cyflufenamid_CONF5_water

Title:	cyflufenamid_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402110
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_CONF5_water
F	2.724559	1.153392	2.059172
F	0.678573	-2.666523	-1.135540
F	-0.044850	-0.709915	-1.658802
F	1.379421	-1.704747	-2.920550
F	5.243875	0.937003	1.153277
O	-1.000508	-0.850299	2.221611
O	1.093203	2.285971	-0.678336
N	0.209751	-1.052032	1.608147
N	-0.186050	1.101015	0.783171
C	-2.239599	-2.681174	1.218378
C	-3.571154	-3.363209	1.295304
C	-3.450084	-2.034773	0.617119
C	-1.657207	-2.090973	2.465724
C	0.570425	-0.039640	0.920539
C	1.912052	-0.145496	0.294760
C	2.170853	-0.855135	-0.877852
C	2.966939	0.449949	0.954019
C	0.055857	2.150598	-0.063362
C	-1.094503	3.128107	-0.156614
C	3.473164	-0.972595	-1.342811
C	1.047553	-1.485491	-1.647088
C	-2.383246	2.438651	-0.522772
C	4.261601	0.339675	0.483678
C	4.523557	-0.379177	-0.660786
C	-3.416786	2.309227	0.399219
C	-2.534204	1.878817	-1.790565
C	-4.581931	1.630002	0.063939
C	-3.696204	1.201081	-2.126666
C	-4.722879	1.072300	-1.198422
H	-1.523160	-3.104759	0.523241
H	-4.067009	-3.398887	2.257687
H	-3.724239	-4.242517	0.683632
H	-3.862488	-1.168322	1.120487
H	-3.523588	-1.996952	-0.462190
H	-0.964714	-2.784066	2.951759
H	-2.446711	-1.848669	3.179369
H	-1.089867	1.077052	1.238909
H	-0.827986	3.880943	-0.897498
H	-1.196550	3.636328	0.806053
H	3.694890	-1.523035	-2.245605
H	5.538435	-0.469757	-1.023529
H	-3.309037	2.740725	1.387399
H	-1.736796	1.974806	-2.518474
H	-5.377646	1.536620	0.791512
H	-3.801596	0.772196	-3.114683
H	-5.629027	0.542220	-1.461000

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	1.332270
F2	C21	1.338904
F3	C21	1.339776
F4	C21	1.334135
F5	C23	1.330423
O6	N8	1.371773
O6	C13	1.424822
O7	C18	1.213510
N8	C14	1.275864
N9	H37	1.012500
N9	C14	1.375579
N9	C18	1.369949
C10	C13	1.497795
C10	C11	1.498041
C10	C12	1.498206
C10	H30	1.084401
C11	H31	1.083202
C11	H32	1.082017
C11	C12	1.496441
C12	H33	1.083602
C12	H34	1.082470
C13	H36	1.091475
C13	H35	1.093688
C14	C15	1.484172
C15	C17	1.379117
C15	C16	1.394842
C16	C20	1.387803
C16	C21	1.500292
C17	C23	1.381858
C18	C19	1.512464
C19	H39	1.093357
C19	C22	1.506745
C19	H38	1.089359
C20	C24	1.385867
C20	H40	1.080363
C22	C26	1.394095
C22	C25	1.391051
C23	C24	1.376651
C24	H41	1.081557
C25	H42	1.083651
C25	C27	1.389720
C26	H43	1.083940
C26	C28	1.386555
C27	H44	1.082241
C27	C29	1.387247
C28	H45	1.082233
C28	C29	1.390066
C29	H46	1.082144

Solvation input


CPCM Dielectric	-0.03521498Eh
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	-1531.65924381	Eh
Nuclear Repulsion	2996.86663606	Eh
Electronic Energy	-4528.52587987	Eh
One Electron Energy	-8064.14560845	Eh
Two Electron Energy	3535.61972858	Eh
Potential Energy	-3057.44709885	Eh
Kinetic Energy	1525.78785504	Eh
Virial Ratio	2.00384810
Dispersion correction	-0.026215626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.24372	39.86395	-1.37977
y	-1.12188	0.94600	-0.17588
z	5.54413	-5.45161	0.09253
μ [Debye]			3.54328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65924381	Eh
Final Single Point Energy	-1531.68545944
CPCM Dielectric	-0.03521498	Eh
Nuclear Repulsion	2996.86663606	Eh
Dispersion correction	-0.026215626	Eh

Report data

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