cyflufenamid_CONF259_gas

Title:	cyflufenamid_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402405
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_CONF259_gas
F	2.652001	0.239105	2.429864
F	0.353519	-1.560260	-1.717983
F	0.682340	0.402132	-2.540286
F	1.839071	-1.268326	-3.237346
F	5.223082	0.263420	1.714503
O	-1.083503	-1.187836	1.791853
O	1.171125	2.423624	-0.004996
N	0.222876	-1.268784	1.403677
N	-0.312688	0.740502	0.337797
C	-2.870786	-2.198934	2.930773
C	-4.074769	-2.097629	2.046516
C	-3.878525	-3.306702	2.904193
C	-1.524599	-2.425940	2.321061
C	0.564570	-0.260741	0.708941
C	1.969338	-0.225401	0.234631
C	2.336124	-0.447508	-1.095715
C	2.964628	0.014042	1.161354
C	0.035695	2.020274	-0.006056
C	-1.139328	2.929249	-0.346763
C	3.670669	-0.401659	-1.465956
C	1.298851	-0.721072	-2.145569
C	-2.411808	2.240916	-0.750666
C	4.297738	0.041972	0.787716
C	4.657087	-0.155112	-0.525366
C	-3.437809	2.031187	0.166053
C	-2.570613	1.766537	-2.051003
C	-4.596018	1.361262	-0.204690
C	-3.727591	1.103415	-2.425192
C	-4.743306	0.896079	-1.501781
H	-2.865855	-1.572046	3.816185
H	-3.931586	-2.196585	0.977670
H	-4.848221	-1.392460	2.320340
H	-3.605739	-4.236703	2.420893
H	-4.513006	-3.436329	3.770487
H	-1.583793	-3.177897	1.524701
H	-0.808856	-2.787243	3.065323
H	-1.294236	0.511932	0.415319
H	-0.791395	3.599630	-1.133873
H	-1.308352	3.561146	0.530187
H	3.962802	-0.568604	-2.491984
H	5.700202	-0.122932	-0.807726
H	-3.332722	2.397173	1.180822
H	-1.780595	1.919207	-2.775912
H	-5.384303	1.207926	0.520533
H	-3.836939	0.745720	-3.440471
H	-5.646584	0.377571	-1.794845

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	1.325710
F2	C21	1.334436
F3	C21	1.340699
F4	C21	1.335403
F5	C23	1.328245
O6	N8	1.365232
O6	C13	1.416873
O7	C18	1.204945
N8	C14	1.271048
N9	C18	1.370190
N9	C14	1.381961
N9	H37	1.010787
C10	C13	1.495159
C10	H30	1.084881
C10	C12	1.497796
C10	C11	1.497247
C11	H31	1.082924
C11	H32	1.081883
C11	C12	1.495319
C12	H33	1.083002
C12	H34	1.081589
C13	H35	1.096874
C13	H36	1.093962
C14	C15	1.483102
C15	C16	1.397742
C15	C17	1.380851
C16	C20	1.385710
C16	C21	1.500988
C17	C23	1.384763
C18	C19	1.524138
C19	H38	1.090876
C19	C22	1.502047
C19	H39	1.094031
C20	C24	1.385105
C20	H40	1.079790
C22	C25	1.391775
C22	C26	1.393245
C23	C24	1.375557
C24	H41	1.081134
C25	H42	1.083857
C25	C27	1.388416
C26	C28	1.385044
C26	H43	1.083019
C27	H44	1.082060
C27	C29	1.385833
C28	C29	1.388291
C28	H45	1.081986
C29	H46	1.081965

Total SCF energy

	Value	Units
Total Energy	-1531.64635376	Eh
Nuclear Repulsion	2945.74216978	Eh
Electronic Energy	-4477.38852354	Eh
One Electron Energy	-7960.60447502	Eh
Two Electron Energy	3483.21595149	Eh
Potential Energy	-3057.48792176	Eh
Kinetic Energy	1525.84156800	Eh
Virial Ratio	2.00380432
Dispersion correction	-0.024360524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.88389	42.61041	-1.27348
y	-2.95935	2.68830	-0.27105
z	10.56198	-10.84501	-0.28303
μ [Debye]			3.38673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64635376	Eh
Final Single Point Energy	-1531.67071428
Nuclear Repulsion	2945.74216978	Eh
Dispersion correction	-0.024360524	Eh

Report data

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