cyflufenamid_CONF462_water

Title:	cyflufenamid_CONF462_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402115
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_CONF462_water
F	2.021729	0.415835	2.394748
F	0.143960	-0.177489	-2.554240
F	1.785556	-1.365649	-3.261854
F	0.487487	-2.140394	-1.740745
F	4.374307	1.398549	1.662896
O	-0.769520	-2.419540	1.928782
O	-0.212792	1.777831	0.043473
N	0.425611	-1.959831	1.461830
N	-0.909864	-0.352213	0.389344
C	-1.885020	-3.937965	3.342335
C	-2.959444	-4.628513	2.558827
C	-2.209812	-5.374458	3.616366
C	-0.584378	-3.616407	2.683884
C	0.300263	-0.919681	0.736428
C	1.567199	-0.344834	0.219731
C	1.984547	-0.422937	-1.114466
C	2.399598	0.281180	1.125448
C	-1.098287	0.948082	0.009760
C	-2.512033	1.250800	-0.431791
C	3.205031	0.113381	-1.495401
C	1.104064	-1.032507	-2.164920
C	-2.648937	2.629364	-1.003574
C	3.619752	0.807913	0.740300
C	4.032254	0.728808	-0.568138
C	-2.164113	2.910796	-2.279177
C	-3.241886	3.651565	-0.271224
C	-2.271331	4.187152	-2.810428
C	-3.351874	4.931704	-0.800717
C	-2.866065	5.203088	-2.071579
H	-2.210892	-3.222968	4.090264
H	-2.752138	-4.871749	1.523860
H	-3.986698	-4.351540	2.755676
H	-1.495964	-6.125602	3.301679
H	-2.718932	-5.604460	4.542807
H	-0.271241	-4.431783	2.023437
H	0.201982	-3.462165	3.428100
H	-1.732109	-0.938797	0.464087
H	-3.170150	1.123437	0.433128
H	-2.819400	0.493135	-1.158218
H	3.539328	0.061190	-2.521298
H	4.985014	1.143428	-0.867646
H	-1.699841	2.124508	-2.863105
H	-3.623447	3.446130	0.721881
H	-1.890642	4.390149	-3.803075
H	-3.817193	5.716069	-0.217973
H	-2.950486	6.199397	-2.485654

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	1.331180
F2	C21	1.343289
F3	C21	1.333671
F4	C21	1.336976
F5	C23	1.330183
O6	C13	1.427217
O6	N8	1.362980
O7	C18	1.213969
N8	C14	1.274297
N9	C18	1.367609
N9	C14	1.380904
N9	H37	1.012795
C10	C12	1.498030
C10	H30	1.084809
C10	C11	1.498375
C10	C13	1.492859
C11	H32	1.081996
C11	H31	1.083188
C11	C12	1.495584
C12	H33	1.082970
C12	H34	1.081849
C13	H35	1.095027
C13	H36	1.093622
C14	C15	1.484100
C15	C17	1.380255
C15	C16	1.400129
C16	C21	1.500093
C16	C20	1.386481
C17	C23	1.383677
C18	C19	1.511715
C19	C22	1.498705
C19	H39	1.093722
C19	H38	1.094269
C20	H40	1.080251
C20	C24	1.386674
C22	C26	1.390259
C22	C25	1.393349
C23	C24	1.374200
C24	H41	1.081372
C25	H42	1.083868
C25	C27	1.386654
C26	C28	1.389682
C26	H43	1.083536
C27	C29	1.389868
C27	H44	1.082349
C28	C29	1.387354
C28	H45	1.082285
C29	H46	1.082228

Solvation input


CPCM Dielectric	-0.04171570Eh
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	-1531.65986056	Eh
Nuclear Repulsion	2859.71896760	Eh
Electronic Energy	-4391.37882816	Eh
One Electron Energy	-7789.91930044	Eh
Two Electron Energy	3398.54047228	Eh
Potential Energy	-3057.43450218	Eh
Kinetic Energy	1525.77464162	Eh
Virial Ratio	2.00385720
Dispersion correction	-0.021867795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.05177	31.94812	-1.10365
y	-6.14158	5.00223	-1.13935
z	12.05075	-12.40433	-0.35358
μ [Debye]			4.13086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65986056	Eh
Final Single Point Energy	-1531.68172835
CPCM Dielectric	-0.0417157	Eh
Nuclear Repulsion	2859.7189676	Eh
Dispersion correction	-0.021867795	Eh

Report data

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