cyflufenamid_CONF58_water

Title:	cyflufenamid_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402107
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_CONF58_water
F	2.686599	1.073327	2.072134
F	-0.123631	-0.570242	-1.712030
F	1.272695	-1.562238	-3.005375
F	0.528931	-2.570660	-1.264372
F	5.202821	0.765971	1.185394
O	-1.139821	-0.695182	2.156121
O	1.154929	2.391343	-0.616119
N	0.045819	-0.992648	1.531604
N	-0.185137	1.207327	0.791464
C	-2.737232	-2.282603	1.248234
C	-2.194027	-3.274171	0.266726
C	-3.272053	-3.681526	1.220813
C	-1.917530	-1.855454	2.428084
C	0.493579	0.013911	0.886201
C	1.833962	-0.146676	0.269161
C	2.077144	-0.829255	-0.921941
C	2.908058	0.385826	0.953157
C	0.099859	2.263453	-0.031102
C	-1.032848	3.263417	-0.131630
C	3.378333	-0.994065	-1.376397
C	0.939818	-1.383443	-1.725859
C	-2.342688	2.582544	-0.429875
C	4.200984	0.230444	0.492972
C	4.445358	-0.468962	-0.666945
C	-2.545436	1.994347	-1.677176
C	-3.331038	2.461598	0.541673
C	-3.711874	1.295292	-1.945114
C	-4.499973	1.758240	0.275681
C	-4.691529	1.171312	-0.966643
H	-3.392480	-1.511467	0.853304
H	-1.200400	-3.665140	0.442354
H	-2.451457	-3.149181	-0.777293
H	-3.002311	-4.343461	2.035622
H	-4.273021	-3.834494	0.838343
H	-1.276131	-2.668349	2.781252
H	-2.565408	-1.558989	3.254641
H	-1.097251	1.200970	1.230962
H	-0.772862	3.980900	-0.909184
H	-1.092173	3.811024	0.813173
H	3.582230	-1.528864	-2.292549
H	5.460531	-0.593824	-1.017937
H	-1.780900	2.081241	-2.440727
H	-3.183248	2.913007	1.515792
H	-3.855534	0.842472	-2.917451
H	-5.259234	1.669234	1.041678
H	-5.600749	0.622762	-1.174907

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	1.331845
F2	C21	1.338810
F3	C21	1.334142
F4	C21	1.338388
F5	C23	1.330381
O6	C13	1.423034
O6	N8	1.372680
O7	C18	1.213167
N8	C14	1.276791
N9	H37	1.012497
N9	C14	1.376180
N9	C18	1.368663
C10	C12	1.497922
C10	C13	1.498804
C10	H30	1.086264
C10	C11	1.497210
C11	C12	1.496115
C11	H32	1.082529
C11	H31	1.082126
C12	H33	1.083897
C12	H34	1.082414
C13	H36	1.091253
C13	H35	1.094038
C14	C15	1.484302
C15	C16	1.394194
C15	C17	1.380250
C16	C20	1.388087
C16	C21	1.498973
C17	C23	1.381149
C18	C19	1.514285
C19	H38	1.089479
C19	H39	1.093639
C19	C22	1.506061
C20	H40	1.080240
C20	C24	1.384774
C22	C26	1.391175
C22	C25	1.393859
C23	C24	1.376334
C24	H41	1.081370
C25	C27	1.386018
C25	H42	1.084009
C26	H43	1.083753
C26	C28	1.389918
C27	C29	1.390144
C27	H44	1.082185
C28	C29	1.387280
C28	H45	1.082197
C29	H46	1.082110

Solvation input


CPCM Dielectric	-0.03468312Eh
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	-1531.65788109	Eh
Nuclear Repulsion	3001.74788973	Eh
Electronic Energy	-4533.40577082	Eh
One Electron Energy	-8073.94236313	Eh
Two Electron Energy	3540.53659231	Eh
Potential Energy	-3057.45644951	Eh
Kinetic Energy	1525.79856842	Eh
Virial Ratio	2.00384016
Dispersion correction	-0.026019042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.80286	37.39648	-1.40638
y	-2.69908	2.53733	-0.16175
z	5.82056	-5.72218	0.09837
μ [Debye]			3.60698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65788109	Eh
Final Single Point Energy	-1531.68390013
CPCM Dielectric	-0.03468312	Eh
Nuclear Repulsion	3001.74788973	Eh
Dispersion correction	-0.026019042	Eh

Report data

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