cyflufenamid_CONF271_gas

Title:	cyflufenamid_CONF271_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402400
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF271_gas
F	1.930126	1.417720	1.659208
F	2.663583	-2.164461	-2.974561
F	1.593874	-3.031244	-1.329933
F	0.774939	-1.334320	-2.370418
F	4.596385	1.632629	1.533302
O	-1.294827	-1.315443	1.009002
O	1.010020	2.000308	-1.435489
N	0.054242	-1.340927	0.799255
N	-0.401676	0.718703	-0.195047
C	-3.162099	-2.303458	2.028447
C	-4.205926	-2.460939	0.968357
C	-4.072279	-3.492574	2.042871
C	-1.721129	-2.490251	1.677003
C	0.447393	-0.301301	0.179986
C	1.909562	-0.189224	-0.038926
C	2.622908	-0.941186	-0.970218
C	2.601780	0.675893	0.784085
C	-0.085368	1.799359	-0.974099
C	-1.245675	2.750147	-1.251405
C	4.003889	-0.825297	-1.038084
C	1.909020	-1.871460	-1.909841
C	-2.497288	2.538481	-0.449787
C	3.976091	0.791110	0.713236
C	4.685702	0.035509	-0.193821
C	-3.507832	1.700775	-0.914683
C	-2.652963	3.143217	0.795052
C	-4.646266	1.472839	-0.155823
C	-3.791042	2.920415	1.553967
C	-4.790898	2.083396	1.080357
H	-3.350782	-1.543969	2.779700
H	-3.878683	-2.718775	-0.030949
H	-5.058014	-1.794869	0.993749
H	-3.660923	-4.457989	1.775754
H	-4.831252	-3.540387	2.811811
H	-1.589047	-3.362721	1.026447
H	-1.114421	-2.651004	2.573370
H	-1.354260	0.624440	0.128847
H	-1.457918	2.668438	-2.320840
H	-0.855490	3.758872	-1.104768
H	4.567751	-1.400041	-1.757683
H	5.761609	0.128740	-0.244709
H	-3.402419	1.220706	-1.880551
H	-1.874160	3.794551	1.173573
H	-5.421748	0.819822	-0.533862
H	-3.897755	3.402190	2.516887
H	-5.680408	1.911337	1.671752

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	1.329386
F2	C21	1.337477
F3	C21	1.334432
F4	C21	1.336709
F5	C23	1.328694
O6	N8	1.365515
O6	C13	1.417086
O7	C18	1.205461
N8	C14	1.272354
N9	C18	1.369230
N9	C14	1.379121
N9	H37	1.010549
C10	C13	1.494924
C10	H30	1.084807
C10	C12	1.497542
C10	C11	1.496050
C11	H31	1.082673
C11	H32	1.081826
C11	C12	1.495564
C12	H33	1.082863
C12	H34	1.081478
C13	H35	1.096300
C13	H36	1.094262
C14	C15	1.482708
C15	C16	1.393418
C15	C17	1.380196
C16	C20	1.387496
C16	C21	1.502643
C17	C23	1.380951
C18	C19	1.525519
C19	H39	1.091454
C19	H38	1.093350
C19	C22	1.501309
C20	C24	1.385148
C20	H40	1.079858
C22	C26	1.392682
C22	C25	1.392508
C23	C24	1.377401
C24	H41	1.081137
C25	H42	1.083734
C25	C27	1.387031
C26	H43	1.083535
C26	C28	1.385935
C27	H44	1.081997
C27	C29	1.386304
C28	H45	1.081993
C28	C29	1.387306
C29	H46	1.081934

Total SCF energy

	Value	Units
Total Energy	-1531.64802024	Eh
Nuclear Repulsion	2921.69664663	Eh
Electronic Energy	-4453.34466687	Eh
One Electron Energy	-7912.62162339	Eh
Two Electron Energy	3459.27695651	Eh
Potential Energy	-3057.49306950	Eh
Kinetic Energy	1525.84504926	Eh
Virial Ratio	2.00380312
Dispersion correction	-0.023743694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.57402	44.33280	-1.24122
y	0.46465	-0.41040	0.05425
z	12.42202	-11.95354	0.46848
μ [Debye]			3.37498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64802024	Eh
Final Single Point Energy	-1531.67176393
Nuclear Repulsion	2921.69664663	Eh
Dispersion correction	-0.023743694	Eh

Report data

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