cyflufenamid_CONF322_water

Title:	cyflufenamid_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402154
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_CONF322_water
F	2.504343	0.065546	2.406038
F	1.875152	-0.863010	-3.426491
F	0.340495	-1.312219	-1.999731
F	0.734290	0.728047	-2.549841
F	5.094612	0.163861	1.797321
O	-1.168505	-1.451779	1.474954
O	1.102395	2.423596	0.225112
N	0.146659	-1.448741	1.110761
N	-0.378170	0.711562	0.382854
C	-3.050992	-2.681098	2.155693
C	-3.641623	-3.575441	3.201385
C	-3.552199	-2.101869	3.443807
C	-1.579687	-2.748422	1.903574
C	0.493949	-0.337592	0.591143
C	1.908425	-0.233633	0.156705
C	2.323726	-0.327946	-1.176379
C	2.869310	-0.064728	1.132327
C	-0.042893	2.019333	0.181958
C	-1.211734	2.954637	-0.049799
C	3.672862	-0.256289	-1.489350
C	1.320343	-0.450056	-2.286832
C	-2.451450	2.310446	-0.599745
C	4.213955	0.000215	0.813960
C	4.625053	-0.095765	-0.494350
C	-2.554018	2.047400	-1.964604
C	-3.491622	1.922655	0.241095
C	-3.672271	1.407893	-2.477292
C	-4.610042	1.275929	-0.270129
C	-4.701643	1.016165	-1.629851
H	-3.658532	-2.505023	1.274250
H	-2.971503	-4.223799	3.752311
H	-4.613777	-4.006596	3.002745
H	-2.819065	-1.749046	4.158955
H	-4.464126	-1.519919	3.415753
H	-1.348240	-3.484636	1.128731
H	-1.041305	-3.031120	2.814341
H	-1.363620	0.481900	0.426504
H	-0.854669	3.743500	-0.713110
H	-1.420629	3.429748	0.913701
H	4.009802	-0.327512	-2.513164
H	5.677158	-0.044078	-0.739192
H	-1.753690	2.349360	-2.629501
H	-3.424702	2.124944	1.303647
H	-3.739624	1.211383	-3.539391
H	-5.409286	0.977556	0.395665
H	-5.572261	0.512937	-2.029535

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	1.331357
F2	C21	1.333104
F3	C21	1.336359
F4	C21	1.341849
F5	C23	1.330164
O6	N8	1.364662
O6	C13	1.426208
O7	C18	1.215309
N8	C14	1.274859
N9	C18	1.364930
N9	C14	1.380109
N9	H37	1.012799
C10	C13	1.494267
C10	H30	1.084919
C10	C12	1.498650
C10	C11	1.497386
C11	H32	1.081867
C11	C12	1.496055
C11	H31	1.083027
C12	H33	1.083239
C12	H34	1.082157
C13	H35	1.093600
C13	H36	1.095112
C14	C15	1.483336
C15	C16	1.399458
C15	C17	1.379734
C16	C20	1.386814
C16	C21	1.501597
C17	C23	1.383346
C18	C19	1.514825
C19	H38	1.090771
C19	C22	1.501439
C19	H39	1.094395
C20	C24	1.386528
C20	H40	1.080183
C22	C26	1.392606
C22	C25	1.393755
C23	C24	1.374732
C24	H41	1.081455
C25	C27	1.386473
C25	H42	1.083417
C26	H43	1.083705
C26	C28	1.389413
C27	H44	1.082223
C27	C29	1.389681
C28	H45	1.082173
C28	C29	1.387340
C29	H46	1.082110

Solvation input


CPCM Dielectric	-0.03510518Eh
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	-1531.65946738	Eh
Nuclear Repulsion	2935.27859633	Eh
Electronic Energy	-4466.93806371	Eh
One Electron Energy	-7940.73550956	Eh
Two Electron Energy	3473.79744585	Eh
Potential Energy	-3057.43933563	Eh
Kinetic Energy	1525.77986825	Eh
Virial Ratio	2.00385350
Dispersion correction	-0.023766859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.48635	40.98680	-1.49954
y	-4.57418	4.10534	-0.46884
z	13.20899	-13.68007	-0.47109
μ [Debye]			4.16914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65946738	Eh
Final Single Point Energy	-1531.68323423
CPCM Dielectric	-0.03510518	Eh
Nuclear Repulsion	2935.27859633	Eh
Dispersion correction	-0.023766859	Eh

Report data

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