fluopicolide_CONF38_octanol

Title:	fluopicolide_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396888
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_CONF38_octanol
Cl	0.747717	1.960748	-1.337556
Cl	-4.615272	-0.663961	1.377185
Cl	-1.123569	-0.844756	-2.705985
F	5.483043	0.014422	-0.022092
F	5.711635	1.553608	1.461590
F	5.376668	-0.480518	2.068614
O	-2.711523	1.485245	-0.618380
N	-1.322992	0.215375	0.655208
N	1.488882	0.682845	2.319194
C	-0.631602	1.280576	1.345758
C	0.858882	1.112653	1.235200
C	1.561515	1.364569	0.057012
C	3.556019	0.677741	1.147671
C	-2.937221	-0.873588	-0.718179
C	2.924758	1.146629	0.005678
C	-2.312170	0.404728	-0.227501
C	2.794423	0.472106	2.287711
C	5.033610	0.438438	1.162521
C	-4.030698	-1.425276	-0.062289
C	-2.486364	-1.502762	-1.871233
C	-4.658185	-2.568346	-0.527561
C	-3.095024	-2.646371	-2.360389
C	-4.182496	-3.171429	-1.680915
H	-0.895202	1.268247	2.404056
H	-0.955849	2.235421	0.935200
H	-1.123494	-0.729778	0.950188
H	3.472846	1.339057	-0.907600
H	3.241091	0.122965	3.210593
H	-5.506436	-2.982197	0.000174
H	-2.726843	-3.121968	-3.258897
H	-4.665754	-4.063970	-2.054812

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	1.721196
Cl2	C19	1.730148
Cl3	C20	1.728292
F4	C18	1.336072
F5	C18	1.338941
F6	C18	1.335355
O7	C16	1.216465
N8	C16	1.339217
N8	H26	1.010013
N8	C10	1.445522
N9	C11	1.325397
N9	C17	1.322815
C10	H25	1.088771
C10	C11	1.503983
C10	H24	1.090702
C11	C12	1.394734
C12	C15	1.381508
C13	C18	1.496917
C13	C17	1.386364
C13	C15	1.386540
C14	C19	1.389332
C14	C16	1.505173
C14	C20	1.388764
C15	H27	1.082361
C17	H28	1.083108
C19	C21	1.384495
C20	C22	1.384768
C21	C23	1.385718
C21	H29	1.081345
C22	H30	1.081234
C22	C23	1.385628
C23	H31	1.081650

Solvation input


CPCM Dielectric	-0.02925898Eh
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	-2403.36269782	Eh
Nuclear Repulsion	2343.68395168	Eh
Electronic Energy	-4747.04664950	Eh
One Electron Energy	-7970.89348987	Eh
Two Electron Energy	3223.84684037	Eh
Potential Energy	-4800.90229967	Eh
Kinetic Energy	2397.53960185	Eh
Virial Ratio	2.00242878
Dispersion correction	-0.016847008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.28023	17.49539	0.21516
y	-7.15953	5.08060	-2.07893
z	1.53040	-1.21246	0.31793
μ [Debye]			5.37355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36269782	Eh
Final Single Point Energy	-2403.37954483
CPCM Dielectric	-0.02925898	Eh
Nuclear Repulsion	2343.68395168	Eh
Dispersion correction	-0.016847008	Eh

Report data

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