fluopicolide_CONF43_water

Title:	fluopicolide_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396853
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_CONF43_water
Cl	1.623464	-2.378150	0.316349
Cl	-2.098384	0.487848	-3.302699
Cl	-3.846335	-0.898470	1.581989
F	5.801512	0.840614	0.727919
F	5.037450	2.802114	1.172194
F	5.156643	1.315027	2.721298
O	-3.259597	1.979641	-0.435282
N	-1.323849	0.975677	0.146527
N	1.192558	1.511507	0.771755
C	-0.467003	-0.178402	0.244096
C	0.944469	0.233569	0.545164
C	1.966969	-0.713459	0.597404
C	3.494615	1.031708	1.093737
C	-3.046462	-0.324811	-0.920362
C	3.257693	-0.318099	0.872664
C	-2.550238	0.984760	-0.375692
C	2.428309	1.910601	1.038902
C	4.873918	1.502419	1.425831
C	-2.931518	-0.623322	-2.272038
C	-3.696336	-1.242790	-0.106484
C	-3.442267	-1.794412	-2.804570
C	-4.215466	-2.423403	-0.609363
C	-4.085408	-2.688596	-1.963234
H	-0.476020	-0.748113	-0.687631
H	-0.804725	-0.859446	1.032537
H	-0.955670	1.847685	0.508095
H	4.054730	-1.049378	0.909069
H	2.555138	2.971092	1.213960
H	-3.339823	-2.008827	-3.859139
H	-4.715429	-3.125425	0.043152
H	-4.487901	-3.606833	-2.367794

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	1.722842
Cl2	C19	1.729472
Cl3	C20	1.729739
F4	C18	1.336225
F5	C18	1.334272
F6	C18	1.339136
O7	C16	1.223327
N8	H26	1.013255
N8	C16	1.332976
N8	C10	1.440695
N9	C17	1.325792
N9	C11	1.321369
C10	H25	1.095224
C10	C11	1.500871
C10	H24	1.092139
C11	C12	1.394667
C12	C15	1.377696
C13	C17	1.382920
C13	C18	1.494768
C13	C15	1.388159
C14	C19	1.389010
C14	C16	1.502624
C14	C20	1.388315
C15	H27	1.082295
C17	H28	1.082299
C19	C21	1.384163
C20	C22	1.384280
C21	C23	1.386016
C21	H29	1.081011
C22	C23	1.385716
C22	H30	1.081006
C23	H31	1.081124

Solvation input


CPCM Dielectric	-0.03454139Eh
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	-2403.35467435	Eh
Nuclear Repulsion	2327.54529817	Eh
Electronic Energy	-4730.89997252	Eh
One Electron Energy	-7937.77675708	Eh
Two Electron Energy	3206.87678456	Eh
Potential Energy	-4800.90034619	Eh
Kinetic Energy	2397.54567183	Eh
Virial Ratio	2.00242290
Dispersion correction	-0.016872437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.73164	17.97110	1.23947
y	-6.97883	4.15618	-2.82265
z	-5.41123	5.30348	-0.10775
μ [Debye]			7.84062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35467435	Eh
Final Single Point Energy	-2403.37154679
CPCM Dielectric	-0.03454139	Eh
Nuclear Repulsion	2327.54529817	Eh
Dispersion correction	-0.016872437	Eh

Report data

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