fluopicolide_CONF20_water

Title:	fluopicolide_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396868
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_CONF20_water
Cl	0.411732	2.300981	-0.894876
Cl	-0.506222	-0.836994	-2.270642
Cl	-4.945789	-0.974679	0.774255
F	5.449277	1.153172	-0.098757
F	5.568460	1.345063	2.039804
F	5.333367	-0.595309	1.152214
O	-2.789521	1.302637	-0.327113
N	-1.379833	-0.034471	0.852984
N	1.493057	0.373440	2.377250
C	-0.729441	0.975635	1.659625
C	0.758658	0.963373	1.439996
C	1.357389	1.512716	0.308985
C	3.469801	0.818246	1.131630
C	-2.768661	-1.017376	-0.816090
C	2.729527	1.443831	0.144920
C	-2.309131	0.209037	-0.076546
C	2.805047	0.300263	2.233787
C	4.957528	0.684685	1.048523
C	-2.024103	-1.556497	-1.858712
C	-3.991901	-1.609181	-0.521417
C	-2.468615	-2.650258	-2.582915
C	-4.458843	-2.705863	-1.225530
C	-3.689718	-3.218663	-2.258281
H	-0.919956	0.778203	2.713932
H	-1.158760	1.947821	1.427263
H	-1.064455	-0.987096	0.970518
H	3.193282	1.871334	-0.733705
H	3.346104	-0.193046	3.032727
H	-1.872699	-3.051707	-3.390738
H	-5.409835	-3.154459	-0.974032
H	-4.047033	-4.073055	-2.816469

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	1.721891
Cl2	C19	1.729547
Cl3	C20	1.729526
F4	C18	1.333247
F5	C18	1.338647
F6	C18	1.338055
O7	C16	1.220459
N8	H26	1.010333
N8	C16	1.336756
N8	C10	1.447064
N9	C11	1.328837
N9	C17	1.321837
C10	H24	1.089421
C10	C11	1.504269
C10	H25	1.087866
C11	C12	1.392639
C12	C15	1.383628
C13	C18	1.496020
C13	C17	1.387427
C13	C15	1.383098
C14	C19	1.389992
C14	C16	1.504055
C14	C20	1.390461
C15	H27	1.081577
C17	H28	1.083698
C19	C21	1.385054
C20	C22	1.384385
C21	C23	1.385483
C21	H29	1.081136
C22	C23	1.386035
C22	H30	1.081145
C23	H31	1.081311

Solvation input


CPCM Dielectric	-0.03546202Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.35464512	Eh
Nuclear Repulsion	2362.02399474	Eh
Electronic Energy	-4765.37863986	Eh
One Electron Energy	-8007.66450571	Eh
Two Electron Energy	3242.28586586	Eh
Potential Energy	-4800.88968793	Eh
Kinetic Energy	2397.53504281	Eh
Virial Ratio	2.00242733
Dispersion correction	-0.017151824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.87675	16.42296	0.54621
y	-8.84012	6.68998	-2.15014
z	0.57607	-0.60342	-0.02735
μ [Debye]			5.63925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35464512	Eh
Final Single Point Energy	-2403.37179695
CPCM Dielectric	-0.03546202	Eh
Nuclear Repulsion	2362.02399474	Eh
Dispersion correction	-0.017151824	Eh

Report data

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