fluopicolide_CONF45_water

Title:	fluopicolide_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396852
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_CONF45_water
Cl	1.350798	-2.232527	1.280283
Cl	-1.612452	-0.245738	-3.312092
Cl	-4.181513	-0.347931	1.402729
F	5.455973	1.536805	-0.150100
F	4.999477	2.816460	1.513991
F	5.628156	0.787317	1.856472
O	-3.121210	1.923599	-1.118590
N	-1.363718	1.078313	0.014066
N	1.180007	1.643525	0.589625
C	-0.598153	-0.010534	0.563645
C	0.845379	0.371482	0.730190
C	1.807387	-0.586282	1.047393
C	3.460426	1.115025	1.002622
C	-2.962703	-0.429062	-0.992083
C	3.131859	-0.222016	1.173453
C	-2.484910	0.966200	-0.700611
C	2.444984	2.014652	0.722462
C	4.886838	1.564562	1.062169
C	-2.660834	-1.051587	-2.196803
C	-3.794297	-1.101277	-0.106272
C	-3.157959	-2.304419	-2.513016
C	-4.310704	-2.352571	-0.396092
C	-3.986803	-2.945882	-1.605983
H	-0.664707	-0.882159	-0.088377
H	-0.990994	-0.320795	1.538420
H	-1.034799	2.014765	0.212788
H	3.880422	-0.969703	1.398394
H	2.642568	3.071571	0.596213
H	-2.905285	-2.774158	-3.453194
H	-4.957400	-2.857081	0.308058
H	-4.383295	-3.923175	-1.844379

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	1.724191
Cl2	C19	1.729846
Cl3	C20	1.730477
F4	C18	1.339508
F5	C18	1.335694
F6	C18	1.335882
O7	C16	1.223191
N8	C16	1.334318
N8	H26	1.012235
N8	C10	1.440040
N9	C17	1.324971
N9	C11	1.322811
C10	H25	1.095798
C10	C11	1.502484
C10	H24	1.090547
C11	C12	1.394055
C12	C15	1.379423
C13	C17	1.385258
C13	C18	1.496757
C13	C15	1.387378
C14	C19	1.389249
C14	C16	1.503329
C14	C20	1.388554
C15	H27	1.081657
C17	H28	1.082615
C19	C21	1.384454
C20	C22	1.384344
C21	C23	1.386061
C21	H29	1.080941
C22	C23	1.385917
C22	H30	1.081006
C23	H31	1.081268

Solvation input


CPCM Dielectric	-0.03485621Eh
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	-2403.35417328	Eh
Nuclear Repulsion	2331.31802354	Eh
Electronic Energy	-4734.67219682	Eh
One Electron Energy	-7945.39767366	Eh
Two Electron Energy	3210.72547684	Eh
Potential Energy	-4800.87155347	Eh
Kinetic Energy	2397.51738019	Eh
Virial Ratio	2.00243452
Dispersion correction	-0.016899453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.87585	17.86035	0.98450
y	-7.15624	4.39685	-2.75939
z	-3.40531	4.30823	0.90291
μ [Debye]			7.79247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35417328	Eh
Final Single Point Energy	-2403.37107273
CPCM Dielectric	-0.03485621	Eh
Nuclear Repulsion	2331.31802354	Eh
Dispersion correction	-0.016899453	Eh

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