cyflufenamid_CONF391_water

Title:	cyflufenamid_CONF391_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402131
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_CONF391_water
F	2.274631	0.869133	2.146579
F	0.725508	-1.674336	-2.988980
F	0.324574	-2.723288	-1.160471
F	-0.699827	-0.884045	-1.592523
F	4.570108	1.340702	0.861227
O	-0.910111	-1.830191	2.532760
O	-0.025266	2.003479	-0.147220
N	0.218856	-1.637761	1.788157
N	-0.882996	0.318399	1.113366
C	-1.203373	-4.229132	2.175480
C	-0.099599	-4.885358	1.404444
C	-0.750727	-5.612075	2.537453
C	-0.904824	-3.120516	3.137773
C	0.183873	-0.556169	1.115480
C	1.399330	-0.282583	0.305011
C	1.575804	-0.734096	-1.005778
C	2.427743	0.412451	0.904537
C	-0.963897	1.504912	0.439196
C	-2.323715	2.159858	0.516984
C	2.762873	-0.478791	-1.675037
C	0.484629	-1.503834	-1.689194
C	-2.557195	3.091352	-0.635462
C	3.611298	0.663744	0.234622
C	3.786706	0.222551	-1.056190
C	-2.738525	2.576571	-1.917884
C	-2.581397	4.469066	-0.454597
C	-2.941124	3.423157	-2.996863
C	-2.787647	5.320542	-1.533583
C	-2.966381	4.799988	-2.807053
H	-2.165373	-4.154456	1.679035
H	0.909190	-4.521087	1.549403
H	-0.314416	-5.215577	0.396426
H	-0.185157	-5.733711	3.453702
H	-1.411589	-6.438393	2.311401
H	0.050386	-3.290203	3.644908
H	-1.680572	-3.058482	3.902588
H	-1.715824	0.003766	1.593987
H	-2.368247	2.702516	1.466411
H	-3.103438	1.396167	0.563933
H	2.915308	-0.820643	-2.688208
H	4.712937	0.422305	-1.577787
H	-2.718211	1.503520	-2.072589
H	-2.439608	4.881138	0.537302
H	-3.080627	3.009673	-3.987308
H	-2.806683	6.391332	-1.377052
H	-3.126494	5.461849	-3.648165

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	1.332167
F2	C21	1.332868
F3	C21	1.338743
F4	C21	1.340306
F5	C23	1.330497
O6	C13	1.425134
O6	N8	1.366027
O7	C18	1.213870
N8	C14	1.274190
N9	H37	1.011728
N9	C18	1.367064
N9	C14	1.379523
C10	C12	1.499481
C10	H30	1.085117
C10	C13	1.498055
C10	C11	1.497814
C11	C12	1.495257
C11	H32	1.082262
C11	H31	1.082295
C12	H33	1.083594
C12	H34	1.081961
C13	H36	1.091135
C13	H35	1.094717
C14	C15	1.486286
C15	C16	1.397560
C15	C17	1.378455
C16	C20	1.386442
C16	C21	1.500072
C17	C23	1.383017
C18	C19	1.511327
C19	C22	1.500109
C19	H38	1.094474
C19	H39	1.092427
C20	C24	1.386754
C20	H40	1.080099
C22	C26	1.389746
C22	C25	1.393731
C23	C24	1.375360
C24	H41	1.081605
C25	C27	1.386344
C25	H42	1.084336
C26	C28	1.389878
C26	H43	1.083407
C27	C29	1.390082
C27	H44	1.082318
C28	H45	1.082338
C28	C29	1.387317
C29	H46	1.082204

Solvation input


CPCM Dielectric	-0.04069083Eh
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	-1531.65932924	Eh
Nuclear Repulsion	2902.22059373	Eh
Electronic Energy	-4433.87992297	Eh
One Electron Energy	-7875.27659931	Eh
Two Electron Energy	3441.39667635	Eh
Potential Energy	-3057.44454679	Eh
Kinetic Energy	1525.78521755	Eh
Virial Ratio	2.00384989
Dispersion correction	-0.022882255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.47003	23.28478	-1.18525
y	-4.30613	3.62288	-0.68326
z	8.07035	-7.72143	0.34892
μ [Debye]			3.58871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65932924	Eh
Final Single Point Energy	-1531.68221149
CPCM Dielectric	-0.04069083	Eh
Nuclear Repulsion	2902.22059373	Eh
Dispersion correction	-0.022882255	Eh

Report data

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