cyflufenamid_CONF130_gas

Title:	cyflufenamid_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402441
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_CONF130_gas
F	1.235742	0.695870	1.930831
F	1.695895	-2.866281	-2.005016
F	1.131697	-0.960663	-2.827444
F	3.120004	-1.724067	-3.130454
F	3.860549	0.867091	2.472426
O	-1.674343	-1.666920	-0.091415
O	1.093748	1.997173	-1.243021
N	-0.314554	-1.658082	0.067091
N	-0.556112	0.560246	-0.621791
C	-2.174194	-2.400363	2.164703
C	-3.079430	-1.353262	2.732929
C	-3.317124	-2.796981	3.047650
C	-2.237234	-2.701271	0.696908
C	0.191474	-0.534243	-0.245261
C	1.661056	-0.422665	-0.080401
C	2.589868	-0.944108	-0.978721
C	2.115463	0.189096	1.070139
C	-0.075988	1.762374	-1.073458
C	-1.159645	2.786812	-1.389254
C	3.945273	-0.839954	-0.704074
C	2.130012	-1.626005	-2.237380
C	-2.423200	2.651634	-0.587758
C	3.466841	0.285015	1.344286
C	4.387571	-0.226588	0.457108
C	-3.563025	2.070403	-1.133627
C	-2.454876	3.064413	0.742598
C	-4.708566	1.898299	-0.368133
C	-3.597163	2.897924	1.507504
C	-4.727892	2.312164	0.953984
H	-1.182445	-2.468585	2.597926
H	-3.765073	-0.851289	2.060790
H	-2.689060	-0.713269	3.512642
H	-4.170800	-3.285453	2.593794
H	-3.091357	-3.154247	4.043444
H	-3.274713	-2.773649	0.362891
H	-1.739890	-3.648615	0.469007
H	-1.554607	0.453199	-0.506882
H	-1.375312	2.700506	-2.458506
H	-0.708008	3.769602	-1.250345
H	4.677858	-1.230841	-1.394364
H	5.443466	-0.143171	0.674328
H	-3.556385	1.747788	-2.168319
H	-1.574521	3.517981	1.182708
H	-5.587173	1.446725	-0.809581
H	-3.606807	3.227069	2.538152
H	-5.620606	2.183844	1.551645

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	1.330984
F2	C21	1.334442
F3	C21	1.336970
F4	C21	1.336892
F5	C23	1.329104
O6	C13	1.417103
O6	N8	1.369025
O7	C18	1.205058
N8	C14	1.271472
N9	C18	1.370997
N9	C14	1.377885
N9	H37	1.010770
C10	C11	1.496246
C10	C12	1.497728
C10	C13	1.499647
C10	H30	1.084390
C11	H32	1.081634
C11	C12	1.496620
C11	H31	1.083445
C12	H34	1.081765
C12	H33	1.083214
C13	H36	1.093961
C13	H35	1.092323
C14	C15	1.483004
C15	C16	1.393404
C15	C17	1.380029
C16	C20	1.386868
C16	C21	1.503554
C17	C23	1.382237
C18	C19	1.524307
C19	H38	1.094194
C19	H39	1.090481
C19	C22	1.502411
C20	C24	1.385709
C20	H40	1.079803
C22	C26	1.393283
C22	C25	1.391044
C23	C24	1.377159
C24	H41	1.081229
C25	H42	1.083841
C25	C27	1.388476
C26	H43	1.083718
C26	C28	1.384781
C27	H44	1.082010
C27	C29	1.385515
C28	H45	1.081973
C28	C29	1.388541
C29	H46	1.081944

Total SCF energy

	Value	Units
Total Energy	-1531.64727880	Eh
Nuclear Repulsion	2946.43852113	Eh
Electronic Energy	-4478.08579993	Eh
One Electron Energy	-7962.13658455	Eh
Two Electron Energy	3484.05078462	Eh
Potential Energy	-3057.48309473	Eh
Kinetic Energy	1525.83581593	Eh
Virial Ratio	2.00380871
Dispersion correction	-0.024320399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.50762	40.37325	-1.13437
y	4.75766	-4.53894	0.21872
z	15.81639	-15.30162	0.51478
μ [Debye]			3.21479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6472788	Eh
Final Single Point Energy	-1531.6715992
Nuclear Repulsion	2946.43852113	Eh
Dispersion correction	-0.024320399	Eh

Report data

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