cyflufenamid_CONF49_water

Title:	cyflufenamid_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402111
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_CONF49_water
F	2.165319	1.260003	2.051085
F	2.176433	-1.995301	-2.887360
F	1.178645	-2.865383	-1.200180
F	0.432201	-1.046041	-2.071265
F	4.821225	1.281415	1.681363
O	-1.382790	-0.969561	1.463769
O	1.096099	2.057451	-1.213208
N	-0.050155	-1.105328	1.187739
N	-0.377527	0.939237	0.106161
C	-2.089690	-3.216941	0.871547
C	-3.226314	-4.185407	0.980110
C	-3.259252	-3.105759	-0.056969
C	-1.920585	-2.194900	1.952808
C	0.401685	-0.124741	0.510083
C	1.856094	-0.160446	0.217053
C	2.423904	-0.899553	-0.821845
C	2.690633	0.555167	1.050275
C	-0.026577	1.928510	-0.764985
C	-1.132964	2.887726	-1.156349
C	3.799650	-0.903466	-0.999362
C	1.554003	-1.701066	-1.744939
C	-2.482095	2.670735	-0.533893
C	4.060403	0.560479	0.861864
C	4.622813	-0.168665	-0.160240
C	-2.874566	3.408230	0.580367
C	-3.357685	1.715752	-1.049560
C	-4.116188	3.200790	1.165196
C	-4.596453	1.501314	-0.461798
C	-4.979366	2.245234	0.646717
H	-1.168437	-3.601090	0.446864
H	-3.890491	-4.093499	1.830997
H	-3.055029	-5.204358	0.658815
H	-3.946667	-2.281174	0.090135
H	-3.114086	-3.385446	-1.092270
H	-1.292829	-2.571738	2.764935
H	-2.888788	-1.921559	2.376320
H	-1.343526	0.907496	0.406707
H	-1.202730	2.828632	-2.245778
H	-0.765852	3.891420	-0.930250
H	4.256130	-1.471350	-1.796810
H	5.695009	-0.163031	-0.301751
H	-2.205052	4.155475	0.989105
H	-3.065674	1.135144	-1.916935
H	-4.410251	3.787412	2.025737
H	-5.264767	0.756009	-0.873203
H	-5.947484	2.082782	1.102254

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	1.332055
F2	C21	1.333836
F3	C21	1.339138
F4	C21	1.339398
F5	C23	1.330480
O6	C13	1.424724
O6	N8	1.367677
O7	C18	1.215702
N8	C14	1.274727
N9	C14	1.379266
N9	C18	1.364083
N9	H37	1.012171
C10	C11	1.497206
C10	C12	1.497457
C10	C13	1.497428
C10	H30	1.084727
C11	H31	1.083322
C11	C12	1.497417
C11	H32	1.082049
C12	H34	1.082195
C12	H33	1.083568
C13	H35	1.093451
C13	H36	1.091556
C14	C15	1.484064
C15	C17	1.379426
C15	C16	1.395706
C16	C20	1.387157
C16	C21	1.500418
C17	C23	1.382677
C18	C19	1.515702
C19	H38	1.093259
C19	H39	1.092380
C19	C22	1.501563
C20	C24	1.386238
C20	H40	1.080180
C22	C25	1.392662
C22	C26	1.394476
C23	C24	1.375737
C24	H41	1.081509
C25	H42	1.083370
C25	C27	1.388050
C26	H43	1.083843
C26	C28	1.387802
C27	H44	1.082187
C27	C29	1.388158
C28	H45	1.082302
C28	C29	1.388829
C29	H46	1.082200

Solvation input


CPCM Dielectric	-0.03411309Eh
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	-1531.66041670	Eh
Nuclear Repulsion	2941.42457126	Eh
Electronic Energy	-4473.08498796	Eh
One Electron Energy	-7953.16309712	Eh
Two Electron Energy	3480.07810916	Eh
Potential Energy	-3057.44102826	Eh
Kinetic Energy	1525.78061156	Eh
Virial Ratio	2.00385364
Dispersion correction	-0.023953762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.74885	40.40368	-1.34517
y	-1.53632	1.39446	-0.14186
z	5.77785	-5.63634	0.14150
μ [Debye]			3.45688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6604167	Eh
Final Single Point Energy	-1531.68437047
CPCM Dielectric	-0.03411309	Eh
Nuclear Repulsion	2941.42457126	Eh
Dispersion correction	-0.023953762	Eh

Report data

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