cyflufenamid_CONF289_gas

Title:	cyflufenamid_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402393
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_CONF289_gas
F	1.413131	1.757123	1.300799
F	3.071276	-2.574184	-2.370789
F	1.832150	-3.184279	-0.731041
F	1.064889	-1.822370	-2.213994
F	4.032496	2.287052	1.364406
O	-1.406044	-1.547114	0.802698
O	0.767334	1.616693	-1.903677
N	-0.049173	-1.419966	0.746098
N	-0.597413	0.491131	-0.476802
C	-3.249932	-2.766028	1.604716
C	-4.010462	-3.268561	0.417851
C	-3.913450	-4.107747	1.652029
C	-1.757763	-2.703639	1.543653
C	0.300217	-0.402383	0.067642
C	1.756681	-0.146254	-0.020199
C	2.650867	-0.972196	-0.700954
C	2.253368	0.946763	0.662036
C	-0.314731	1.470167	-1.394435
C	-1.511392	2.343808	-1.743772
C	4.010597	-0.699710	-0.657439
C	2.149458	-2.142772	-1.501915
C	-2.437970	2.617971	-0.591883
C	3.606728	1.221635	0.693667
C	4.494119	0.393624	0.042865
C	-3.704610	2.047539	-0.530241
C	-2.017159	3.429193	0.460534
C	-4.535462	2.279907	0.558292
C	-2.844638	3.665696	1.544581
C	-4.107797	3.090338	1.596849
H	-3.716580	-1.975459	2.183034
H	-3.444265	-3.573618	-0.453269
H	-4.958841	-2.803348	0.184534
H	-3.287642	-4.991001	1.621719
H	-4.792875	-4.218462	2.271833
H	-1.353338	-3.596762	1.053805
H	-1.324096	-2.650507	2.547245
H	-1.545051	0.414603	-0.134832
H	-2.050938	1.850872	-2.558060
H	-1.112027	3.270342	-2.156889
H	4.712838	-1.331371	-1.180683
H	5.552820	0.610585	0.075423
H	-4.047800	1.415296	-1.341060
H	-1.029974	3.875376	0.431130
H	-5.518284	1.828219	0.589729
H	-2.503777	4.298886	2.353108
H	-4.754107	3.274562	2.444672

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	1.330676
F2	C21	1.338210
F3	C21	1.334042
F4	C21	1.336415
F5	C23	1.329016
O6	C13	1.417840
O6	N8	1.363990
O7	C18	1.204849
N8	C14	1.271948
N9	C18	1.371303
N9	C14	1.378596
N9	H37	1.010355
C10	C13	1.494721
C10	H30	1.084994
C10	C12	1.497566
C10	C11	1.496527
C11	H31	1.082815
C11	H32	1.081796
C11	C12	1.495607
C12	H34	1.081574
C12	H33	1.082909
C13	H35	1.095983
C13	H36	1.094572
C14	C15	1.481420
C15	C16	1.394696
C15	C17	1.380880
C16	C20	1.387447
C16	C21	1.504393
C17	C23	1.381354
C18	C19	1.522262
C19	H38	1.094148
C19	C22	1.503516
C19	H39	1.090240
C20	C24	1.385496
C20	H40	1.079779
C22	C25	1.390528
C22	C26	1.393824
C23	C24	1.377174
C24	H41	1.081194
C25	H42	1.083946
C25	C27	1.388961
C26	C28	1.384129
C26	H43	1.083733
C27	C29	1.385026
C27	H44	1.082104
C28	C29	1.389007
C28	H45	1.082050
C29	H46	1.081878

Total SCF energy

	Value	Units
Total Energy	-1531.64710479	Eh
Nuclear Repulsion	2914.47775941	Eh
Electronic Energy	-4446.12486420	Eh
One Electron Energy	-7898.23383937	Eh
Two Electron Energy	3452.10897517	Eh
Potential Energy	-3057.49155545	Eh
Kinetic Energy	1525.84445065	Eh
Virial Ratio	2.00380291
Dispersion correction	-0.022993238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.69150	42.53838	-1.15312
y	-0.54867	0.67700	0.12833
z	10.20488	-9.64338	0.56150
μ [Debye]			3.27629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64710479	Eh
Final Single Point Energy	-1531.67009803
Nuclear Repulsion	2914.47775941	Eh
Dispersion correction	-0.022993238	Eh

Report data

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