flupoxam_CONF403_water

Title:	flupoxam_CONF403_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371672
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF403_water
Cl	1.266204	-4.563567	-0.025488
F	2.696632	1.968457	0.916321
F	4.798056	1.513986	1.324466
F	4.780077	-0.364031	-0.638105
F	4.173425	1.598257	-1.291455
F	2.707148	0.043451	-1.062928
O	1.908058	-0.534225	1.639863
O	-6.528020	1.889535	0.582803
N	-2.722166	-0.233393	-0.064980
N	-3.974984	-0.545255	0.256919
N	-3.789420	1.657779	-0.059024
N	-6.682259	-0.359136	0.793388
C	-1.735251	-1.250634	-0.088913
C	0.445197	-2.050731	0.543360
C	-0.510974	-1.042936	0.528146
C	1.783078	-1.866050	1.200439
C	-2.618648	1.101535	-0.263246
C	-2.038824	-2.458835	-0.693831
C	0.118682	-3.266747	-0.052009
C	3.213912	-0.102669	1.907654
C	-1.413116	1.825548	-0.667003
C	-1.102777	-3.476713	-0.667384
C	3.620710	0.979489	0.919729
C	-4.578091	0.615373	0.251246
C	-1.106745	3.020594	-0.019034
C	-0.604637	1.376947	-1.709537
C	3.820506	0.553910	-0.545979
C	0.006277	3.752563	-0.400703
C	0.502878	2.118444	-2.092194
C	0.813928	3.301985	-1.436107
C	-6.021424	0.774791	0.559964
H	-0.308368	-0.100389	1.016347
H	1.878231	-2.557338	2.046987
H	2.575691	-2.130893	0.492806
H	-2.992434	-2.616169	-1.177759
H	3.250265	0.348523	2.903995
H	3.945700	-0.914856	1.895055
H	-1.327203	-4.428228	-1.128955
H	-1.733276	3.372819	0.789720
H	-0.847451	0.464071	-2.238470
H	0.241411	4.675726	0.112058
H	1.119436	1.774504	-2.911393
H	1.680554	3.875970	-1.736478
H	-6.226731	-1.256411	0.758605
H	-7.666680	-0.333251	1.008708

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	C19	1.731835
F2	C23	1.353510
F3	C23	1.354859
F4	C27	1.331120
F5	C27	1.330769
F6	C27	1.329425
O7	C20	1.401145
O7	C16	1.408003
O8	C31	1.224669
N9	N10	1.330575
N9	C13	1.417517
N9	C17	1.353535
N10	C24	1.307986
N11	C17	1.312182
N11	C24	1.343458
N12	H44	1.006885
N12	H45	1.008027
N12	C31	1.333034
C13	C18	1.384858
C13	C15	1.386634
C14	C16	1.501927
C14	C19	1.392757
C14	C15	1.389297
C15	H32	1.080641
C16	H33	1.097076
C16	H34	1.095044
C17	C21	1.463052
C18	H35	1.080885
C18	C22	1.383098
C19	C22	1.383739
C20	H36	1.094345
C20	H37	1.093307
C20	C23	1.520706
C21	C25	1.393507
C21	C26	1.393470
C22	H38	1.081109
C23	C27	1.539265
C24	C31	1.484564
C25	C28	1.385737
C25	H39	1.081983
C26	H40	1.082622
C26	C29	1.386663
C28	H41	1.081870
C28	C30	1.388302
C29	H42	1.081446
C29	C30	1.388514
C30	H43	1.081999

Solvation input


CPCM Dielectric	-0.05587258Eh
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	-2061.56799325	Eh
Nuclear Repulsion	3417.16791029	Eh
Electronic Energy	-5478.73590354	Eh
One Electron Energy	-9632.09416554	Eh
Two Electron Energy	4153.35826200	Eh
Potential Energy	-4116.44234345	Eh
Kinetic Energy	2054.87435020	Eh
Virial Ratio	2.00325745
Dispersion correction	-0.025948689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.60927	27.99443	2.38515
y	1.82757	-5.19660	-3.36904
z	2.44815	-2.04975	0.39839
μ [Debye]			10.54099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56799325	Eh
Final Single Point Energy	-2061.59394194
CPCM Dielectric	-0.05587258	Eh
Nuclear Repulsion	3417.16791029	Eh
Dispersion correction	-0.025948689	Eh

Report data

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