fluopicolide_CONF15_octanol

Title:	fluopicolide_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396903
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_CONF15_octanol
Cl	1.030296	3.826530	1.205597
Cl	-4.448710	0.336747	-2.338762
Cl	-0.882903	-2.403914	0.608760
F	5.408328	-0.361909	0.629175
F	5.194616	0.888259	2.364894
F	4.308872	-1.072605	2.332255
O	-2.682475	0.614717	0.649187
N	-1.180543	0.660216	-1.052893
N	1.372700	0.212673	-0.336467
C	-0.431984	1.801238	-0.603349
C	0.898538	1.405683	-0.011917
C	1.623652	2.252169	0.822872
C	3.288521	0.573387	1.021179
C	-2.717542	-1.159801	-0.920381
C	2.828608	1.835011	1.357295
C	-2.189866	0.128559	-0.352955
C	2.526262	-0.199292	0.155623
C	4.554651	0.013600	1.588232
C	-3.781964	-1.169904	-1.812585
C	-2.201942	-2.382639	-0.508970
C	-4.315878	-2.353177	-2.294326
C	-2.717178	-3.581277	-0.972905
C	-3.776158	-3.555673	-1.866182
H	-1.030025	2.349778	0.122262
H	-0.264012	2.482088	-1.442494
H	-0.799344	0.125189	-1.818250
H	3.380046	2.487203	2.021185
H	2.852168	-1.186568	-0.153123
H	-5.143201	-2.338606	-2.990476
H	-2.300383	-4.522306	-0.641569
H	-4.187310	-4.486184	-2.233189

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	1.725446
Cl2	C19	1.729569
Cl3	C20	1.729057
F4	C18	1.337745
F5	C18	1.333337
F6	C18	1.339335
O7	C16	1.217909
N8	H26	1.008632
N8	C16	1.338397
N8	C10	1.436789
N9	C17	1.320066
N9	C11	1.324173
C10	H25	1.093588
C10	C11	1.508822
C10	H24	1.088605
C11	C12	1.392552
C12	C15	1.382587
C13	C18	1.495993
C13	C17	1.388257
C13	C15	1.384265
C14	C16	1.503425
C14	C19	1.388929
C14	C20	1.389401
C15	H27	1.081752
C17	H28	1.084552
C19	C21	1.384656
C20	C22	1.384715
C21	H29	1.081342
C21	C23	1.385858
C22	H30	1.081220
C22	C23	1.385654
C23	H31	1.081476

Solvation input


CPCM Dielectric	-0.02824102Eh
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	-2403.36379784	Eh
Nuclear Repulsion	2332.92447846	Eh
Electronic Energy	-4736.28827630	Eh
One Electron Energy	-7949.68773877	Eh
Two Electron Energy	3213.39946247	Eh
Potential Energy	-4800.90553946	Eh
Kinetic Energy	2397.54174162	Eh
Virial Ratio	2.00242834
Dispersion correction	-0.016677174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.12188	15.77811	0.65623
y	-6.60133	5.87649	-0.72484
z	-10.94923	9.05744	-1.89179
μ [Debye]			5.41284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36379784	Eh
Final Single Point Energy	-2403.38047502
CPCM Dielectric	-0.02824102	Eh
Nuclear Repulsion	2332.92447846	Eh
Dispersion correction	-0.016677174	Eh

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