fluopicolide_CONF1_water

Title:	fluopicolide_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396874
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_CONF1_water
Cl	0.165667	3.254944	0.265539
Cl	-0.328320	0.770918	-2.350132
Cl	-3.707214	-1.643189	1.067543
F	3.697137	-1.232955	-0.827883
F	4.605253	0.500368	0.063747
F	4.274641	-1.267553	1.242612
O	-3.480444	1.073873	-1.342844
N	-2.408267	1.482476	0.597837
N	0.298525	-0.413195	1.718162
C	-1.554840	1.126870	1.715049
C	-0.138601	0.783684	1.344049
C	0.695410	1.665753	0.663269
C	2.391084	0.008168	0.673932
C	-1.915955	-0.545460	-0.614495
C	1.972483	1.275067	0.308742
C	-2.679928	0.740614	-0.481428
C	1.518320	-0.799346	1.390633
C	3.745025	-0.494971	0.289420
C	-0.813075	-0.627928	-1.458910
C	-2.308101	-1.698584	0.050671
C	-0.085483	-1.797251	-1.592051
C	-1.609778	-2.887119	-0.075729
C	-0.491725	-2.923338	-0.892722
H	-1.970343	0.290749	2.277950
H	-1.559379	1.983459	2.389324
H	-2.890242	2.368835	0.657837
H	2.616070	1.953396	-0.235007
H	1.806625	-1.790896	1.717968
H	0.780909	-1.833231	-2.237626
H	-1.932878	-3.771880	0.454713
H	0.066862	-3.843719	-0.991738

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	1.721727
Cl2	C19	1.728015
Cl3	C20	1.730495
F4	C18	1.339880
F5	C18	1.334773
F6	C18	1.336395
O7	C16	1.222262
N8	H26	1.010709
N8	C10	1.450157
N8	C16	1.337525
N9	C11	1.327991
N9	C17	1.320715
C10	C11	1.503712
C10	H24	1.090229
C10	H25	1.090143
C11	C12	1.391791
C12	C15	1.381753
C13	C18	1.494709
C13	C15	1.383338
C13	C17	1.388329
C14	C19	1.391468
C14	C20	1.387775
C14	C16	1.501782
C15	H27	1.081664
C17	H28	1.083254
C19	C21	1.383630
C20	C22	1.384286
C21	H29	1.081063
C21	C23	1.386422
C22	H30	1.081002
C22	C23	1.385219
C23	H31	1.081168

Solvation input


CPCM Dielectric	-0.03626645Eh
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	-2403.34933184	Eh
Nuclear Repulsion	2565.44207453	Eh
Electronic Energy	-4968.79140637	Eh
One Electron Energy	-8414.13769316	Eh
Two Electron Energy	3445.34628679	Eh
Potential Energy	-4800.91475951	Eh
Kinetic Energy	2397.56542767	Eh
Virial Ratio	2.00241241
Dispersion correction	-0.023121018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.41016	10.97486	1.56470
y	-5.67892	5.22501	-0.45391
z	4.69132	-3.02176	1.66956
μ [Debye]			5.92940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.34933184	Eh
Final Single Point Energy	-2403.37245286
CPCM Dielectric	-0.03626645	Eh
Nuclear Repulsion	2565.44207453	Eh
Dispersion correction	-0.023121018	Eh

Report data

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