cyflufenamid_CONF402_water

Title:	cyflufenamid_CONF402_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402129
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_CONF402_water
F	1.533797	0.446415	2.276439
F	0.770011	-2.684455	-1.930255
F	-0.315352	-0.855505	-2.239519
F	1.447864	-1.268060	-3.393877
F	4.021072	1.232751	1.674094
O	-1.416728	-2.446468	1.448185
O	-0.229658	1.790657	-0.378664
N	-0.163869	-2.094418	1.029359
N	-1.200621	-0.050840	0.533267
C	-0.808102	-3.844589	3.358177
C	-0.310633	-5.180930	3.821889
C	0.661751	-4.086473	3.516554
C	-1.423173	-3.762350	1.994265
C	-0.116410	-0.901796	0.582586
C	1.228341	-0.452951	0.136493
C	1.753752	-0.695184	-1.133969
C	2.020054	0.194027	1.062098
C	-1.222543	1.215425	0.014921
C	-2.604095	1.831544	-0.004846
C	3.048010	-0.300918	-1.439419
C	0.917616	-1.377054	-2.175006
C	-2.640895	3.094558	-0.810228
C	3.304236	0.599151	0.749867
C	3.828635	0.349651	-0.497076
C	-2.704365	4.337963	-0.192398
C	-2.575439	3.035746	-2.200613
C	-2.698988	5.504624	-0.947653
C	-2.565849	4.197652	-2.957242
C	-2.624159	5.437252	-2.331412
H	-1.282636	-3.222724	4.110395
H	-0.373222	-6.009824	3.126684
H	-0.475652	-5.456304	4.855116
H	1.262256	-4.175913	2.620448
H	1.165015	-3.604540	4.344824
H	-2.481277	-4.025591	2.036957
H	-0.934779	-4.456755	1.303506
H	-2.082417	-0.438364	0.844114
H	-2.899539	2.021105	1.031503
H	-3.314318	1.096905	-0.393347
H	3.470115	-0.488545	-2.415664
H	4.836580	0.662862	-0.732860
H	-2.758214	4.396344	0.888191
H	-2.529228	2.071723	-2.694288
H	-2.749275	6.465729	-0.452534
H	-2.509783	4.136857	-4.036462
H	-2.612554	6.344681	-2.921001

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	1.332205
F2	C21	1.338278
F3	C21	1.340293
F4	C21	1.333675
F5	C23	1.330225
O6	C13	1.424707
O6	N8	1.367117
O7	C18	1.213104
N8	C14	1.274443
N9	H37	1.012109
N9	C18	1.368426
N9	C14	1.379156
C10	H30	1.085233
C10	C13	1.498443
C10	C12	1.498018
C10	C11	1.499437
C11	H32	1.081952
C11	C12	1.495525
C11	H31	1.083648
C12	H34	1.082389
C12	H33	1.082410
C13	H36	1.094475
C13	H35	1.091193
C14	C15	1.486209
C15	C16	1.395997
C15	C17	1.379179
C16	C20	1.387029
C16	C21	1.499276
C17	C23	1.382294
C18	C19	1.512838
C19	H38	1.094185
C19	H39	1.093181
C19	C22	1.498399
C20	H40	1.080014
C20	C24	1.385866
C22	C26	1.393167
C22	C25	1.389891
C23	C24	1.375540
C24	H41	1.081503
C25	C27	1.389797
C25	H42	1.083504
C26	C28	1.386580
C26	H43	1.084062
C27	H44	1.082310
C27	C29	1.387418
C28	H45	1.082384
C28	C29	1.389846
C29	H46	1.082209

Solvation input


CPCM Dielectric	-0.04072816Eh
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	-1531.65948229	Eh
Nuclear Repulsion	2876.96393396	Eh
Electronic Energy	-4408.62341625	Eh
One Electron Energy	-7824.84818504	Eh
Two Electron Energy	3416.22476879	Eh
Potential Energy	-3057.44435347	Eh
Kinetic Energy	1525.78487118	Eh
Virial Ratio	2.00385022
Dispersion correction	-0.022010671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.57289	21.48761	-1.08528
y	-1.67355	1.05184	-0.62171
z	14.49152	-14.03409	0.45743
μ [Debye]			3.38509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65948229	Eh
Final Single Point Energy	-1531.68149296
CPCM Dielectric	-0.04072816	Eh
Nuclear Repulsion	2876.96393396	Eh
Dispersion correction	-0.022010671	Eh

Report data

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