cyflufenamid_CONF20_water

Title:	cyflufenamid_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402193
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_CONF20_water
F	1.563445	1.187480	-2.155857
F	2.712617	-1.953561	2.723117
F	0.822136	-1.023830	2.308231
F	1.379056	-2.835646	1.290764
F	4.235903	1.276289	-2.367531
O	-1.639629	-1.292905	-0.874089
O	1.053020	2.051507	1.167083
N	-0.273432	-1.303132	-0.839591
N	-0.555496	0.780528	0.188574
C	-1.962458	-3.633708	-0.292010
C	-2.945176	-3.727454	0.833945
C	-2.962330	-4.747662	-0.261443
C	-2.128716	-2.556128	-1.319599
C	0.211261	-0.258424	-0.293711
C	1.694155	-0.191030	-0.272873
C	2.490952	-0.863181	0.653603
C	2.311992	0.529075	-1.272775
C	-0.116418	1.861668	0.898807
C	-1.207727	2.794559	1.378780
C	3.873022	-0.799959	0.558086
C	1.852859	-1.668078	1.744913
C	-2.415774	2.890342	0.489462
C	3.689412	0.582633	-1.372892
C	4.477633	-0.077435	-0.458691
C	-2.381852	3.692518	-0.649786
C	-3.573097	2.168806	0.769456
C	-3.482264	3.773428	-1.489205
C	-4.675091	2.244722	-0.073155
C	-4.632317	3.047350	-1.203804
H	-0.936196	-3.902259	-0.065549
H	-3.750059	-3.002767	0.864592
H	-2.576668	-4.025605	1.806974
H	-3.777902	-4.716188	-0.973883
H	-2.601546	-5.744301	-0.044208
H	-3.186149	-2.384999	-1.529101
H	-1.640084	-2.825336	-2.260191
H	-1.552043	0.697314	0.033322
H	-0.749552	3.774096	1.516517
H	-1.497444	2.440760	2.373144
H	4.503485	-1.312856	1.269552
H	5.555001	-0.029629	-0.538411
H	-1.487248	4.259967	-0.877928
H	-3.613688	1.543681	1.653780
H	-3.443531	4.404863	-2.367374
H	-5.567832	1.678637	0.158093
H	-5.491539	3.111293	-1.858511

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	1.331786
F2	C21	1.333254
F3	C21	1.339691
F4	C21	1.339386
F5	C23	1.330082
O6	C13	1.425980
O6	N8	1.366671
O7	C18	1.214741
N8	C14	1.274491
N9	C18	1.366047
N9	C14	1.378382
N9	H37	1.011995
C10	C11	1.497430
C10	C12	1.497188
C10	C13	1.498252
C10	H30	1.084720
C11	H32	1.082348
C11	H31	1.083488
C11	C12	1.496995
C12	H34	1.081964
C12	H33	1.083383
C13	H36	1.093594
C13	H35	1.091486
C14	C15	1.484571
C15	C16	1.394643
C15	C17	1.378433
C16	C21	1.498659
C16	C20	1.386809
C17	C23	1.382092
C18	C19	1.513808
C19	H38	1.090132
C19	C22	1.503143
C19	H39	1.094472
C20	C24	1.386157
C20	H40	1.080153
C22	C26	1.392267
C22	C25	1.393744
C23	C24	1.375771
C24	H41	1.081371
C25	H42	1.083681
C25	C27	1.386390
C26	C28	1.389297
C26	H43	1.083724
C27	H44	1.082308
C27	C29	1.389700
C28	H45	1.082088
C28	C29	1.387231
C29	H46	1.082124

Solvation input


CPCM Dielectric	-0.03455678Eh
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	-1531.66017675	Eh
Nuclear Repulsion	2923.23458030	Eh
Electronic Energy	-4454.89475705	Eh
One Electron Energy	-7916.85363364	Eh
Two Electron Energy	3461.95887659	Eh
Potential Energy	-3057.45751015	Eh
Kinetic Energy	1525.79733341	Eh
Virial Ratio	2.00384248
Dispersion correction	-0.023189691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.99902	38.70137	-1.29765
y	-2.43602	2.25235	-0.18367
z	-2.70878	2.64008	-0.06870
μ [Debye]			3.33582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66017675	Eh
Final Single Point Energy	-1531.68336644
CPCM Dielectric	-0.03455678	Eh
Nuclear Repulsion	2923.2345803	Eh
Dispersion correction	-0.023189691	Eh

Report data

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