fluopimomide_CONF12_gas

Title:	fluopimomide_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396845
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_CONF12_gas
Cl	3.670893	3.085939	-0.074924
F	-3.291011	1.281770	-2.489188
F	-1.936364	-0.437083	1.664866
F	-4.213671	-1.859397	1.816927
F	-5.563347	-0.147472	-2.336988
F	5.343642	-2.591000	1.440088
F	5.831447	-2.439961	-0.646501
F	6.704606	-1.065081	0.762292
O	-6.038087	-1.793920	-0.199638
O	-1.555603	2.602031	-0.501876
N	-0.174137	0.827523	-0.375041
N	2.089016	-0.520817	-0.066236
C	1.007886	1.638823	-0.316308
C	2.232836	0.793554	-0.120290
C	-2.559865	0.464829	-0.412746
C	-1.385823	1.406202	-0.435119
C	3.493387	1.377102	0.003441
C	4.428921	-0.792862	0.254338
C	-3.507658	0.523954	-1.423695
C	-2.814830	-0.362835	0.667368
C	4.604526	0.580184	0.194658
C	-4.927412	-1.040797	-0.263109
C	-3.983039	-1.098533	0.753558
C	-4.671213	-0.217544	-1.354964
C	3.144055	-1.296828	0.113813
C	5.586404	-1.724519	0.454410
C	-7.203269	-1.116951	0.252029
H	0.934438	2.366208	0.498877
H	1.119877	2.234075	-1.229178
H	-0.054563	-0.172928	-0.323996
H	5.580449	1.033635	0.297728
H	2.950704	-2.362636	0.150186
H	-7.069307	-0.717317	1.260137
H	-8.002302	-1.854121	0.269504
H	-7.489668	-0.304240	-0.418817

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	1.719818
F2	C19	1.325329
F3	C20	1.331247
F4	C23	1.327727
F5	C24	1.328602
F6	C26	1.334647
F7	C26	1.335630
F8	C26	1.334176
O9	C22	1.343437
O9	C27	1.421246
O10	C16	1.209665
N11	H30	1.008864
N11	C13	1.434864
N11	C16	1.344121
N12	C25	1.322013
N12	C14	1.323321
C13	C14	1.501135
C13	H29	1.095536
C13	H28	1.094993
C14	C17	1.394570
C15	C20	1.384443
C15	C16	1.505011
C15	C19	1.387020
C17	C21	1.380678
C18	C26	1.499260
C18	C25	1.387303
C18	C21	1.385516
C19	C24	1.381450
C20	C23	1.383254
C21	H31	1.081049
C22	C23	1.388807
C22	C24	1.391234
C25	H32	1.083815
C27	H34	1.087280
C27	H33	1.092673
C27	H35	1.092043

Total SCF energy

	Value	Units
Total Energy	-1995.65909774	Eh
Nuclear Repulsion	2617.60195590	Eh
Electronic Energy	-4613.26105364	Eh
One Electron Energy	-7956.45239274	Eh
Two Electron Energy	3343.19133910	Eh
Potential Energy	-3985.28930745	Eh
Kinetic Energy	1989.63020971	Eh
Virial Ratio	2.00303016
Dispersion correction	-0.015885855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.98005	19.30018	0.32013
y	2.79106	-3.18278	-0.39172
z	0.34128	-0.06445	0.27683
μ [Debye]			1.46581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.65909774	Eh
Final Single Point Energy	-1995.67498359
Nuclear Repulsion	2617.6019559	Eh
Dispersion correction	-0.015885855	Eh

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