fluopimomide_CONF5_water

Title:	fluopimomide_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396793
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF5_water
Cl	3.758530	3.034284	-0.344518
F	-3.540706	1.662099	-2.104687
F	-1.676253	-0.549605	1.595498
F	-3.901401	-2.018474	1.829155
F	-5.724316	0.160578	-1.923776
F	5.700480	-1.955373	1.736504
F	5.283879	-3.005969	-0.090251
F	6.655217	-1.346783	-0.089011
O	-5.937755	-1.762865	0.153574
O	-1.510911	2.728407	-0.341940
N	-0.172451	0.918407	-0.487478
N	2.044524	-0.509546	-0.170007
C	1.049309	1.678539	-0.510326
C	2.238699	0.794317	-0.278187
C	-2.539911	0.599607	-0.266604
C	-1.357903	1.514412	-0.364804
C	3.520536	1.335082	-0.183534
C	4.373475	-0.853504	0.147439
C	-3.613262	0.765931	-1.124479
C	-2.661682	-0.366382	0.719367
C	4.603274	0.510648	0.037642
C	-4.882806	-0.961542	-0.020802
C	-3.807354	-1.121718	0.849616
C	-4.752761	-0.008054	-1.026609
C	3.074304	-1.318021	0.036669
C	5.504798	-1.792769	0.422607
C	-7.259112	-1.222114	0.041643
H	1.019848	2.453477	0.259674
H	1.169175	2.197318	-1.467033
H	-0.095622	-0.089923	-0.507488
H	5.597559	0.929518	0.119414
H	2.840083	-2.372026	0.116203
H	-7.309663	-0.201021	0.421516
H	-7.894566	-1.855018	0.656949
H	-7.620254	-1.257435	-0.984821

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	C17	1.723324
F2	C19	1.330109
F3	C20	1.331257
F4	C23	1.331358
F5	C24	1.333141
F6	C26	1.338304
F7	C26	1.335546
F8	C26	1.335710
O9	C22	1.336205
O9	C27	1.432105
O10	C16	1.223813
N11	H30	1.011451
N11	C13	1.439104
N11	C16	1.332504
N12	C25	1.325441
N12	C14	1.322674
C13	C14	1.500129
C13	H29	1.094892
C13	H28	1.092839
C14	C17	1.394450
C15	C20	1.385677
C15	C16	1.497883
C15	C19	1.384087
C17	C21	1.378743
C18	C26	1.495937
C18	C25	1.384157
C18	C21	1.387722
C19	C24	1.380974
C20	C23	1.378427
C21	H31	1.082008
C22	C23	1.392796
C22	C24	1.392012
C25	H32	1.082641
C27	H34	1.087645
C27	H35	1.088715
C27	H33	1.090637

Solvation input


CPCM Dielectric	-0.03440062Eh
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	-1995.67090265	Eh
Nuclear Repulsion	2622.19734924	Eh
Electronic Energy	-4617.86825188	Eh
One Electron Energy	-7965.54860695	Eh
Two Electron Energy	3347.68035507	Eh
Potential Energy	-3985.23941696	Eh
Kinetic Energy	1989.56851431	Eh
Virial Ratio	2.00306719
Dispersion correction	-0.015847603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.26749	19.43940	0.17191
y	2.28887	-3.34728	-1.05842
z	-1.74488	1.53822	-0.20666
μ [Debye]			2.77570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67090265	Eh
Final Single Point Energy	-1995.68675025
CPCM Dielectric	-0.03440062	Eh
Nuclear Repulsion	2622.19734924	Eh
Dispersion correction	-0.015847603	Eh

Report data

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