cyflufenamid_CONF177_water

Title:	cyflufenamid_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402204
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_CONF177_water
F	2.255282	-1.743244	-1.680291
F	0.524571	0.351260	2.878848
F	1.366634	2.300384	2.550477
F	-0.168466	1.562769	1.245170
F	4.841321	-1.135338	-1.308523
O	-1.515926	-2.008653	0.298978
O	0.879812	1.462669	-1.915481
N	-0.216459	-1.674080	0.560459
N	-0.562658	-0.128893	-1.163755
C	-1.352411	-4.393775	0.744678
C	-2.151401	-5.630177	1.017094
C	-1.973501	-5.148471	-0.389423
C	-1.931842	-3.074238	1.148457
C	0.202173	-0.732394	-0.189138
C	1.604640	-0.309315	0.049864
C	1.974662	0.596762	1.044385
C	2.592408	-0.878480	-0.725333
C	-0.236762	0.987540	-1.887461
C	-1.413423	1.595454	-2.614944
C	3.312504	0.907758	1.238630
C	0.927039	1.205161	1.929486
C	-2.347710	2.244299	-1.622328
C	3.924775	-0.563433	-0.532447
C	4.292921	0.329594	0.447201
C	-1.965430	3.408933	-0.958641
C	-3.581718	1.674290	-1.326310
C	-2.804657	3.992453	-0.020913
C	-4.423952	2.258648	-0.389063
C	-4.037537	3.419228	0.265884
H	-0.277388	-4.482931	0.857320
H	-3.126098	-5.511867	1.475306
H	-1.617981	-6.518275	1.329552
H	-2.828370	-4.705259	-0.885972
H	-1.320059	-5.709746	-1.044579
H	-1.684896	-2.831685	2.185732
H	-3.019598	-3.090144	1.059422
H	-1.519131	-0.453354	-1.232147
H	-1.941002	0.823336	-3.178991
H	-1.030798	2.327343	-3.325341
H	3.617210	1.603738	2.006534
H	5.336736	0.573098	0.592127
H	-1.007232	3.864527	-1.179129
H	-3.888688	0.769038	-1.836649
H	-2.496712	4.897874	0.485908
H	-5.382780	1.805892	-0.172466
H	-4.692279	3.875610	0.996752

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	1.331696
F2	C21	1.338811
F3	C21	1.333562
F4	C21	1.340262
F5	C23	1.330198
O6	C13	1.424806
O6	N8	1.367087
O7	C18	1.213783
N8	C14	1.274332
N9	C14	1.378063
N9	C18	1.369811
N9	H37	1.012321
C10	C11	1.497092
C10	C12	1.497165
C10	C13	1.496648
C10	H30	1.084579
C11	H31	1.083508
C11	H32	1.082074
C11	C12	1.497324
C12	H34	1.082241
C12	H33	1.083420
C13	H35	1.093505
C13	H36	1.091510
C14	C15	1.484261
C15	C17	1.378610
C15	C16	1.395336
C16	C20	1.387181
C16	C21	1.500356
C17	C23	1.382628
C18	C19	1.511067
C19	H38	1.092087
C19	C22	1.509695
C19	H39	1.089370
C20	H40	1.080236
C20	C24	1.386308
C22	C25	1.393912
C22	C26	1.391155
C23	C24	1.375768
C24	H41	1.081595
C25	C27	1.387131
C25	H42	1.083662
C26	H43	1.083586
C26	C28	1.388980
C27	C29	1.389544
C27	H44	1.082352
C28	C29	1.387522
C28	H45	1.082245
C29	H46	1.082192

Solvation input


CPCM Dielectric	-0.03698859Eh
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	-1531.65921802	Eh
Nuclear Repulsion	2937.83015288	Eh
Electronic Energy	-4469.48937090	Eh
One Electron Energy	-7946.32673231	Eh
Two Electron Energy	3476.83736141	Eh
Potential Energy	-3057.45155114	Eh
Kinetic Energy	1525.79233312	Eh
Virial Ratio	2.00384514
Dispersion correction	-0.023402561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.58396	32.35021	-1.23375
y	-13.26313	12.94587	-0.31726
z	-5.20856	5.27504	0.06648
μ [Debye]			3.24237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65921802	Eh
Final Single Point Energy	-1531.68262058
CPCM Dielectric	-0.03698859	Eh
Nuclear Repulsion	2937.83015288	Eh
Dispersion correction	-0.023402561	Eh

Report data

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