cyflufenamid_CONF33_gas

Title:	cyflufenamid_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402383
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_CONF33_gas
F	2.398787	0.821284	2.270616
F	1.551302	-1.529259	-3.095551
F	0.634171	-2.542203	-1.437178
F	0.007541	-0.554618	-1.963570
F	4.991735	0.639861	1.606365
O	-1.431402	-0.814701	1.755996
O	1.247641	2.305784	-0.622221
N	-0.148081	-1.049538	1.350543
N	-0.355856	1.100839	0.453807
C	-2.382957	-3.019565	1.346250
C	-1.369476	-3.984950	0.820099
C	-2.412202	-4.455017	1.781338
C	-1.983120	-1.978635	2.346373
C	0.340074	-0.062061	0.717511
C	1.749144	-0.206259	0.272289
C	2.118565	-0.793546	-0.936809
C	2.736459	0.257728	1.116085
C	0.110731	2.189189	-0.238956
C	-0.920450	3.289860	-0.447877
C	3.459188	-0.890537	-1.276729
C	1.075158	-1.353826	-1.859291
C	-2.349127	2.836138	-0.542609
C	4.072730	0.165571	0.771855
C	4.439572	-0.407137	-0.425445
C	-3.260728	3.106557	0.471910
C	-2.778861	2.113899	-1.654759
C	-4.575272	2.668642	0.380068
C	-4.088976	1.676661	-1.749323
C	-4.991604	1.953502	-0.730882
H	-3.160523	-2.709613	0.656167
H	-0.351518	-3.885897	1.170631
H	-1.451697	-4.287341	-0.214652
H	-2.104775	-4.686167	2.793873
H	-3.213417	-5.083439	1.416637
H	-1.276750	-2.393232	3.073291
H	-2.855266	-1.619583	2.896217
H	-1.331445	1.086911	0.716905
H	-0.620121	3.823278	-1.350588
H	-0.801089	3.999909	0.376027
H	3.758632	-1.338746	-2.212474
H	5.486044	-0.472024	-0.689262
H	-2.942093	3.670198	1.340939
H	-2.078882	1.891588	-2.451700
H	-5.273094	2.890379	1.176603
H	-4.407915	1.118387	-2.619490
H	-6.016043	1.613748	-0.805808

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	1.328367
F2	C21	1.336349
F3	C21	1.335997
F4	C21	1.337690
F5	C23	1.328882
O6	C13	1.416926
O6	N8	1.366182
O7	C18	1.205426
N8	C14	1.270486
N9	C14	1.380650
N9	C18	1.371907
N9	H37	1.010539
C10	C11	1.495308
C10	H30	1.084847
C10	C12	1.500226
C10	C13	1.497882
C11	H32	1.081162
C11	C12	1.494062
C11	H31	1.081167
C12	H33	1.083129
C12	H34	1.081604
C13	H35	1.095107
C13	H36	1.091735
C14	C15	1.484754
C15	C17	1.379154
C15	C16	1.394021
C16	C20	1.386443
C16	C21	1.501194
C17	C23	1.382970
C18	C19	1.522649
C19	H39	1.094182
C19	H38	1.090697
C19	C22	1.501984
C20	C24	1.385465
C20	H40	1.079897
C22	C25	1.390465
C22	C26	1.393979
C23	C24	1.376988
C24	H41	1.081163
C25	H42	1.083712
C25	C27	1.388607
C26	C28	1.384385
C26	H43	1.083747
C27	C29	1.385268
C27	H44	1.081938
C28	C29	1.388741
C28	H45	1.081935
C29	H46	1.081907

Total SCF energy

	Value	Units
Total Energy	-1531.64703793	Eh
Nuclear Repulsion	2957.34803315	Eh
Electronic Energy	-4488.99507108	Eh
One Electron Energy	-7984.06806743	Eh
Two Electron Energy	3495.07299635	Eh
Potential Energy	-3057.49803593	Eh
Kinetic Energy	1525.85099800	Eh
Virial Ratio	2.00379856
Dispersion correction	-0.024208962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.05574	34.92189	-1.13385
y	-2.90354	2.93666	0.03312
z	7.37607	-7.41104	-0.03498
μ [Debye]			2.88461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64703793	Eh
Final Single Point Energy	-1531.6712469
Nuclear Repulsion	2957.34803315	Eh
Dispersion correction	-0.024208962	Eh

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