9.37910	-7.07256	2.30654
μ [Debye]			6.76536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1383.87989213	Eh
Final Single Point Energy	-1383.89537421
CPCM Dielectric	-0.06131793	Eh
Nuclear Repulsion	1572.65836533	Eh
Dispersion correction	-0.015482079	Eh

Report data

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