fluopicolide_CONF28_octanol

Title:	fluopicolide_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396894
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_CONF28_octanol
Cl	0.303232	3.533277	0.046208
Cl	0.194287	-1.575530	-1.262086
Cl	-4.960173	-0.667958	-0.037330
F	5.205690	1.685001	0.153599
F	5.187194	-0.036350	1.446370
F	4.622694	-0.233821	-0.618160
O	-2.053946	1.081210	-0.867195
N	-1.658949	0.071741	1.122113
N	1.120082	0.124290	1.884473
C	-1.008266	1.201101	1.748689
C	0.462962	1.180704	1.417744
C	1.114672	2.131098	0.637791
C	3.107556	0.843805	0.805553
C	-2.422135	-1.256722	-0.708322
C	2.452094	1.959917	0.319013
C	-2.030807	0.088296	-0.164779
C	2.394746	-0.048909	1.596519
C	4.534442	0.569280	0.449671
C	-1.459470	-2.087055	-1.269686
C	-3.742792	-1.682901	-0.728939
C	-1.791319	-3.308352	-1.830533
C	-4.103396	-2.901351	-1.279836
C	-3.118755	-3.706558	-1.830049
H	-1.131415	1.107985	2.827080
H	-1.496503	2.122772	1.444902
H	-1.589452	-0.819964	1.589444
H	2.956593	2.690242	-0.299676
H	2.863334	-0.933104	2.012519
H	-1.027764	-3.939876	-2.263383
H	-5.136996	-3.218540	-1.282161
H	-3.390311	-4.658574	-2.265794

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	1.724677
Cl2	C19	1.731077
Cl3	C20	1.729291
F4	C18	1.335315
F5	C18	1.336519
F6	C18	1.339038
O7	C16	1.216471
N8	H26	1.009141
N8	C16	1.339643
N8	C10	1.446181
N9	C17	1.318212
N9	C11	1.328779
C10	C11	1.508129
C10	H25	1.086342
C10	H24	1.089387
C11	C12	1.391510
C12	C15	1.385504
C13	C15	1.382772
C13	C18	1.496001
C13	C17	1.389483
C14	C16	1.502548
C14	C20	1.387872
C14	C19	1.389714
C15	H27	1.081975
C17	H28	1.083712
C19	C21	1.384283
C20	C22	1.384970
C21	H29	1.081295
C21	C23	1.385877
C22	H30	1.081177
C22	C23	1.385861
C23	H31	1.081643

Solvation input


CPCM Dielectric	-0.02843491Eh
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	-2403.36216252	Eh
Nuclear Repulsion	2391.68459830	Eh
Electronic Energy	-4795.04676082	Eh
One Electron Energy	-8067.54792642	Eh
Two Electron Energy	3272.50116560	Eh
Potential Energy	-4800.90221328	Eh
Kinetic Energy	2397.54005075	Eh
Virial Ratio	2.00242837
Dispersion correction	-0.017907624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.43808	15.23672	-0.20136
y	-10.20238	8.41713	-1.78525
z	2.44105	-1.39675	1.04430
μ [Debye]			5.28194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36216252	Eh
Final Single Point Energy	-2403.38007015
CPCM Dielectric	-0.02843491	Eh
Nuclear Repulsion	2391.6845983	Eh
Dispersion correction	-0.017907624	Eh

Report data

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