fluopicolide_CONF15_water

Title:	fluopicolide_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396870
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_CONF15_water
Cl	1.019631	3.800114	1.239500
Cl	-4.481724	0.316393	-2.379729
Cl	-0.919749	-2.349906	0.639832
F	5.425280	-0.356610	0.615221
F	5.205164	0.885215	2.355593
F	4.326908	-1.078373	2.313920
O	-2.766206	0.677191	0.579140
N	-1.181385	0.661386	-1.047974
N	1.389814	0.211686	-0.354645
C	-0.429654	1.795105	-0.580118
C	0.905343	1.395028	-0.008122
C	1.625411	2.236306	0.835571
C	3.301956	0.569389	1.010512
C	-2.740091	-1.142921	-0.934867
C	2.833767	1.822982	1.363485
C	-2.225779	0.156394	-0.383754
C	2.547566	-0.196863	0.134160
C	4.569359	0.011830	1.574666
C	-3.797376	-1.175268	-1.834820
C	-2.220223	-2.355544	-0.499507
C	-4.313349	-2.369726	-2.307459
C	-2.717557	-3.565271	-0.953611
C	-3.764972	-3.561339	-1.860351
H	-1.022118	2.323910	0.163652
H	-0.271021	2.497945	-1.402088
H	-0.755278	0.084598	-1.759147
H	3.380505	2.470872	2.035099
H	2.883142	-1.175205	-0.189563
H	-5.134145	-2.372674	-3.010879
H	-2.295935	-4.497316	-0.604520
H	-4.161481	-4.500082	-2.221384

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	1.725000
Cl2	C19	1.729251
Cl3	C20	1.728976
F4	C18	1.337491
F5	C18	1.333003
F6	C18	1.339336
O7	C16	1.220842
N8	H26	1.009960
N8	C16	1.336774
N8	C10	1.438509
N9	C17	1.321451
N9	C11	1.324798
C10	H25	1.093061
C10	C11	1.506472
C10	H24	1.088045
C11	C12	1.392144
C12	C15	1.381902
C13	C18	1.495143
C13	C17	1.387170
C13	C15	1.383939
C14	C16	1.502152
C14	C19	1.388817
C14	C20	1.389336
C15	H27	1.081549
C17	H28	1.083772
C19	C21	1.384321
C20	C22	1.384554
C21	C23	1.385844
C21	H29	1.080978
C22	C23	1.385378
C22	H30	1.080897
C23	H31	1.081112

Solvation input


CPCM Dielectric	-0.03378080Eh
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	-2403.35484651	Eh
Nuclear Repulsion	2331.49921328	Eh
Electronic Energy	-4734.85405979	Eh
One Electron Energy	-7946.79879400	Eh
Two Electron Energy	3211.94473421	Eh
Potential Energy	-4800.90756511	Eh
Kinetic Energy	2397.55271860	Eh
Virial Ratio	2.00242002
Dispersion correction	-0.016611658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.94262	15.78318	0.84056
y	-6.68294	5.80984	-0.87311
z	-10.80317	8.91144	-1.89173
μ [Debye]			5.71056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35484651	Eh
Final Single Point Energy	-2403.37145817
CPCM Dielectric	-0.0337808	Eh
Nuclear Repulsion	2331.49921328	Eh
Dispersion correction	-0.016611658	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License