cyflufenamid_CONF291_water

Title:	cyflufenamid_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402162
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_CONF291_water
F	1.403153	1.253527	1.872319
F	3.193205	-1.915028	-2.785569
F	2.108298	-3.000663	-1.287532
F	1.146304	-1.412811	-2.375551
F	4.002545	1.897170	2.050648
O	-1.338340	-1.813363	0.461705
O	0.907873	1.804486	-1.544096
N	0.009742	-1.620877	0.565488
N	-0.518553	0.426637	-0.432322
C	-3.110141	-3.349823	0.641953
C	-4.086400	-3.987355	1.581311
C	-4.299931	-2.578010	1.127481
C	-1.748754	-2.995915	1.145889
C	0.368979	-0.504176	0.065363
C	1.821607	-0.208146	0.094884
C	2.749853	-0.795465	-0.766407
C	2.275826	0.688922	1.039090
C	-0.221832	1.516447	-1.203173
C	-1.431267	2.312559	-1.642186
C	4.095042	-0.473297	-0.664320
C	2.299670	-1.780608	-1.803457
C	-2.448127	2.543795	-0.558066
C	3.615985	1.016370	1.131719
C	4.532566	0.438925	0.283135
C	-2.177873	3.451893	0.464530
C	-3.657855	1.856147	-0.545893
C	-3.100151	3.669716	1.476294
C	-4.582458	2.070705	0.469453
C	-4.306446	2.978695	1.481194
H	-3.140855	-3.691296	-0.387286
H	-3.773279	-4.150605	2.605152
H	-4.732332	-4.759605	1.185073
H	-4.131039	-1.782131	1.842775
H	-5.096097	-2.381436	0.421352
H	-1.036578	-3.800787	0.946412
H	-1.765690	-2.815294	2.226110
H	-1.496515	0.242714	-0.245645
H	-1.885564	1.768995	-2.476148
H	-1.066720	3.259573	-2.039349
H	4.825909	-0.918155	-1.323923
H	5.579669	0.699058	0.359129
H	-1.239819	3.994808	0.464525
H	-3.880737	1.150306	-1.337333
H	-2.879659	4.382530	2.260238
H	-5.520612	1.531156	0.464197
H	-5.028000	3.151562	2.268911

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	1.332144
F2	C21	1.334548
F3	C21	1.338408
F4	C21	1.338962
F5	C23	1.330289
O6	N8	1.365704
O6	C13	1.426526
O7	C18	1.214672
N8	C14	1.275224
N9	C18	1.367458
N9	C14	1.379064
N9	H37	1.012465
C10	C13	1.494181
C10	H30	1.084841
C10	C12	1.499011
C10	C11	1.497305
C11	H31	1.083026
C11	H32	1.081944
C11	C12	1.495931
C12	H34	1.082192
C12	H33	1.083325
C13	H36	1.095348
C13	H35	1.093071
C14	C15	1.482779
C15	C16	1.395853
C15	C17	1.379337
C16	C20	1.386992
C16	C21	1.499548
C17	C23	1.382689
C18	C19	1.513030
C19	C22	1.504257
C19	H38	1.094230
C19	H39	1.089710
C20	H40	1.080343
C20	C24	1.386091
C22	C25	1.394052
C22	C26	1.391564
C23	C24	1.376103
C24	H41	1.081605
C25	C27	1.386258
C25	H42	1.083837
C26	H43	1.083635
C26	C28	1.389911
C27	C29	1.390209
C27	H44	1.082261
C28	C29	1.387173
C28	H45	1.082254
C29	H46	1.082137

Solvation input


CPCM Dielectric	-0.03521026Eh
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	-1531.65998709	Eh
Nuclear Repulsion	2905.86530263	Eh
Electronic Energy	-4437.52528972	Eh
One Electron Energy	-7882.03272343	Eh
Two Electron Energy	3444.50743371	Eh
Potential Energy	-3057.44557028	Eh
Kinetic Energy	1525.78558319	Eh
Virial Ratio	2.00385008
Dispersion correction	-0.022944745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.39026	44.00097	-1.38930
y	-0.62691	0.52037	-0.10654
z	9.39480	-9.02187	0.37293
μ [Debye]			3.66633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65998709	Eh
Final Single Point Energy	-1531.68293183
CPCM Dielectric	-0.03521026	Eh
Nuclear Repulsion	2905.86530263	Eh
Dispersion correction	-0.022944745	Eh

Report data

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