Fluxametamide_CONF57_gas

Title:	Fluxametamide_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348401
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2F3N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Fluxametamide_CONF57_gas
Cl	5.029171	3.622885	-0.569942
Cl	5.641365	-1.077771	-3.078646
F	3.624362	0.154937	2.934650
F	2.418800	-1.613933	3.164589
F	4.282375	-1.717443	2.089954
O	2.011739	-1.864346	0.502311
O	-5.985835	0.959794	1.615082
O	-9.185889	0.753472	-1.978071
N	0.654555	-1.875108	0.402889
N	-6.087964	0.186842	-0.508731
N	-7.874149	0.379257	-1.903674
C	2.477595	-0.618649	1.021805
C	1.201890	0.192743	1.290248
C	3.435603	0.026161	0.040379
C	0.165410	-0.779741	0.819115
C	3.215591	-0.961167	2.320586
C	-1.270910	-0.516648	0.802222
C	4.023663	-0.735266	-0.960049
C	3.752862	1.373511	0.164965
C	-2.168580	-1.474414	0.335408
C	-1.764867	0.700904	1.259537
C	-3.533635	-1.234275	0.274326
C	4.646025	1.948385	-0.722424
C	4.914707	-0.133079	-1.833134
C	-4.008019	0.013420	0.704954
C	-3.122854	0.951645	1.223054
C	5.238897	1.209080	-1.731566
C	-4.436418	-2.336397	-0.211332
C	-5.447059	0.418769	0.678197
C	-7.405378	0.532843	-0.738641
C	-9.640938	0.617109	-3.302373
H	1.171976	1.117867	0.712830
H	1.056447	0.460737	2.338717
H	3.788984	-1.783245	-1.071255
H	3.314306	1.985340	0.941378
H	-1.786398	-2.435829	0.016091
H	-1.098964	1.459451	1.649888
H	-3.506760	1.893016	1.592208
H	5.933715	1.667787	-2.420118
H	-4.648062	-2.258102	-1.280142
H	-5.391408	-2.355425	0.310526
H	-3.961732	-3.304548	-0.060420
H	-5.569369	-0.166755	-1.297154
H	-7.954512	0.920142	0.113298
H	-10.684950	0.925797	-3.295906
H	-9.578519	-0.416606	-3.652676
H	-9.086170	1.256621	-3.994252

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.724529
Cl2	C24	1.723884
F3	C16	1.337855
F4	C16	1.331661
F5	C16	1.327845
O6	C12	1.427815
O6	N9	1.360863
O7	C29	1.208611
O8	N11	1.366102
O8	C31	1.406926
N9	C15	1.269778
N10	H43	1.007761
N10	C30	1.381360
N10	C29	1.368703
N11	C30	1.265163
C12	C14	1.515505
C12	C16	1.532576
C12	C13	1.535527
C13	H32	1.090945
C13	H33	1.091907
C13	C15	1.497325
C14	C19	1.389794
C14	C18	1.387963
C15	C17	1.460315
C17	C20	1.393213
C17	C21	1.391245
C18	C24	1.385231
C18	H34	1.079676
C19	C23	1.384081
C19	H35	1.081426
C20	C22	1.387362
C20	H36	1.082749
C21	C26	1.381423
C21	H37	1.082217
C22	C25	1.402577
C22	C28	1.505176
C23	C27	1.384354
C24	C27	1.384488
C25	C29	1.495279
C25	C26	1.390040
C26	H38	1.081590
C27	H39	1.080411
C28	H42	1.088769
C28	H40	1.092373
C28	H41	1.088441
C30	H44	1.085057
C31	H45	1.088711
C31	H47	1.093362
C31	H46	1.093241

Total SCF energy

	Value	Units
Total Energy	-2381.72015017	Eh
Nuclear Repulsion	3233.95529696	Eh
Electronic Energy	-5615.67544713	Eh
One Electron Energy	-9703.03554885	Eh
Two Electron Energy	4087.36010172	Eh
Potential Energy	-4756.52761037	Eh
Kinetic Energy	2374.80746019	Eh
Virial Ratio	2.00291084
Dispersion correction	-0.023221124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.44015	69.10508	-0.33507
y	-1.42031	1.77602	0.35572
z	-11.67899	10.83203	-0.84696
μ [Debye]			2.48544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.72015017	Eh
Final Single Point Energy	-2381.7433713
Nuclear Repulsion	3233.95529696	Eh
Dispersion correction	-0.023221124	Eh

Report data

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