fluopicolide_CONF5_octanol

Title:	fluopicolide_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396879
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_CONF5_octanol
Cl	-0.087819	-1.436304	2.125437
Cl	0.127328	0.120422	-2.141668
Cl	-4.466821	-0.494783	0.586290
F	4.264062	0.314290	-1.270300
F	4.895502	1.723773	0.222667
F	4.827575	-0.376096	0.686331
O	-2.920356	1.638145	-1.812913
N	-2.003153	1.874871	0.234292
N	0.816368	2.094263	0.589439
C	-1.321591	1.362105	1.400018
C	0.137647	1.090121	1.130844
C	0.762365	-0.123824	1.397579
C	2.772959	0.751912	0.483302
C	-2.139892	-0.325991	-0.755152
C	2.093934	-0.303172	1.063086
C	-2.387936	1.156925	-0.829303
C	2.087056	1.942413	0.272103
C	4.193519	0.602767	0.035721
C	-1.032435	-0.901169	-1.366739
C	-3.065737	-1.177818	-0.164836
C	-0.831038	-2.270902	-1.367763
C	-2.894474	-2.551212	-0.156965
C	-1.770211	-3.088917	-0.761460
H	-1.833385	0.486083	1.791981
H	-1.395142	2.123994	2.176570
H	-2.132227	2.874706	0.170176
H	2.574611	-1.253563	1.252871
H	2.576047	2.803950	-0.167683
H	0.044107	-2.694963	-1.840246
H	-3.628442	-3.192988	0.310478
H	-1.623848	-4.160614	-0.760263

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	1.724875
Cl2	C19	1.728934
Cl3	C20	1.730250
F4	C18	1.339360
F5	C18	1.335808
F6	C18	1.335475
O7	C16	1.217593
N8	C10	1.444428
N8	C16	1.339679
N8	H26	1.010169
N9	C17	1.318487
N9	C11	1.327435
C10	H25	1.090375
C10	H24	1.087650
C10	C11	1.508577
C11	C12	1.391072
C12	C15	1.384604
C13	C17	1.390094
C13	C18	1.496851
C13	C15	1.382182
C14	C16	1.505345
C14	C20	1.389702
C14	C19	1.389723
C15	H27	1.081809
C17	H28	1.083868
C19	C21	1.384460
C20	C22	1.384053
C21	H29	1.081178
C21	C23	1.385207
C22	H30	1.081244
C22	C23	1.385102
C23	H31	1.081646

Solvation input


CPCM Dielectric	-0.03004064Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.35814644	Eh
Nuclear Repulsion	2523.96852903	Eh
Electronic Energy	-4927.32667547	Eh
One Electron Energy	-8331.26912686	Eh
Two Electron Energy	3403.94245139	Eh
Potential Energy	-4800.90889395	Eh
Kinetic Energy	2397.55074751	Eh
Virial Ratio	2.00242222
Dispersion correction	-0.022041112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.14864	12.89909	0.75045
y	-1.89071	0.42275	-1.46796
z	2.29341	-0.19803	2.09538
μ [Debye]			6.77699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35814644	Eh
Final Single Point Energy	-2403.38018755
CPCM Dielectric	-0.03004064	Eh
Nuclear Repulsion	2523.96852903	Eh
Dispersion correction	-0.022041112	Eh

Report data

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