fluopicolide_CONF20_octanol

Title:	fluopicolide_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396901
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_CONF20_octanol
Cl	0.432578	2.324616	-0.884382
Cl	-0.509780	-0.924178	-2.293146
Cl	-4.942343	-0.928794	0.766603
F	5.477976	1.213891	-0.062835
F	5.572262	1.409666	2.076814
F	5.382221	-0.535264	1.188869
O	-2.748047	1.291091	-0.365716
N	-1.351150	-0.058230	0.814150
N	1.507181	0.346599	2.357099
C	-0.715727	0.942950	1.640684
C	0.775066	0.951513	1.429280
C	1.378283	1.531817	0.315594
C	3.492014	0.844345	1.147662
C	-2.773728	-1.032686	-0.833240
C	2.753672	1.485605	0.168662
C	-2.288027	0.194685	-0.109289
C	2.820389	0.288362	2.228116
C	4.983526	0.737295	1.080149
C	-2.045051	-1.599699	-1.872304
C	-4.008529	-1.594454	-0.527448
C	-2.517397	-2.690633	-2.583515
C	-4.503426	-2.686116	-1.220347
C	-3.750600	-3.226389	-2.250726
H	-0.906151	0.723043	2.691491
H	-1.155855	1.913883	1.421357
H	-1.073194	-1.017751	0.961676
H	3.222002	1.941020	-0.693664
H	3.357402	-0.221754	3.020040
H	-1.933298	-3.114712	-3.388558
H	-5.463922	-3.109828	-0.961462
H	-4.129694	-4.077839	-2.799652

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	1.721287
Cl2	C19	1.729304
Cl3	C20	1.729069
F4	C18	1.333431
F5	C18	1.338669
F6	C18	1.337978
O7	C16	1.216338
N8	H26	1.009804
N8	C16	1.339569
N8	C10	1.445435
N9	C17	1.320812
N9	C11	1.327690
C10	H24	1.090328
C10	C11	1.505732
C10	H25	1.088360
C11	C12	1.393169
C12	C15	1.383987
C13	C18	1.496872
C13	C17	1.388372
C13	C15	1.383765
C14	C20	1.390621
C14	C16	1.505473
C14	C19	1.390010
C15	H27	1.081823
C17	H28	1.084318
C19	C21	1.385305
C20	C22	1.384470
C21	C23	1.385125
C21	H29	1.081253
C22	C23	1.385757
C22	H30	1.081252
C23	H31	1.081665

Solvation input


CPCM Dielectric	-0.02888934Eh
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	-2403.36207900	Eh
Nuclear Repulsion	2356.53593327	Eh
Electronic Energy	-4759.89801227	Eh
One Electron Energy	-7996.70176015	Eh
Two Electron Energy	3236.80374788	Eh
Potential Energy	-4800.89468165	Eh
Kinetic Energy	2397.53260265	Eh
Virial Ratio	2.00243145
Dispersion correction	-0.017080746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.12480	16.49189	0.36710
y	-9.08775	7.08358	-2.00418
z	0.52082	-0.52326	-0.00244
μ [Debye]			5.17896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.362079	Eh
Final Single Point Energy	-2403.37915974
CPCM Dielectric	-0.02888934	Eh
Nuclear Repulsion	2356.53593327	Eh
Dispersion correction	-0.017080746	Eh

Report data

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