cyflufenamid_CONF348_water

Title:	cyflufenamid_CONF348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402152
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_CONF348_water
F	1.862946	1.084905	2.078674
F	-0.273098	-1.548360	-1.636090
F	1.365929	-2.002265	-2.944590
F	1.120052	-3.101691	-1.117823
F	4.287145	1.710382	1.114854
O	-1.010658	-2.020067	2.219559
O	-0.197099	1.647416	-0.720945
N	0.183752	-1.745391	1.614049
N	-0.958708	0.130653	0.793231
C	-0.875569	-4.428556	1.885531
C	-1.537074	-5.721054	2.251624
C	-2.120005	-4.860185	1.173700
C	-0.948490	-3.292730	2.859336
C	0.149984	-0.679892	0.916302
C	1.436202	-0.326586	0.263493
C	1.876849	-0.883652	-0.937662
C	2.267873	0.549037	0.928359
C	-1.101298	1.205175	-0.044139
C	-2.507904	1.761852	-0.060978
C	3.122870	-0.546577	-1.445208
C	1.022550	-1.881500	-1.661338
C	-2.589063	3.128141	-0.672606
C	3.513941	0.874990	0.426108
C	3.945883	0.337170	-0.764620
C	-2.635201	3.285628	-2.055339
C	-2.607513	4.262782	0.132813
C	-2.699395	4.551036	-2.621690
C	-2.672737	5.530530	-0.430541
C	-2.717392	5.678142	-1.810048
H	0.052021	-4.503859	1.328795
H	-2.058538	-5.771415	3.199917
H	-1.043513	-6.640998	1.967265
H	-3.039086	-4.328736	1.389312
H	-2.027930	-5.192498	0.147872
H	-0.102641	-3.311732	3.552569
H	-1.865398	-3.349427	3.448472
H	-1.777295	-0.156583	1.314009
H	-2.913774	1.764880	0.952921
H	-3.116825	1.051117	-0.629437
H	3.475950	-0.967262	-2.375526
H	4.919433	0.601037	-1.154841
H	-2.630902	2.410901	-2.694677
H	-2.577104	4.154705	1.210499
H	-2.738024	4.657657	-3.698123
H	-2.691414	6.403082	0.209517
H	-2.770692	6.665196	-2.250747

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	1.332045
F2	C21	1.338030
F3	C21	1.333877
F4	C21	1.339321
F5	C23	1.330449
O6	C13	1.425781
O6	N8	1.367006
O7	C18	1.212938
N8	C14	1.274080
N9	C14	1.378886
N9	H37	1.011829
N9	C18	1.369715
C10	C13	1.497903
C10	H30	1.084458
C10	C11	1.497386
C10	C12	1.497207
C11	H32	1.082016
C11	H31	1.083384
C11	C12	1.497606
C12	H34	1.082235
C12	H33	1.083345
C13	H35	1.093798
C13	H36	1.091337
C14	C15	1.485039
C15	C17	1.378564
C15	C16	1.395445
C16	C21	1.499745
C16	C20	1.387008
C17	C23	1.382457
C18	C19	1.512849
C19	H38	1.092122
C19	H39	1.095023
C19	C22	1.499140
C20	C24	1.386203
C20	H40	1.080339
C22	C26	1.391564
C22	C25	1.392437
C23	C24	1.376102
C24	H41	1.081526
C25	C27	1.387851
C25	H42	1.083475
C26	H43	1.083519
C26	C28	1.388815
C27	C29	1.389048
C27	H44	1.082390
C28	C29	1.388100
C28	H45	1.082299
C29	H46	1.082281

Solvation input


CPCM Dielectric	-0.04081152Eh
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	-1531.66092823	Eh
Nuclear Repulsion	2873.10554265	Eh
Electronic Energy	-4404.76647088	Eh
One Electron Energy	-7816.98917839	Eh
Two Electron Energy	3412.22270751	Eh
Potential Energy	-3057.44444110	Eh
Kinetic Energy	1525.78351286	Eh
Virial Ratio	2.00385206
Dispersion correction	-0.021977796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.63001	28.54624	-1.08376
y	-2.39215	1.81523	-0.57691
z	8.01710	-7.54647	0.47063
μ [Debye]			3.34212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66092823	Eh
Final Single Point Energy	-1531.68290603
CPCM Dielectric	-0.04081152	Eh
Nuclear Repulsion	2873.10554265	Eh
Dispersion correction	-0.021977796	Eh

Report data

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