cyflufenamid_CONF269_gas

Title:	cyflufenamid_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402401
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_CONF269_gas
F	1.751544	1.145749	1.939075
F	0.967104	-1.215139	-2.429573
F	2.930626	-1.866474	-3.003454
F	1.842889	-2.952768	-1.505062
F	4.417544	1.448763	2.034796
O	-1.310361	-1.549933	0.823242
O	1.034399	1.993620	-1.274839
N	0.051446	-1.495528	0.713966
N	-0.422496	0.578243	-0.248861
C	-3.192106	-2.776508	1.616832
C	-4.006999	-1.559850	1.921945
C	-4.113127	-2.218966	0.577834
C	-1.695833	-2.740729	1.480625
C	0.438572	-0.417400	0.161081
C	1.909924	-0.240898	0.060631
C	2.715377	-0.858892	-0.893115
C	2.509626	0.540156	1.029498
C	-0.090193	1.712295	-0.944662
C	-1.276196	2.587802	-1.334948
C	4.091567	-0.690751	-0.849767
C	2.109676	-1.725797	-1.958727
C	-2.545793	2.373614	-0.562369
C	3.881692	0.702874	1.073244
C	4.679371	0.088332	0.133063
C	-2.717668	2.962038	0.688937
C	-3.558134	1.557611	-1.060326
C	-3.874699	2.743380	1.420546
C	-4.714911	1.333492	-0.328601
C	-4.876464	1.927754	0.912912
H	-3.520991	-3.695011	2.092718
H	-3.512241	-0.598685	1.973548
H	-4.834139	-1.664098	2.612458
H	-3.684143	-1.703079	-0.270272
H	-5.010781	-2.776562	0.344982
H	-1.348218	-3.608306	0.910023
H	-1.230184	-2.786082	2.471261
H	-1.395605	0.428205	-0.021673
H	-1.448910	2.413562	-2.400811
H	-0.935547	3.621397	-1.254270
H	4.725097	-1.162852	-1.585643
H	5.751700	0.221936	0.172393
H	-1.937696	3.597413	1.093223
H	-3.440370	1.093753	-2.032368
H	-3.994843	3.209944	2.389840
H	-5.488267	0.691766	-0.727691
H	-5.778088	1.753547	1.484676

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	1.329948
F2	C21	1.337138
F3	C21	1.336115
F4	C21	1.335082
F5	C23	1.329688
O6	N8	1.367267
O6	C13	1.413767
O7	C18	1.205350
N8	C14	1.271970
N9	C18	1.371364
N9	C14	1.378693
N9	H37	1.010479
C10	C13	1.502886
C10	H30	1.085486
C10	C11	1.495795
C10	C12	1.496212
C11	H32	1.082514
C11	H31	1.082260
C11	C12	1.500777
C12	H33	1.081411
C12	H34	1.082089
C13	H35	1.095040
C13	H36	1.095557
C14	C15	1.485301
C15	C16	1.392947
C15	C17	1.381445
C16	C20	1.387101
C16	C21	1.501308
C17	C23	1.382373
C18	C19	1.524939
C19	H39	1.091270
C19	H38	1.093734
C19	C22	1.501543
C20	C24	1.385077
C20	H40	1.079700
C22	C25	1.393395
C22	C26	1.392356
C23	C24	1.377641
C24	H41	1.081335
C25	H42	1.084207
C25	C27	1.386284
C26	H43	1.083466
C26	C28	1.387005
C27	H44	1.082427
C27	C29	1.387974
C28	H45	1.081279
C28	C29	1.385858
C29	H46	1.081752

Total SCF energy

	Value	Units
Total Energy	-1531.64569335	Eh
Nuclear Repulsion	2947.44971706	Eh
Electronic Energy	-4479.09541041	Eh
One Electron Energy	-7964.02403823	Eh
Two Electron Energy	3484.92862782	Eh
Potential Energy	-3057.45671253	Eh
Kinetic Energy	1525.81101918	Eh
Virial Ratio	2.00382398
Dispersion correction	-0.025615918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.02963	44.83466	-1.19498
y	2.51691	-2.47578	0.04113
z	9.87531	-9.55961	0.31570
μ [Debye]			3.14334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64569335	Eh
Final Single Point Energy	-1531.67130927
Nuclear Repulsion	2947.44971706	Eh
Dispersion correction	-0.025615918	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License