cyflufenamid_CONF254_gas

Title:	cyflufenamid_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402406
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_CONF254_gas
F	1.987301	1.101983	2.089897
F	0.794505	-0.910114	-2.352440
F	2.665500	-1.674209	-3.079291
F	1.569796	-2.763218	-1.585560
F	4.671748	1.237948	2.022897
O	-1.328979	-1.404335	0.793851
O	1.171270	2.205548	-0.950726
N	0.035222	-1.394655	0.734670
N	-0.350384	0.757086	-0.077998
C	-3.285037	-2.642763	1.173477
C	-4.138567	-3.282834	2.225291
C	-4.142313	-1.796481	2.061266
C	-1.800144	-2.619981	1.348422
C	0.472230	-0.291899	0.275244
C	1.945309	-0.185541	0.136730
C	2.648682	-0.790217	-0.903353
C	2.648171	0.499805	1.106413
C	0.028222	1.917000	-0.698744
C	-1.119964	2.844876	-1.081583
C	4.032820	-0.713627	-0.940068
C	1.915947	-1.537069	-1.980698
C	-2.488572	2.456494	-0.603729
C	4.028321	0.575156	1.067357
C	4.726008	-0.034409	0.047741
C	-2.922388	2.814925	0.670194
C	-3.332573	1.693067	-1.405333
C	-4.170032	2.424200	1.130090
C	-4.581379	1.299695	-0.948001
C	-5.003416	1.665711	0.320828
H	-3.618624	-2.756860	0.147495
H	-3.650813	-3.699628	3.097775
H	-5.006744	-3.842039	1.903287
H	-3.651562	-1.194925	2.815960
H	-5.011820	-1.324223	1.624323
H	-1.329523	-3.467000	0.840433
H	-1.533162	-2.678709	2.410410
H	-1.335522	0.600779	0.084844
H	-1.100825	2.912132	-2.172538
H	-0.847400	3.838688	-0.720586
H	4.588677	-1.177013	-1.741783
H	5.805095	0.029645	0.026182
H	-2.275070	3.404922	1.308298
H	-3.008164	1.402873	-2.397749
H	-4.492675	2.713592	2.121414
H	-5.225873	0.709629	-1.586015
H	-5.979604	1.364808	0.677581

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	1.329138
F2	C21	1.337496
F3	C21	1.336991
F4	C21	1.333940
F5	C23	1.329040
O6	N8	1.365518
O6	C13	1.416806
O7	C18	1.205535
N8	C14	1.272053
N9	C18	1.368966
N9	C14	1.379073
N9	H37	1.010666
C10	C13	1.495337
C10	H30	1.084867
C10	C12	1.496424
C10	C11	1.498171
C11	H32	1.081725
C11	C12	1.495381
C11	H31	1.082982
C12	H33	1.082714
C12	H34	1.081660
C13	H35	1.094065
C13	H36	1.096607
C14	C15	1.483395
C15	C16	1.393607
C15	C17	1.379855
C16	C20	1.386742
C16	C21	1.501786
C17	C23	1.382757
C18	C19	1.525074
C19	H39	1.091912
C19	H38	1.093194
C19	C22	1.500757
C20	C24	1.384779
C20	H40	1.080023
C22	C26	1.392023
C22	C25	1.392677
C23	C24	1.377662
C24	H41	1.081201
C25	C27	1.385924
C25	H42	1.083648
C26	H43	1.083671
C26	C28	1.386871
C27	C29	1.387350
C27	H44	1.081929
C28	C29	1.386366
C28	H45	1.081948
C29	H46	1.082016

Total SCF energy

	Value	Units
Total Energy	-1531.64794027	Eh
Nuclear Repulsion	2930.21387144	Eh
Electronic Energy	-4461.86181170	Eh
One Electron Energy	-7929.66621771	Eh
Two Electron Energy	3467.80440600	Eh
Potential Energy	-3057.49759051	Eh
Kinetic Energy	1525.84965024	Eh
Virial Ratio	2.00380004
Dispersion correction	-0.024174424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.24830	44.95401	-1.29430
y	-0.03951	-0.02581	-0.06532
z	10.71832	-10.57368	0.14463
μ [Debye]			3.31448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64794027	Eh
Final Single Point Energy	-1531.67211469
Nuclear Repulsion	2930.21387144	Eh
Dispersion correction	-0.024174424	Eh

Report data

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