cyflufenamid_CONF146_gas

Title:	cyflufenamid_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402434
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_CONF146_gas
F	1.235732	0.799215	2.006066
F	1.756963	-2.771851	-1.908845
F	1.167444	-0.879492	-2.744627
F	3.165922	-1.617385	-3.041121
F	3.855375	1.026229	2.545996
O	-1.618340	-1.657100	0.017940
O	1.066093	2.058319	-1.192249
N	-0.261212	-1.605478	0.178832
N	-0.555480	0.582593	-0.585287
C	-2.084631	-2.602604	2.205171
C	-3.059032	-1.683979	2.871434
C	-3.189291	-3.164599	3.046093
C	-2.138581	-2.774741	0.716784
C	0.216483	-0.477769	-0.162182
C	1.682762	-0.326476	0.003599
C	2.622419	-0.830767	-0.893787
C	2.124400	0.302956	1.149280
C	-0.100236	1.782375	-1.068619
C	-1.205287	2.743670	-1.489840
C	3.975475	-0.694901	-0.621726
C	2.174780	-1.527256	-2.148883
C	-2.504074	2.588651	-0.751304
C	3.473896	0.428863	1.421793
C	4.404978	-0.066681	0.536604
C	-2.629450	3.068877	0.550484
C	-3.583485	1.923753	-1.324585
C	-3.802877	2.885356	1.262072
C	-4.760430	1.735634	-0.612526
C	-4.872105	2.215462	0.682522
H	-1.087159	-2.641075	2.628735
H	-3.785379	-1.174194	2.249965
H	-2.712466	-1.094625	3.709777
H	-4.008919	-3.667819	2.547417
H	-2.931032	-3.598500	4.002851
H	-3.173768	-2.857786	0.377547
H	-1.606843	-3.679914	0.408170
H	-1.553534	0.445507	-0.504541
H	-1.357352	2.598229	-2.563696
H	-0.802695	3.750483	-1.374646
H	4.715871	-1.072820	-1.311016
H	5.459019	0.040708	0.752120
H	-1.796772	3.587090	1.011192
H	-3.504190	1.547979	-2.338186
H	-3.884450	3.265625	2.271619
H	-5.590519	1.216889	-1.073817
H	-5.789220	2.072616	1.238441

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	1.330446
F2	C21	1.334618
F3	C21	1.337623
F4	C21	1.336628
F5	C23	1.328986
O6	C13	1.417094
O6	N8	1.367606
O7	C18	1.204887
N8	C14	1.271303
N9	C18	1.371253
N9	C14	1.378155
N9	H37	1.010655
C10	C13	1.499279
C10	C11	1.495739
C10	C12	1.497752
C10	H30	1.084360
C11	H31	1.083367
C11	H32	1.081788
C11	C12	1.496566
C12	H33	1.083374
C12	H34	1.081829
C13	H35	1.092516
C13	H36	1.094224
C14	C15	1.483357
C15	C16	1.393760
C15	C17	1.379788
C16	C20	1.386808
C16	C21	1.503577
C17	C23	1.382482
C18	C19	1.524025
C19	H38	1.094278
C19	H39	1.090423
C19	C22	1.502103
C20	C24	1.385952
C20	H40	1.079875
C22	C25	1.393194
C22	C26	1.391355
C23	C24	1.376967
C24	H41	1.081195
C25	H42	1.083582
C25	C27	1.384546
C26	H43	1.083919
C26	C28	1.388386
C27	H44	1.081871
C27	C29	1.388483
C28	H45	1.082097
C28	C29	1.385589
C29	H46	1.081920

Total SCF energy

	Value	Units
Total Energy	-1531.64768677	Eh
Nuclear Repulsion	2935.95871419	Eh
Electronic Energy	-4467.60640096	Eh
One Electron Energy	-7941.21177864	Eh
Two Electron Energy	3473.60537768	Eh
Potential Energy	-3057.48273773	Eh
Kinetic Energy	1525.83505095	Eh
Virial Ratio	2.00380948
Dispersion correction	-0.023692067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.69663	40.54900	-1.14763
y	2.23354	-2.11339	0.12015
z	14.38743	-13.99485	0.39258
μ [Debye]			3.09808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64768677	Eh
Final Single Point Energy	-1531.67137884
Nuclear Repulsion	2935.95871419	Eh
Dispersion correction	-0.023692067	Eh

Report data

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