fluopicolide_CONF3_octanol

Title:	fluopicolide_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396892
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_CONF3_octanol
Cl	0.827373	1.124327	-2.135536
Cl	-3.864982	1.243379	-1.949709
Cl	-0.590866	-1.815865	1.022770
F	4.901816	0.269192	1.695850
F	3.732177	-1.015982	2.963422
F	4.142441	-1.588483	0.930526
O	-3.556698	-0.161390	1.328756
N	-2.094353	1.516542	0.950420
N	0.609089	1.321447	1.808641
C	-1.001683	2.117471	0.221219
C	0.313184	1.443747	0.521480
C	1.173899	0.949206	-0.454541
C	2.600210	0.147881	1.267995
C	-2.182799	-0.349074	-0.582258
C	2.328968	0.286008	-0.081514
C	-2.674251	0.345417	0.659510
C	1.710983	0.698419	2.181136
C	3.843664	-0.550095	1.717351
C	-2.714975	-0.043628	-1.828750
C	-1.262730	-1.388169	-0.511298
C	-2.344693	-0.731057	-2.971481
C	-0.868224	-2.089412	-1.637743
C	-1.417470	-1.754609	-2.864629
H	-0.938215	3.159895	0.534378
H	-1.215039	2.140913	-0.844958
H	-2.392214	1.966498	1.805575
H	2.990230	-0.116223	-0.838513
H	1.885995	0.635664	3.248439
H	-2.773484	-0.474764	-3.930443
H	-0.145298	-2.889879	-1.559666
H	-1.118709	-2.299416	-3.750015

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	1.725251
Cl2	C19	1.730183
Cl3	C20	1.728493
F4	C18	1.338424
F5	C18	1.334981
F6	C18	1.336642
O7	C16	1.217972
N8	H26	1.011173
N8	C16	1.338822
N8	C10	1.444568
N9	C11	1.326386
N9	C17	1.319502
C10	H24	1.090296
C10	H25	1.087568
C10	C11	1.507626
C11	C12	1.392127
C12	C15	1.383172
C13	C18	1.495082
C13	C17	1.388396
C13	C15	1.383411
C14	C19	1.389335
C14	C20	1.389705
C14	C16	1.505268
C15	H27	1.082638
C17	H28	1.083376
C19	C21	1.384016
C20	C22	1.384289
C21	C23	1.385214
C21	H29	1.081275
C22	H30	1.081418
C22	C23	1.385285
C23	H31	1.081657

Solvation input


CPCM Dielectric	-0.02998574Eh
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	-2403.35785520	Eh
Nuclear Repulsion	2525.24431589	Eh
Electronic Energy	-4928.60217109	Eh
One Electron Energy	-8333.81097020	Eh
Two Electron Energy	3405.20879911	Eh
Potential Energy	-4800.92048011	Eh
Kinetic Energy	2397.56262491	Eh
Virial Ratio	2.00241713
Dispersion correction	-0.022059738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.51102	12.07108	1.56006
y	3.42114	-2.52377	0.89737
z	-6.03868	4.14293	-1.89575
μ [Debye]			6.64423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.3578552	Eh
Final Single Point Energy	-2403.37991494
CPCM Dielectric	-0.02998574	Eh
Nuclear Repulsion	2525.24431589	Eh
Dispersion correction	-0.022059738	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License