fluopicolide_CONF7_octanol

Title:	fluopicolide_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396877
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_CONF7_octanol
Cl	-0.052901	-1.440854	2.100187
Cl	0.093144	0.067215	-2.152176
Cl	-4.482118	-0.509179	0.615881
F	4.904898	1.780978	0.312598
F	4.840160	-0.340347	0.664972
F	4.317429	0.446502	-1.266685
O	-2.947780	1.596030	-1.818727
N	-2.015036	1.849140	0.219862
N	0.805726	2.098486	0.556877
C	-1.319787	1.344728	1.380802
C	0.140604	1.087988	1.104016
C	0.780752	-0.116864	1.374097
C	2.783839	0.786429	0.471161
C	-2.166451	-0.360122	-0.747177
C	2.116844	-0.277329	1.047760
C	-2.409741	1.122690	-0.834278
C	2.079839	1.964117	0.246074
C	4.215002	0.666755	0.050088
C	-1.065038	-0.944132	-1.361145
C	-3.089527	-1.203328	-0.140389
C	-0.867840	-2.314451	-1.351070
C	-2.921450	-2.576974	-0.119575
C	-1.804052	-3.123772	-0.728763
H	-1.819474	0.463518	1.776574
H	-1.396076	2.105486	2.158296
H	-2.136774	2.849334	0.145438
H	2.610645	-1.219693	1.243220
H	2.557950	2.829996	-0.197798
H	0.002120	-2.745770	-1.826528
H	-3.652778	-3.212034	0.361078
H	-1.660505	-4.195811	-0.717815

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	1.724858
Cl2	C19	1.729144
Cl3	C20	1.730057
F4	C18	1.336548
F5	C18	1.335350
F6	C18	1.338990
O7	C16	1.217652
N8	C10	1.444155
N8	C16	1.339676
N8	H26	1.010320
N9	C11	1.327725
N9	C17	1.318339
C10	H25	1.090445
C10	H24	1.087591
C10	C11	1.508399
C11	C12	1.390828
C12	C15	1.384697
C13	C18	1.496613
C13	C17	1.390406
C13	C15	1.381640
C14	C16	1.505160
C14	C20	1.389697
C14	C19	1.389653
C15	H27	1.081709
C17	H28	1.084140
C19	C21	1.384472
C20	C22	1.384047
C21	H29	1.081169
C21	C23	1.385193
C22	H30	1.081281
C22	C23	1.385163
C23	H31	1.081662

Solvation input


CPCM Dielectric	-0.02997678Eh
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	-2403.35832811	Eh
Nuclear Repulsion	2519.39251819	Eh
Electronic Energy	-4922.75084630	Eh
One Electron Energy	-8322.11097721	Eh
Two Electron Energy	3399.36013091	Eh
Potential Energy	-4800.90909322	Eh
Kinetic Energy	2397.55076511	Eh
Virial Ratio	2.00242229
Dispersion correction	-0.021930295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.26850	13.03900	0.77051
y	-2.10667	0.64213	-1.46454
z	2.24148	-0.15092	2.09056
μ [Debye]			6.77712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35832811	Eh
Final Single Point Energy	-2403.3802584
CPCM Dielectric	-0.02997678	Eh
Nuclear Repulsion	2519.39251819	Eh
Dispersion correction	-0.021930295	Eh

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