cyflufenamid_CONF106_water

Title:	cyflufenamid_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402229
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_CONF106_water
F	0.682049	-0.303996	-2.238597
F	3.967425	-0.005766	2.662615
F	1.885493	0.514636	2.573492
F	2.478758	-1.552502	2.631089
F	3.062299	-0.409121	-3.458662
O	-1.342626	-1.394304	1.419518
O	1.090614	2.358740	-0.086130
N	-0.079632	-1.473665	0.891214
N	-0.460988	0.783537	0.428964
C	-2.421463	-2.959589	-0.084869
C	-3.732413	-3.645721	-0.315547
C	-3.570305	-2.202176	-0.675921
C	-2.003940	-2.652444	1.320397
C	0.326105	-0.345125	0.457294
C	1.689033	-0.335972	-0.126840
C	2.861444	-0.379859	0.626880
C	1.790884	-0.348605	-1.502135
C	-0.066910	2.054404	0.122459
C	-1.184712	3.075657	0.107654
C	4.093773	-0.447471	-0.005221
C	2.798209	-0.356745	2.123748
C	-2.529352	2.535212	-0.291698
C	3.020895	-0.404344	-2.129746
C	4.178097	-0.459035	-1.387876
C	-2.803280	2.268886	-1.632269
C	-3.499586	2.245808	0.663595
C	-4.020978	1.723122	-2.008670
C	-4.719001	1.695093	0.288846
C	-4.981803	1.431844	-1.047622
H	-1.616335	-3.224131	-0.761925
H	-4.336238	-3.888889	0.550038
H	-3.787632	-4.373534	-1.114211
H	-4.063078	-1.464555	-0.053415
H	-3.518501	-1.935602	-1.723281
H	-1.362832	-3.438573	1.729516
H	-2.876567	-2.557406	1.969083
H	-1.440511	0.632175	0.636590
H	-0.871526	3.878526	-0.559847
H	-1.230073	3.503472	1.113588
H	5.009877	-0.486642	0.564973
H	5.138313	-0.506325	-1.882759
H	-2.055914	2.490172	-2.385137
H	-3.298176	2.449097	1.708626
H	-4.221271	1.523253	-3.053232
H	-5.463799	1.475426	1.042387
H	-5.931095	1.003365	-1.341229

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	1.331871
F2	C21	1.334402
F3	C21	1.339636
F4	C21	1.337639
F5	C23	1.329569
O6	N8	1.371334
O6	C13	1.424808
O7	C18	1.214904
N8	C14	1.275348
N9	C14	1.376298
N9	C18	1.365410
N9	H37	1.012662
C10	C13	1.497810
C10	C12	1.497616
C10	H30	1.084720
C10	C11	1.497524
C11	C12	1.496653
C11	H32	1.081954
C11	H31	1.083039
C12	H34	1.081993
C12	H33	1.083708
C13	H36	1.091469
C13	H35	1.093799
C14	C15	1.482858
C15	C17	1.379119
C15	C16	1.394477
C16	C20	1.386635
C16	C21	1.498381
C17	C23	1.382002
C18	C19	1.514153
C19	H38	1.090065
C19	H39	1.094069
C19	C22	1.503203
C20	H40	1.079769
C20	C24	1.385272
C22	C26	1.392011
C22	C25	1.393950
C23	C24	1.375674
C24	H41	1.081277
C25	C27	1.386479
C25	H42	1.083667
C26	H43	1.083505
C26	C28	1.389495
C27	C29	1.389835
C27	H44	1.082208
C28	C29	1.387268
C28	H45	1.082036
C29	H46	1.082107

Solvation input


CPCM Dielectric	-0.03523847Eh
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	-1531.65939463	Eh
Nuclear Repulsion	2955.39684340	Eh
Electronic Energy	-4487.05623803	Eh
One Electron Energy	-7981.09348677	Eh
Two Electron Energy	3494.03724874	Eh
Potential Energy	-3057.47413026	Eh
Kinetic Energy	1525.81473563	Eh
Virial Ratio	2.00383052
Dispersion correction	-0.025030186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.01381	43.51278	-1.50103
y	-2.90546	2.65814	-0.24732
z	-5.63844	5.26575	-0.37269
μ [Debye]			3.98110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65939463	Eh
Final Single Point Energy	-1531.68442482
CPCM Dielectric	-0.03523847	Eh
Nuclear Repulsion	2955.3968434	Eh
Dispersion correction	-0.025030186	Eh

Report data

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