cyflufenamid_CONF195_gas

Title:	cyflufenamid_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402418
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_CONF195_gas
F	1.293235	1.201902	1.672062
F	3.208839	-2.089806	-2.844071
F	1.972298	-3.145883	-1.446976
F	1.155556	-1.516109	-2.595583
F	3.913062	1.654905	2.027772
O	-1.542631	-1.726820	-0.071003
O	0.972976	2.029776	-1.376835
N	-0.191041	-1.644946	0.113414
N	-0.559276	0.554188	-0.573618
C	-2.679332	-2.762528	1.817203
C	-2.102978	-1.845600	2.847273
C	-3.414600	-1.516192	2.198285
C	-2.068538	-2.931725	0.450657
C	0.256084	-0.495625	-0.202011
C	1.719505	-0.302466	-0.072323
C	2.658146	-0.971192	-0.858513
C	2.173963	0.565118	0.903302
C	-0.163594	1.767599	-1.074356
C	-1.293805	2.773249	-1.256430
C	4.013096	-0.756345	-0.646867
C	2.237791	-1.933329	-1.936230
C	-2.520558	2.552544	-0.416812
C	3.522659	0.793415	1.094611
C	4.449894	0.126991	0.324819
C	-2.452799	2.678542	0.970601
C	-3.736291	2.204031	-0.994888
C	-3.572280	2.461332	1.756038
C	-4.861287	1.987885	-0.210140
C	-4.781592	2.115648	1.166938
H	-3.097979	-3.692676	2.189859
H	-1.240149	-1.246072	2.589079
H	-2.108854	-2.176433	3.877636
H	-3.439317	-0.690900	1.497384
H	-4.318751	-1.616438	2.784668
H	-2.836633	-3.254813	-0.256940
H	-1.283447	-3.691254	0.466959
H	-1.545589	0.408143	-0.411486
H	-1.553776	2.771413	-2.318928
H	-0.860032	3.755202	-1.058964
H	4.749350	-1.266438	-1.249732
H	5.504536	0.305569	0.482067
H	-1.511880	2.942728	1.439388
H	-3.807101	2.102733	-2.071387
H	-3.501771	2.559302	2.831108
H	-5.799390	1.720130	-0.678006
H	-5.656045	1.945875	1.780896

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	1.331228
F2	C21	1.338505
F3	C21	1.334220
F4	C21	1.334186
F5	C23	1.328672
O6	C13	1.414392
O6	N8	1.366568
O7	C18	1.204999
N8	C14	1.272931
N9	C18	1.371010
N9	C14	1.380221
N9	H37	1.010163
C10	H30	1.085962
C10	C11	1.494652
C10	C12	1.496394
C10	C13	1.506368
C11	H32	1.082189
C11	C12	1.500016
C11	H31	1.081930
C12	H34	1.082305
C12	H33	1.083042
C13	H35	1.093183
C13	H36	1.092482
C14	C15	1.481800
C15	C17	1.382418
C15	C16	1.395112
C16	C20	1.388108
C16	C21	1.504620
C17	C23	1.381195
C18	C19	1.523765
C19	H39	1.091505
C19	H38	1.093842
C19	C22	1.502861
C20	H40	1.079681
C20	C24	1.383925
C22	C25	1.394769
C22	C26	1.390554
C23	C24	1.377122
C24	H41	1.081151
C25	C27	1.384677
C25	H42	1.083921
C26	H43	1.083571
C26	C28	1.388584
C27	H44	1.081825
C27	C29	1.388874
C28	H45	1.081956
C28	C29	1.385286
C29	H46	1.081867

Total SCF energy

	Value	Units
Total Energy	-1531.64438931	Eh
Nuclear Repulsion	2964.75420633	Eh
Electronic Energy	-4496.39859563	Eh
One Electron Energy	-7998.67386016	Eh
Two Electron Energy	3502.27526453	Eh
Potential Energy	-3057.46985377	Eh
Kinetic Energy	1525.82546447	Eh
Virial Ratio	2.00381362
Dispersion correction	-0.025660941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.44580	40.29893	-1.14687
y	4.57622	-4.49384	0.08239
z	14.30090	-13.82475	0.47615
μ [Debye]			3.16329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64438931	Eh
Final Single Point Energy	-1531.67005025
Nuclear Repulsion	2964.75420633	Eh
Dispersion correction	-0.025660941	Eh

Report data

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