fluopicolide_CONF26_water

Title:	fluopicolide_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396866
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF26_water
Cl	0.086806	2.761196	1.954750
Cl	-4.625257	0.248203	-2.011367
Cl	-0.200325	-1.794134	0.259969
F	5.472165	0.474840	1.020177
F	4.333321	-0.150884	2.734084
F	4.458086	-1.417344	0.999139
O	-2.349906	1.016574	0.450991
N	-1.103777	0.985496	-1.444594
N	1.828501	0.963840	-1.112299
C	-0.267074	2.124375	-1.121120
C	0.955139	1.649536	-0.378498
C	1.162996	1.826193	0.985389
C	3.134325	0.510193	0.820437
C	-2.460094	-0.912730	-0.914392
C	2.260818	1.243892	1.599773
C	-1.971101	0.463635	-0.567555
C	2.880512	0.409875	-0.541992
C	4.348228	-0.146100	1.400175
C	-3.685600	-1.121854	-1.531655
C	-1.723043	-2.027649	-0.531870
C	-4.165750	-2.397307	-1.776621
C	-2.180723	-3.314096	-0.758523
C	-3.405874	-3.487718	-1.383021
H	-0.843731	2.855876	-0.563176
H	0.040839	2.594790	-2.052871
H	-0.785264	0.392762	-2.197737
H	2.412504	1.368242	2.663260
H	3.549526	-0.133145	-1.199061
H	-5.120402	-2.540685	-2.263418
H	-1.594726	-4.168689	-0.450654
H	-3.774571	-4.487700	-1.564932

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	C12	1.723971
Cl2	C19	1.729201
Cl3	C20	1.732111
F4	C18	1.339104
F5	C18	1.334001
F6	C18	1.337520
O7	C16	1.219291
N8	C10	1.449742
N8	H26	1.009955
N8	C16	1.339323
N9	C11	1.330941
N9	C17	1.318656
C10	C11	1.506905
C10	H25	1.088237
C10	H24	1.085785
C11	C12	1.390899
C12	C15	1.386274
C13	C15	1.381555
C13	C17	1.389495
C13	C18	1.496789
C14	C19	1.388024
C14	C16	1.501263
C14	C20	1.390184
C15	H27	1.081423
C17	H28	1.083601
C19	C21	1.384678
C20	C22	1.384120
C21	C23	1.386120
C21	H29	1.081152
C22	C23	1.386051
C22	H30	1.080974
C23	H31	1.081200

Solvation input


CPCM Dielectric	-0.03387852Eh
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	-2403.35359623	Eh
Nuclear Repulsion	2404.61445425	Eh
Electronic Energy	-4807.96805049	Eh
One Electron Energy	-8093.39695896	Eh
Two Electron Energy	3285.42890848	Eh
Potential Energy	-4800.89257508	Eh
Kinetic Energy	2397.53897885	Eh
Virial Ratio	2.00242524
Dispersion correction	-0.018226296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.63868	13.05106	0.41238
y	-4.45532	3.22252	-1.23280
z	-11.85053	10.15956	-1.69097
μ [Debye]			5.42139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35359623	Eh
Final Single Point Energy	-2403.37182253
CPCM Dielectric	-0.03387852	Eh
Nuclear Repulsion	2404.61445425	Eh
Dispersion correction	-0.018226296	Eh

Report data

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