fluopicolide_CONF30_octanol

Title:	fluopicolide_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396891
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_CONF30_octanol
Cl	0.261304	2.000455	2.919708
Cl	0.150589	-1.882841	-0.701704
Cl	-4.999424	-0.335873	-0.625911
F	4.852153	-0.126247	1.506656
F	4.877774	-0.183612	-0.643505
F	5.390324	1.628363	0.390910
O	-2.165988	-0.058421	1.295958
N	-1.607874	1.001923	-0.626868
N	1.204977	1.565608	-0.897971
C	-0.941660	2.127104	-0.009441
C	0.513124	1.795519	0.212318
C	1.117467	1.669910	1.459911
C	3.127729	1.003586	0.375261
C	-2.461474	-1.224581	-0.748064
C	2.439484	1.265868	1.546429
C	-2.067215	-0.036681	0.083906
C	2.465740	1.184373	-0.832630
C	4.562200	0.576841	0.408269
C	-1.503148	-2.153316	-1.135492
C	-3.783304	-1.471152	-1.094682
C	-1.836807	-3.286961	-1.856354
C	-4.145994	-2.596321	-1.816119
C	-3.164376	-3.499400	-2.191925
H	-1.456174	2.401291	0.907173
H	-1.012364	2.977346	-0.687641
H	-1.487115	0.885473	-1.622215
H	2.908554	1.157305	2.515604
H	2.963536	1.016689	-1.780400
H	-1.074518	-3.995713	-2.148722
H	-5.180111	-2.768434	-2.080624
H	-3.437915	-4.381856	-2.754299

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	1.724321
Cl2	C19	1.730946
Cl3	C20	1.728454
F4	C18	1.335986
F5	C18	1.335704
F6	C18	1.338577
O7	C16	1.216264
N8	H26	1.009385
N8	C16	1.339736
N8	C10	1.446060
N9	C17	1.318762
N9	C11	1.328255
C10	H25	1.089893
C10	C11	1.508483
C10	H24	1.086317
C11	C12	1.391940
C12	C15	1.385086
C13	C17	1.389213
C13	C18	1.496966
C13	C15	1.383513
C14	C20	1.388588
C14	C16	1.502904
C14	C19	1.389618
C15	H27	1.082180
C17	H28	1.083599
C19	C21	1.384240
C20	C22	1.384926
C21	C23	1.385705
C21	H29	1.081154
C22	H30	1.081196
C22	C23	1.385769
C23	H31	1.081581

Solvation input


CPCM Dielectric	-0.02843757Eh
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	-2403.36217141	Eh
Nuclear Repulsion	2388.10711868	Eh
Electronic Energy	-4791.46929009	Eh
One Electron Energy	-8060.34109507	Eh
Two Electron Energy	3268.87180498	Eh
Potential Energy	-4800.90210927	Eh
Kinetic Energy	2397.53993786	Eh
Virial Ratio	2.00242842
Dispersion correction	-0.017852500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.19726	15.10935	-0.08791
y	-3.44422	3.28258	-0.16163
z	-10.47504	8.40191	-2.07314
μ [Debye]			5.29021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36217141	Eh
Final Single Point Energy	-2403.38002391
CPCM Dielectric	-0.02843757	Eh
Nuclear Repulsion	2388.10711868	Eh
Dispersion correction	-0.017852500	Eh

Report data

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