fluopicolide_CONF21_octanol

Title:	fluopicolide_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396900
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_CONF21_octanol
Cl	0.131373	2.712931	2.058395
Cl	-4.485253	0.307322	-2.314188
Cl	-0.393528	-1.802208	0.459858
F	5.528606	0.573121	1.057327
F	4.423574	-0.175805	2.743316
F	4.600207	-1.362767	0.956359
O	-2.462997	1.054791	0.405037
N	-1.061749	0.972376	-1.378063
N	1.837179	0.941350	-1.040796
C	-0.245589	2.114063	-1.025288
C	0.981935	1.632806	-0.293352
C	1.211248	1.805205	1.067501
C	3.193656	0.510173	0.858613
C	-2.498669	-0.886852	-0.948860
C	2.329659	1.236124	1.656468
C	-2.012011	0.483259	-0.569166
C	2.906360	0.396390	-0.496632
C	4.435610	-0.115740	1.410597
C	-3.651352	-1.076443	-1.698304
C	-1.836768	-2.012494	-0.473450
C	-4.137486	-2.343903	-1.972591
C	-2.301929	-3.291061	-0.727820
C	-3.457476	-3.445270	-1.477383
H	-0.834886	2.820071	-0.447803
H	0.062306	2.616152	-1.941761
H	-0.711294	0.376224	-2.113694
H	2.504890	1.362422	2.716479
H	3.559729	-0.151204	-1.166623
H	-5.035665	-2.472375	-2.560763
H	-1.774453	-4.154361	-0.346262
H	-3.832458	-4.439222	-1.680726

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	1.723940
Cl2	C19	1.729020
Cl3	C20	1.731539
F4	C18	1.339391
F5	C18	1.334126
F6	C18	1.337348
O7	C16	1.216186
N8	H26	1.009638
N8	C16	1.340354
N8	C10	1.447072
N9	C11	1.329747
N9	C17	1.317666
C10	H25	1.089411
C10	C11	1.508030
C10	H24	1.085913
C11	C12	1.390765
C12	C15	1.386210
C13	C17	1.390027
C13	C18	1.496296
C13	C15	1.382052
C14	C19	1.387908
C14	C16	1.502733
C14	C20	1.389675
C15	H27	1.081795
C17	H28	1.084268
C19	C21	1.384924
C20	C22	1.384129
C21	C23	1.385877
C21	H29	1.081285
C22	C23	1.385970
C22	H30	1.081251
C23	H31	1.081619

Solvation input


CPCM Dielectric	-0.02810081Eh
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	-2403.36160845	Eh
Nuclear Repulsion	2391.93355775	Eh
Electronic Energy	-4795.29516620	Eh
One Electron Energy	-8067.83932328	Eh
Two Electron Energy	3272.54415708	Eh
Potential Energy	-4800.90235165	Eh
Kinetic Energy	2397.54074320	Eh
Virial Ratio	2.00242785
Dispersion correction	-0.017941197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.85403	13.31491	0.46088
y	-4.51504	3.34409	-1.17095
z	-11.77555	10.26223	-1.51332
μ [Debye]			5.00266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36160845	Eh
Final Single Point Energy	-2403.37954964
CPCM Dielectric	-0.02810081	Eh
Nuclear Repulsion	2391.93355775	Eh
Dispersion correction	-0.017941197	Eh

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