cyflufenamid_CONF371_water

Title:	cyflufenamid_CONF371_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402138
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_CONF371_water
F	2.044588	1.217258	2.008452
F	1.157070	-3.136930	-0.999353
F	-0.297613	-1.610036	-1.423020
F	1.245463	-2.050983	-2.846195
F	4.345832	1.888117	0.814658
O	-0.854620	-1.953972	2.377744
O	-0.197891	1.558925	-0.710406
N	0.297424	-1.729913	1.678323
N	-0.750858	0.290079	1.091213
C	-1.081101	-4.306357	1.799473
C	-1.884743	-5.530544	2.115996
C	-2.449816	-4.476146	1.215799
C	-0.873138	-3.288355	2.879169
C	0.283819	-0.622961	1.048557
C	1.524428	-0.299014	0.302686
C	1.891180	-0.902891	-0.900665
C	2.377066	0.632393	0.857872
C	-0.921862	1.349684	0.240676
C	-2.073376	2.252005	0.621874
C	3.090764	-0.566336	-1.510087
C	0.997745	-1.923466	-1.541508
C	-2.489888	3.153056	-0.501362
C	3.566289	0.974948	0.241964
C	3.932336	0.377810	-0.942275
C	-1.802006	4.336598	-0.756009
C	-3.554980	2.804594	-1.325800
C	-2.172848	5.156546	-1.812557
C	-3.929266	3.623009	-2.383374
C	-3.237105	4.800620	-2.630925
H	-0.245212	-4.442143	1.122282
H	-2.297830	-5.621247	3.113276
H	-1.571406	-6.468925	1.677834
H	-3.246645	-3.852453	1.602804
H	-2.527330	-4.691782	0.158081
H	0.047365	-3.483342	3.436427
H	-1.703659	-3.304492	3.586935
H	-1.466050	0.135739	1.789741
H	-1.740402	2.839036	1.484007
H	-2.913949	1.648557	0.970995
H	3.388291	-1.024414	-2.441999
H	4.864551	0.647205	-1.420067
H	-0.974745	4.624031	-0.118024
H	-4.099815	1.887156	-1.136797
H	-1.630113	6.074730	-1.997405
H	-4.762033	3.339625	-3.013881
H	-3.527419	5.440254	-3.454301

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	1.332833
F2	C21	1.338586
F3	C21	1.337995
F4	C21	1.334104
F5	C23	1.330242
O6	C13	1.425604
O6	N8	1.366235
O7	C18	1.213455
N8	C14	1.273630
N9	C18	1.369459
N9	C14	1.380586
N9	H37	1.011564
C10	C11	1.498219
C10	C12	1.497626
C10	H30	1.084314
C10	C13	1.498439
C11	H32	1.082000
C11	H31	1.083252
C11	C12	1.497136
C12	H34	1.082254
C12	H33	1.083375
C13	H35	1.093564
C13	H36	1.091310
C14	C15	1.483366
C15	C17	1.379399
C15	C16	1.395431
C16	C21	1.500160
C16	C20	1.386963
C17	C23	1.382367
C18	C19	1.511780
C19	C22	1.499011
C19	H38	1.094875
C19	H39	1.092061
C20	C24	1.386386
C20	H40	1.080193
C22	C25	1.392407
C22	C26	1.391239
C23	C24	1.375858
C24	H41	1.081612
C25	C27	1.387852
C25	H42	1.083514
C26	C28	1.388653
C26	H43	1.083633
C27	H44	1.082493
C27	C29	1.388903
C28	H45	1.082288
C28	C29	1.388213
C29	H46	1.082295

Solvation input


CPCM Dielectric	-0.04141044Eh
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	-1531.66069485	Eh
Nuclear Repulsion	2883.90173275	Eh
Electronic Energy	-4415.56242760	Eh
One Electron Energy	-7838.73827092	Eh
Two Electron Energy	3423.17584331	Eh
Potential Energy	-3057.44988444	Eh
Kinetic Energy	1525.78918959	Eh
Virial Ratio	2.00384818
Dispersion correction	-0.022184941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.00238	30.19613	-0.80624
y	-2.11917	1.97193	-0.14723
z	7.64784	-6.67051	0.97732
μ [Debye]			3.24203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66069485	Eh
Final Single Point Energy	-1531.68287979
CPCM Dielectric	-0.04141044	Eh
Nuclear Repulsion	2883.90173275	Eh
Dispersion correction	-0.022184941	Eh

Report data

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