cyflufenamid_CONF357_water

Title:	cyflufenamid_CONF357_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402148
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_CONF357_water
F	1.605173	1.257304	1.974922
F	1.455409	-2.012428	-2.938598
F	1.285562	-3.119908	-1.109195
F	-0.222355	-1.679430	-1.643087
F	3.954714	2.090241	1.004996
O	-1.004244	-2.152533	2.145414
O	-0.416813	1.466257	-0.854281
N	0.172478	-1.817356	1.537103
N	-1.029766	0.070037	0.829140
C	-0.854582	-4.540054	1.705292
C	-1.426000	-5.876553	2.064054
C	-2.129005	-5.003762	1.070834
C	-0.899164	-3.449136	2.729378
C	0.094741	-0.726472	0.883880
C	1.355490	-0.286999	0.235221
C	1.863817	-0.843965	-0.938537
C	2.082654	0.702906	0.861988
C	-1.225854	1.128801	-0.015135
C	-2.550861	1.828532	0.182755
C	3.081010	-0.410487	-1.443513
C	1.096553	-1.913259	-1.657272
C	-2.579937	3.165050	-0.495442
C	3.293513	1.135867	0.355527
C	3.801352	0.582533	-0.797316
C	-1.921718	4.250403	0.078140
C	-3.220528	3.337175	-1.717205
C	-1.901542	5.482417	-0.557891
C	-3.204993	4.570962	-2.356199
C	-2.543622	5.645695	-1.779433
H	0.029281	-4.552219	1.077302
H	-1.871862	-5.991242	3.044726
H	-0.913075	-6.758399	1.703815
H	-3.051547	-4.526755	1.378757
H	-2.102065	-5.289310	0.027309
H	-0.024204	-3.484747	3.384645
H	-1.789245	-3.544378	3.353660
H	-1.787619	-0.164800	1.457726
H	-2.754549	1.926135	1.252039
H	-3.330701	1.172626	-0.216869
H	3.489052	-0.831883	-2.350824
H	4.748921	0.924575	-1.190722
H	-1.418756	4.128724	1.030521
H	-3.735742	2.500782	-2.174318
H	-1.384203	6.316105	-0.101057
H	-3.707694	4.690286	-3.307268
H	-2.528590	6.606202	-2.277849

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	1.331904
F2	C21	1.334319
F3	C21	1.338699
F4	C21	1.339550
F5	C23	1.330348
O6	C13	1.425916
O6	N8	1.366404
O7	C18	1.213503
N8	C14	1.273880
N9	C18	1.368295
N9	H37	1.012230
N9	C14	1.379108
C10	H30	1.084312
C10	C13	1.496944
C10	C12	1.497236
C10	C11	1.497150
C11	C12	1.497487
C11	H31	1.083358
C11	H32	1.081904
C12	H33	1.083253
C12	H34	1.082224
C13	H35	1.093708
C13	H36	1.091349
C14	C15	1.484380
C15	C17	1.378955
C15	C16	1.395104
C16	C21	1.499555
C16	C20	1.387250
C17	C23	1.382077
C18	C19	1.511432
C19	H38	1.092879
C19	H39	1.094560
C19	C22	1.499025
C20	H40	1.080410
C20	C24	1.386561
C22	C26	1.390212
C22	C25	1.392925
C23	C24	1.375909
C24	H41	1.081503
C25	C27	1.386651
C25	H42	1.083885
C26	C28	1.389527
C26	H43	1.083490
C27	H44	1.082300
C27	C29	1.389637
C28	C29	1.387488
C28	H45	1.082349
C29	H46	1.082228

Solvation input


CPCM Dielectric	-0.04148421Eh
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	-1531.66072175	Eh
Nuclear Repulsion	2881.67044852	Eh
Electronic Energy	-4413.33117027	Eh
One Electron Energy	-7834.29523501	Eh
Two Electron Energy	3420.96406475	Eh
Potential Energy	-3057.45918145	Eh
Kinetic Energy	1525.79845971	Eh
Virial Ratio	2.00384209
Dispersion correction	-0.022122533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.35413	27.44472	-0.90941
y	-3.18741	2.82454	-0.36287
z	8.55277	-7.73130	0.82147
μ [Debye]			3.24865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66072175	Eh
Final Single Point Energy	-1531.68284428
CPCM Dielectric	-0.04148421	Eh
Nuclear Repulsion	2881.67044852	Eh
Dispersion correction	-0.022122533	Eh

Report data

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