cyflufenamid_CONF107_water

Title:	cyflufenamid_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402228
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_CONF107_water
F	1.243298	0.795854	1.975567
F	1.839590	-2.770405	-1.916846
F	1.276358	-0.881140	-2.774026
F	3.273493	-1.632837	-3.032658
F	3.844781	1.101225	2.528999
O	-1.556803	-1.712875	-0.041740
O	1.065063	2.026790	-1.289244
N	-0.204951	-1.639159	0.171539
N	-0.514151	0.519509	-0.655950
C	-2.347979	-2.260663	2.188211
C	-3.446050	-1.285154	2.485077
C	-3.573098	-2.710433	2.923847
C	-2.152312	-2.717197	0.774650
C	0.270378	-0.514054	-0.197136
C	1.731869	-0.336609	-0.014909
C	2.696389	-0.821687	-0.900012
C	2.150698	0.311681	1.128233
C	-0.102792	1.732403	-1.129118
C	-1.233344	2.676929	-1.484383
C	4.043545	-0.648947	-0.619802
C	2.274484	-1.527562	-2.155346
C	-2.474753	2.495011	-0.656407
C	3.494883	0.477368	1.407279
C	4.447473	0.001325	0.536610
C	-2.509866	2.954758	0.659232
C	-3.578759	1.813475	-1.160550
C	-3.623462	2.731876	1.454472
C	-4.695183	1.587504	-0.364532
C	-4.719098	2.044796	0.944821
H	-1.441271	-2.166063	2.776332
H	-4.063035	-0.949741	1.659464
H	-3.266095	-0.529895	3.239168
H	-4.275795	-3.344358	2.396585
H	-3.476094	-2.936457	3.977529
H	-3.115198	-2.921909	0.302833
H	-1.553329	-3.630590	0.727825
H	-1.511814	0.363934	-0.579305
H	-1.455301	2.517051	-2.543887
H	-0.843569	3.691227	-1.394431
H	4.803847	-1.014408	-1.294326
H	5.497779	0.137186	0.756067
H	-1.655834	3.485365	1.063920
H	-3.563413	1.451936	-2.181937
H	-3.637076	3.093829	2.474289
H	-5.545012	1.053806	-0.769665
H	-5.586613	1.868334	1.567141

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	1.332581
F2	C21	1.338161
F3	C21	1.340478
F4	C21	1.333708
F5	C23	1.330369
O6	C13	1.424706
O6	N8	1.370557
O7	C18	1.214985
N8	C14	1.275821
N9	C18	1.365363
N9	C14	1.376317
N9	H37	1.012625
C10	C11	1.498502
C10	C12	1.498122
C10	C13	1.498287
C10	H30	1.084876
C11	H32	1.082337
C11	C12	1.496690
C11	H31	1.083886
C12	H34	1.082008
C12	H33	1.083351
C13	H36	1.093279
C13	H35	1.091635
C14	C15	1.483459
C15	C16	1.396068
C15	C17	1.379301
C16	C20	1.386790
C16	C21	1.500709
C17	C23	1.382806
C18	C19	1.515418
C19	H38	1.094246
C19	H39	1.090329
C19	C22	1.503241
C20	C24	1.386831
C20	H40	1.080094
C22	C25	1.394097
C22	C26	1.391934
C23	C24	1.375540
C24	H41	1.081555
C25	H42	1.083830
C25	C27	1.386427
C26	H43	1.083595
C26	C28	1.389644
C27	H44	1.082230
C27	C29	1.390051
C28	H45	1.082209
C28	C29	1.387117
C29	H46	1.082129

Solvation input


CPCM Dielectric	-0.03508568Eh
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	-1531.65963881	Eh
Nuclear Repulsion	2950.55009663	Eh
Electronic Energy	-4482.20973544	Eh
One Electron Energy	-7971.44531298	Eh
Two Electron Energy	3489.23557755	Eh
Potential Energy	-3057.43857329	Eh
Kinetic Energy	1525.77893448	Eh
Virial Ratio	2.00385423
Dispersion correction	-0.024882637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.32198	41.96127	-1.36072
y	3.37057	-3.34941	0.02117
z	14.57907	-14.02225	0.55683
μ [Debye]			3.73744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65963881	Eh
Final Single Point Energy	-1531.68452145
CPCM Dielectric	-0.03508568	Eh
Nuclear Repulsion	2950.55009663	Eh
Dispersion correction	-0.024882637	Eh

Report data

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