Fluxametamide_CONF45_gas

Title:	Fluxametamide_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348404
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_CONF45_gas
Cl	6.121232	-2.505992	-1.729381
Cl	5.762190	2.838847	-1.489915
F	3.153103	1.325074	2.600667
F	1.607666	-0.042087	3.214969
F	3.607855	-0.764874	2.877534
O	1.821997	-1.514542	0.936812
O	-5.604239	1.656906	-1.854276
O	-9.798400	0.121916	-0.022079
N	0.501212	-1.526824	0.609365
N	-6.336631	0.189863	-0.295742
N	-8.502313	-0.186041	0.278044
C	2.328561	-0.180684	0.971271
C	1.150466	0.694405	0.517551
C	3.559645	-0.072622	0.096342
C	0.084912	-0.349445	0.379319
C	2.685116	0.081864	2.439471
C	-1.300253	-0.082929	0.003302
C	4.044646	1.182250	-0.253482
C	4.206022	-1.216666	-0.350983
C	-2.206145	-1.127833	-0.163023
C	-1.734187	1.222182	-0.205222
C	-3.533880	-0.904970	-0.497311
C	5.327264	-1.087521	-1.155408
C	5.169175	1.279888	-1.053757
C	-3.961511	0.420394	-0.669351
C	-3.049531	1.463320	-0.551803
C	5.826121	0.152140	-1.516148
C	-4.426048	-2.100392	-0.701816
C	-5.360110	0.814070	-1.022651
C	-7.686329	0.414578	-0.479767
C	-10.660157	-0.552092	0.861951
H	1.345449	1.185043	-0.437959
H	0.875617	1.472847	1.231399
H	3.557466	2.087189	0.082648
H	3.840720	-2.199413	-0.092925
H	-1.857701	-2.145168	-0.037456
H	-1.053344	2.057328	-0.104000
H	-3.381973	2.477354	-0.727906
H	6.701184	0.237849	-2.144113
H	-3.829237	-2.972288	-0.963798
H	-5.153058	-1.950850	-1.497715
H	-4.978644	-2.365913	0.202517
H	-6.082465	-0.431634	0.455503
H	-7.955286	1.100799	-1.276094
H	-10.559528	-1.637898	0.783904
H	-11.670617	-0.269018	0.572685
H	-10.493333	-0.257805	1.901540

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	1.723917
Cl2	C24	1.724023
F3	C16	1.338121
F4	C16	1.333289
F5	C16	1.326767
O6	C12	1.427225
O6	N9	1.360825
O7	C29	1.208955
O8	N11	1.365560
O8	C31	1.406564
N9	C15	1.269822
N10	C30	1.380597
N10	C29	1.368073
N10	H43	1.007585
N11	C30	1.265247
C12	C16	1.533517
C12	C14	1.514182
C12	C13	1.536083
C13	H33	1.091372
C13	H32	1.091670
C13	C15	1.498044
C14	C19	1.388070
C14	C18	1.390074
C15	C17	1.459829
C17	C21	1.391077
C17	C20	1.392885
C18	H34	1.081315
C18	C24	1.383669
C19	C23	1.385988
C19	H35	1.079737
C20	H36	1.082659
C20	C22	1.387190
C21	C26	1.381447
C21	H37	1.082249
C22	C28	1.505596
C22	C25	1.403230
C23	C27	1.384107
C24	C27	1.384630
C25	C26	1.390403
C25	C29	1.495286
C26	H38	1.081571
C27	H39	1.080473
C28	H40	1.088587
C28	H41	1.088284
C28	H42	1.092558
C30	H44	1.085069
C31	H47	1.093243
C31	H45	1.093248
C31	H46	1.088501

Total SCF energy

	Value	Units
Total Energy	-2381.72026786	Eh
Nuclear Repulsion	3227.92844797	Eh
Electronic Energy	-5609.64871583	Eh
One Electron Energy	-9691.02458606	Eh
Two Electron Energy	4081.37587024	Eh
Potential Energy	-4756.53152050	Eh
Kinetic Energy	2374.81125264	Eh
Virial Ratio	2.00290929
Dispersion correction	-0.023201544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.47426	71.01460	-0.45966
y	-4.34995	4.34590	-0.00405
z	-5.70865	5.94081	0.23216
μ [Debye]			1.30897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.72026786	Eh
Final Single Point Energy	-2381.7434694
Nuclear Repulsion	3227.92844797	Eh
Dispersion correction	-0.023201544	Eh

Report data

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