cyflufenamid_CONF453_water

Title:	cyflufenamid_CONF453_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402119
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_CONF453_water
F	1.377789	1.213595	1.830661
F	0.303959	-1.791178	-2.065602
F	2.190901	-2.008086	-3.062235
F	1.790857	-3.141440	-1.288824
F	3.697288	2.319240	1.105455
O	-0.953924	-2.547349	1.444574
O	-0.349465	1.392225	-1.024107
N	0.264724	-2.087602	1.042392
N	-0.944454	-0.145610	0.535771
C	-2.234141	-4.433533	2.039059
C	-2.527845	-5.458256	3.091530
C	-3.102659	-4.081622	3.208717
C	-0.850254	-3.878439	1.950404
C	0.204532	-0.910228	0.557564
C	1.485266	-0.338757	0.077692
C	2.184498	-0.828719	-1.028287
C	2.029596	0.718654	0.779324
C	-1.151208	0.980819	-0.210718
C	-2.480193	1.648460	0.056540
C	3.403743	-0.270603	-1.384616
C	1.617788	-1.944069	-1.857517
C	-2.526811	3.049250	-0.474808
C	3.232642	1.287229	0.406390
C	3.932783	0.791442	-0.669034
C	-3.234094	3.352940	-1.632284
C	-1.840901	4.069016	0.181925
C	-3.260482	4.651592	-2.125780
C	-1.863140	5.365710	-0.308975
C	-2.574540	5.660952	-1.466012
H	-2.732647	-4.570061	1.085028
H	-1.728693	-5.735853	3.767893
H	-3.189582	-6.272739	2.827420
H	-2.692257	-3.423332	3.965077
H	-4.162055	-3.950490	3.030085
H	-0.233671	-4.477249	1.274551
H	-0.367845	-3.871381	2.933854
H	-1.704400	-0.455211	1.128166
H	-2.684981	1.631406	1.129940
H	-3.255445	1.032515	-0.409571
H	3.958752	-0.642803	-2.233168
H	4.877719	1.234254	-0.953142
H	-3.770998	2.568495	-2.152141
H	-1.285880	3.846155	1.086151
H	-3.817499	4.873034	-3.026939
H	-1.326618	6.147967	0.212341
H	-2.595651	6.673297	-1.847963

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	1.332339
F2	C21	1.338963
F3	C21	1.335628
F4	C21	1.336810
F5	C23	1.330276
O6	C13	1.427730
O6	N8	1.363166
O7	C18	1.213939
N8	C14	1.274712
N9	C18	1.367054
N9	C14	1.380320
N9	H37	1.012078
C10	H30	1.085045
C10	C11	1.498003
C10	C12	1.498754
C10	C13	1.493698
C11	H32	1.082143
C11	H31	1.083130
C11	C12	1.496417
C12	H33	1.083446
C12	H34	1.082324
C13	H36	1.095419
C13	H35	1.093401
C14	C15	1.482274
C15	C17	1.380833
C15	C16	1.397204
C16	C21	1.500929
C16	C20	1.387452
C17	C23	1.381911
C18	C19	1.511083
C19	C22	1.498905
C19	H38	1.092894
C19	H39	1.094378
C20	H40	1.080096
C20	C24	1.385598
C22	C26	1.393447
C22	C25	1.390046
C23	C24	1.375696
C24	H41	1.081528
C25	C27	1.389508
C25	H42	1.083453
C26	H43	1.084131
C26	C28	1.386684
C27	C29	1.387306
C27	H44	1.082309
C28	C29	1.389961
C28	H45	1.082383
C29	H46	1.082208

Solvation input


CPCM Dielectric	-0.04154307Eh
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	-1531.66020590	Eh
Nuclear Repulsion	2850.68847110	Eh
Electronic Energy	-4382.34867700	Eh
One Electron Energy	-7772.14949247	Eh
Two Electron Energy	3389.80081547	Eh
Potential Energy	-3057.45019654	Eh
Kinetic Energy	1525.78999063	Eh
Virial Ratio	2.00384733
Dispersion correction	-0.021418259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.91527	32.94718	-0.96809
y	-1.74727	1.30276	-0.44452
z	14.63168	-13.58676	1.04492
μ [Debye]			3.79287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6602059	Eh
Final Single Point Energy	-1531.68162416
CPCM Dielectric	-0.04154307	Eh
Nuclear Repulsion	2850.6884711	Eh
Dispersion correction	-0.021418259	Eh

Report data

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