Fluxametamide_CONF15_gas

Title:	Fluxametamide_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348410
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_CONF15_gas
Cl	5.897586	-3.102531	-1.056955
Cl	5.720113	2.116644	-2.272131
F	3.738679	-0.011967	2.940281
F	3.193643	1.920519	2.159585
F	1.742217	0.743151	3.226024
O	1.781296	-1.252737	1.413176
O	-5.714129	0.956119	-2.154425
O	-9.769762	-0.499785	0.001876
N	0.458580	-1.339309	1.106107
N	-6.325692	-0.102918	-0.249836
N	-8.460258	-0.565882	0.383951
C	2.311059	0.021971	1.048419
C	1.124658	0.769317	0.419242
C	3.496440	-0.159608	0.121744
C	0.050624	-0.264262	0.567044
C	2.757297	0.672170	2.365905
C	-1.336706	-0.101059	0.138277
C	4.002599	0.931665	-0.575325
C	4.086982	-1.407708	-0.020060
C	-1.764893	1.109416	-0.397343
C	-2.253748	-1.142904	0.261249
C	-3.074778	1.321466	-0.814903
C	5.173022	-1.549479	-0.869054
C	5.093353	0.760908	-1.410262
C	-3.986065	0.270921	-0.664669
C	-3.560717	-0.946818	-0.132771
C	5.693962	-0.476291	-1.570804
C	-3.452498	2.657974	-1.384793
C	-5.402163	0.422104	-1.115207
C	-7.684170	-0.103073	-0.501500
C	-10.580551	-1.070390	0.999799
H	1.300421	1.009828	-0.630909
H	0.869090	1.701824	0.926202
H	3.559458	1.913623	-0.481708
H	3.706244	-2.267528	0.510343
H	-1.063894	1.929599	-0.497822
H	-1.941236	-2.097595	0.660590
H	-4.256066	-1.773651	-0.053075
H	6.542442	-0.600589	-2.228052
H	-2.647969	3.376158	-1.233236
H	-4.350046	3.064696	-0.920210
H	-3.652703	2.591825	-2.452579
H	-6.030818	-0.448798	0.650040
H	-7.994730	0.302142	-1.459151
H	-10.483930	-0.547136	1.954805
H	-10.355031	-2.128836	1.155410
H	-11.606016	-0.976115	0.647004

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	1.724027
Cl2	C24	1.724432
F3	C16	1.327050
F4	C16	1.338410
F5	C16	1.332378
O6	C12	1.427787
O6	N9	1.360648
O7	C29	1.209326
O8	N11	1.365705
O8	C31	1.406705
N9	C15	1.269938
N10	C30	1.381592
N10	C29	1.370190
N10	H43	1.008147
N11	C30	1.265120
C12	C16	1.535466
C12	C13	1.536859
C12	C14	1.515528
C13	H33	1.091738
C13	H32	1.091584
C13	C15	1.497892
C14	C19	1.388021
C14	C18	1.390316
C15	C17	1.461219
C17	C20	1.391216
C17	C21	1.393388
C18	H34	1.081379
C18	C24	1.384204
C19	C23	1.385775
C19	H35	1.079620
C20	C22	1.391086
C20	H36	1.083603
C21	C26	1.379083
C21	H37	1.081005
C22	C25	1.398806
C22	C28	1.501233
C23	C27	1.384039
C24	C27	1.384618
C25	C29	1.493712
C25	C26	1.395251
C26	H38	1.083289
C27	H39	1.080437
C28	H42	1.088405
C28	H40	1.089048
C28	H41	1.089428
C30	H44	1.085238
C31	H47	1.088545
C31	H46	1.093335
C31	H45	1.093237

Total SCF energy

	Value	Units
Total Energy	-2381.72231423	Eh
Nuclear Repulsion	3227.78032287	Eh
Electronic Energy	-5609.50263711	Eh
One Electron Energy	-9690.77475202	Eh
Two Electron Energy	4081.27211492	Eh
Potential Energy	-4756.50823627	Eh
Kinetic Energy	2374.78592204	Eh
Virial Ratio	2.00292085
Dispersion correction	-0.023000228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.24741	68.86187	-0.38554
y	3.57555	-3.12916	0.44639
z	-6.48391	6.60177	0.11786
μ [Debye]			1.52888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.72231423	Eh
Final Single Point Energy	-2381.74531446
Nuclear Repulsion	3227.78032287	Eh
Dispersion correction	-0.023000228	Eh

Report data

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