cyflufenamid_CONF48_water

Title:	cyflufenamid_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402112
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF48_water
F	1.041300	1.751932	1.253879
F	0.706655	-1.909776	-2.133806
F	2.708558	-2.670257	-2.291369
F	1.476898	-3.248417	-0.633823
F	3.660472	2.262644	1.360672
O	-1.746806	-1.535701	0.988895
O	0.411205	1.387981	-2.031822
N	-0.391383	-1.396089	0.887798
N	-0.959845	0.377319	-0.530148
C	-1.781145	-3.965168	1.110536
C	-2.650427	-5.143540	1.423663
C	-2.742453	-4.479938	0.084731
C	-2.069124	-2.665472	1.796526
C	-0.057900	-0.450460	0.100860
C	1.399101	-0.193185	0.001169
C	2.302586	-1.037739	-0.645428
C	1.891056	0.915560	0.658486
C	-0.674939	1.303894	-1.495292
C	-1.837941	2.213315	-1.816616
C	3.663845	-0.776367	-0.584570
C	1.800471	-2.217867	-1.423593
C	-2.251645	3.023877	-0.613063
C	3.245960	1.180081	0.708187
C	4.141737	0.330684	0.099630
C	-3.452192	2.774552	0.044325
C	-1.413305	4.026477	-0.128604
C	-3.815762	3.519652	1.159449
C	-1.775454	4.772182	0.983336
C	-2.979278	4.520955	1.630611
H	-0.730993	-4.175555	0.940444
H	-3.468517	-4.999996	2.119194
H	-2.180273	-6.116057	1.486366
H	-3.623637	-3.886523	-0.127381
H	-2.338860	-4.999980	-0.774286
H	-1.542102	-2.595015	2.752291
H	-3.137624	-2.565120	1.995697
H	-1.916011	0.323150	-0.202876
H	-2.676131	1.606548	-2.167865
H	-1.535694	2.865120	-2.635540
H	4.376552	-1.425182	-1.072621
H	5.202517	0.535199	0.148998
H	-4.109969	1.994464	-0.320564
H	-0.474008	4.230156	-0.629623
H	-4.754902	3.316813	1.657703
H	-1.118078	5.552120	1.345158
H	-3.264334	5.105458	2.495611

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.332703
F2	C21	1.340058
F3	C21	1.335033
F4	C21	1.338084
F5	C23	1.330225
O6	C13	1.425672
O6	N8	1.366339
O7	C18	1.214349
N8	C14	1.274636
N9	C18	1.367924
N9	C14	1.377278
N9	H37	1.012074
C10	C11	1.497418
C10	C12	1.497123
C10	C13	1.497573
C10	H30	1.084441
C11	H32	1.082019
C11	H31	1.083346
C11	C12	1.497189
C12	H34	1.082239
C12	H33	1.083337
C13	H35	1.093711
C13	H36	1.091527
C14	C15	1.482896
C15	C16	1.395580
C15	C17	1.379638
C16	C21	1.500121
C16	C20	1.387460
C17	C23	1.381378
C18	C19	1.510917
C19	C22	1.508874
C19	H39	1.089422
C19	H38	1.092751
C20	C24	1.386388
C20	H40	1.080327
C22	C26	1.393815
C22	C25	1.391271
C23	C24	1.376311
C24	H41	1.081442
C25	C27	1.389553
C25	H42	1.083675
C26	H43	1.083875
C26	C28	1.386953
C27	H44	1.082305
C27	C29	1.387194
C28	C29	1.389702
C28	H45	1.082295
C29	H46	1.082186

Solvation input


CPCM Dielectric	-0.03707694Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.65977084	Eh
Nuclear Repulsion	2927.64632279	Eh
Electronic Energy	-4459.30609362	Eh
One Electron Energy	-7925.92744842	Eh
Two Electron Energy	3466.62135480	Eh
Potential Energy	-3057.44779871	Eh
Kinetic Energy	1525.78802787	Eh
Virial Ratio	2.00384833
Dispersion correction	-0.023376339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.67740	33.52632	-1.15108
y	-1.31705	1.31099	-0.00606
z	9.21104	-8.53355	0.67749
μ [Debye]			3.39500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65977084	Eh
Final Single Point Energy	-1531.68314717
CPCM Dielectric	-0.03707694	Eh
Nuclear Repulsion	2927.64632279	Eh
Dispersion correction	-0.023376339	Eh

Report data

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