fluopicolide_CONF29_octanol

Title:	fluopicolide_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396893
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_CONF29_octanol
Cl	0.952157	3.540950	-0.041503
Cl	-4.915932	0.085585	-0.896677
Cl	0.123537	-1.770130	-1.127356
F	4.712563	-0.839082	2.318881
F	4.634097	-0.822998	0.170597
F	5.324729	0.912414	1.229304
O	-1.618516	1.223161	-1.392459
N	-1.789195	0.453506	0.731367
N	0.757061	0.122312	1.940793
C	-1.072562	1.543497	1.353229
C	0.407929	1.252837	1.337350
C	1.366592	2.045158	0.713290
C	3.022162	0.443817	1.309100
C	-2.447788	-0.973641	-1.066406
C	2.689360	1.635318	0.689229
C	-1.911624	0.349349	-0.597832
C	2.013097	-0.278615	1.933516
C	4.425454	-0.074816	1.261426
C	-3.804278	-1.185416	-1.271225
C	-1.572610	-2.008228	-1.373723
C	-4.285215	-2.389349	-1.757971
C	-2.024611	-3.221523	-1.863110
C	-3.385447	-3.401150	-2.053626
H	-1.408809	1.626286	2.386903
H	-1.323288	2.477903	0.858897
H	-1.969028	-0.364128	1.295695
H	3.432866	2.242950	0.190266
H	2.218957	-1.211016	2.445805
H	-5.345657	-2.537436	-1.908156
H	-1.327372	-4.014505	-2.095155
H	-3.750061	-4.344391	-2.436991

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	1.725938
Cl2	C19	1.729597
Cl3	C20	1.730405
F4	C18	1.335944
F5	C18	1.339110
F6	C18	1.335796
O7	C16	1.216919
N8	C16	1.338883
N8	H26	1.009619
N8	C10	1.445114
N9	C17	1.318492
N9	C11	1.328203
C10	H25	1.086436
C10	C11	1.508837
C10	H24	1.090137
C11	C12	1.391495
C12	C15	1.385014
C13	C15	1.383717
C13	C17	1.389250
C13	C18	1.496824
C14	C19	1.388115
C14	C16	1.502443
C14	C20	1.389514
C15	H27	1.082119
C17	H28	1.083600
C19	C21	1.384802
C20	C22	1.384157
C21	H29	1.081213
C21	C23	1.385906
C22	C23	1.385798
C22	H30	1.081114
C23	H31	1.081488

Solvation input


CPCM Dielectric	-0.02860462Eh
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	-2403.36252882	Eh
Nuclear Repulsion	2384.29319835	Eh
Electronic Energy	-4787.65572718	Eh
One Electron Energy	-8052.77453230	Eh
Two Electron Energy	3265.11880513	Eh
Potential Energy	-4800.89772564	Eh
Kinetic Energy	2397.53519682	Eh
Virial Ratio	2.00243055
Dispersion correction	-0.017740756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.38134	16.65000	-0.73134
y	-7.51740	5.96054	-1.55686
z	0.01892	1.20706	1.22598
μ [Debye]			5.36898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36252882	Eh
Final Single Point Energy	-2403.38026958
CPCM Dielectric	-0.02860462	Eh
Nuclear Repulsion	2384.29319835	Eh
Dispersion correction	-0.017740756	Eh

Report data

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