Fluxametamide_CONF48_water

Title:	Fluxametamide_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348379
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_CONF48_water
Cl	5.076949	3.577059	-0.835942
Cl	5.797407	-1.308199	-2.931193
F	3.604815	0.351375	2.861822
F	2.292816	-1.320275	3.205501
F	4.169997	-1.612216	2.190698
O	1.999114	-1.809295	0.547696
O	-6.003545	0.969354	1.626442
O	-9.327837	0.621585	-1.826034
N	0.630737	-1.846465	0.461258
N	-6.145116	0.182077	-0.490687
N	-7.998439	0.275430	-1.814801
C	2.450547	-0.523330	0.980355
C	1.170402	0.307044	1.134480
C	3.453652	0.036060	-0.008071
C	0.140202	-0.714391	0.778374
C	3.138451	-0.777912	2.326177
C	-1.298239	-0.461311	0.755892
C	4.088174	-0.804029	-0.914252
C	3.760347	1.391957	0.020713
C	-2.200726	-1.454822	0.377027
C	-1.784680	0.790534	1.121602
C	-3.568445	-1.225118	0.322709
C	4.694954	1.891310	-0.869619
C	5.014502	-0.267371	-1.793738
C	-4.036054	0.049741	0.673742
C	-3.145549	1.032381	1.093790
C	5.336373	1.078650	-1.789303
C	-4.477630	-2.350565	-0.079115
C	-5.478949	0.427622	0.668407
C	-7.477862	0.480633	-0.673807
C	-9.863690	0.426423	-3.120609
H	1.135249	1.150108	0.443756
H	1.011811	0.711924	2.135390
H	3.864687	-1.860507	-0.950107
H	3.271627	2.062419	0.715204
H	-1.832815	-2.439719	0.119033
H	-1.113857	1.580255	1.432071
H	-3.515731	2.007150	1.383012
H	6.060412	1.483523	-2.482629
H	-4.759792	-2.288934	-1.132022
H	-5.395786	-2.373132	0.506840
H	-3.976190	-3.307006	0.058018
H	-5.643453	-0.210916	-1.276422
H	-8.010422	0.880629	0.182146
H	-9.368228	1.052294	-3.866705
H	-10.911356	0.715188	-3.060973
H	-9.803379	-0.618401	-3.434432

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	1.728816
Cl2	C24	1.729181
F3	C16	1.334054
F4	C16	1.335091
F5	C16	1.333606
O6	C12	1.429927
O6	N9	1.371608
O7	C29	1.219223
O8	N11	1.373772
O8	C31	1.414620
N9	C15	1.273883
N10	H43	1.011676
N10	C30	1.377999
N10	C29	1.359253
N11	C30	1.270817
C12	C14	1.515296
C12	C16	1.532730
C12	C13	1.533638
C13	H32	1.090455
C13	H33	1.091284
C13	C15	1.493805
C14	C19	1.390448
C14	C18	1.389076
C15	C17	1.460708
C17	C20	1.394663
C17	C21	1.391936
C18	C24	1.385489
C18	H34	1.080453
C19	C23	1.384028
C19	H35	1.081982
C20	C22	1.387937
C20	H36	1.082562
C21	C26	1.382472
C21	H37	1.081690
C22	C25	1.402550
C22	C28	1.501569
C23	C27	1.384794
C24	C27	1.383977
C25	C29	1.491566
C25	C26	1.391050
C26	H38	1.082062
C27	H39	1.081136
C28	H42	1.088589
C28	H40	1.091800
C28	H41	1.089432
C30	H44	1.084561
C31	H45	1.092637
C31	H46	1.088368
C31	H47	1.092602

Solvation input


CPCM Dielectric	-0.04756006Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2381.74049958	Eh
Nuclear Repulsion	3228.99640285	Eh
Electronic Energy	-5610.73690243	Eh
One Electron Energy	-9693.02113601	Eh
Two Electron Energy	4082.28423358	Eh
Potential Energy	-4756.43351505	Eh
Kinetic Energy	2374.69301548	Eh
Virial Ratio	2.00296775
Dispersion correction	-0.023229111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.22915	69.70771	-0.52144
y	-2.00919	2.83045	0.82126
z	-11.37556	10.04883	-1.32673
μ [Debye]			4.18168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.74049958	Eh
Final Single Point Energy	-2381.76372869
CPCM Dielectric	-0.04756006	Eh
Nuclear Repulsion	3228.99640285	Eh
Dispersion correction	-0.023229111	Eh

Report data

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