Fluxametamide_CONF63_gas

Title:	Fluxametamide_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348399
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_CONF63_gas
Cl	4.589734	3.805973	-0.202510
Cl	5.733500	-0.539207	-3.127040
F	2.357408	-1.965405	2.962100
F	4.263186	-1.887323	1.965335
F	3.471818	-0.124552	2.927319
O	2.146348	-2.039435	0.252493
O	-6.224862	-1.734063	0.636930
O	-9.128937	1.430643	-1.558851
N	0.805188	-2.178963	0.077523
N	-6.052814	0.224489	-0.484601
N	-7.770171	1.374998	-1.430802
C	2.453940	-0.805464	0.901816
C	1.088824	-0.145723	1.150820
C	3.383800	0.017911	0.031753
C	0.183750	-1.177850	0.550517
C	3.150900	-1.205152	2.207793
C	-1.271239	-1.082548	0.481788
C	4.064548	-0.578339	-1.020659
C	3.556378	1.372762	0.291183
C	-1.912043	0.096972	0.838685
C	-2.041200	-2.170448	0.069338
C	-3.294776	0.243830	0.763020
C	4.394549	2.121603	-0.516461
C	4.897832	0.196456	-1.811708
C	-4.046083	-0.848322	0.322337
C	-3.411389	-2.050979	0.010447
C	5.076001	1.548642	-1.576695
C	-3.903526	1.550550	1.196299
C	-5.536483	-0.841214	0.202134
C	-7.403229	0.398349	-0.715102
C	-9.479064	2.480610	-2.426747
H	0.999072	0.812711	0.637298
H	0.859679	0.027661	2.204359
H	3.942041	-1.628639	-1.238884
H	3.041131	1.858919	1.108321
H	-1.329649	0.939245	1.193761
H	-1.561730	-3.103671	-0.191195
H	-4.011105	-2.900375	-0.287744
H	5.725432	2.141054	-2.205042
H	-4.069959	2.229360	0.356632
H	-3.237120	2.068176	1.884916
H	-4.857577	1.419876	1.703505
H	-5.431133	0.883621	-0.925893
H	-8.065735	-0.327001	-0.253989
H	-9.145241	3.451493	-2.051162
H	-10.566261	2.477002	-2.480915
H	-9.073523	2.334441	-3.431511

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	1.724461
Cl2	C24	1.723264
F3	C16	1.332889
F4	C16	1.327149
F5	C16	1.337312
O6	N9	1.359703
O6	C12	1.427907
O7	C29	1.208343
O8	N11	1.365920
O8	C31	1.406507
N9	C15	1.269699
N10	C30	1.380934
N10	C29	1.368914
N10	H43	1.007810
N11	C30	1.265194
C12	C13	1.536490
C12	C16	1.533323
C12	C14	1.516442
C13	H32	1.091034
C13	H33	1.092023
C13	C15	1.498269
C14	C19	1.390219
C14	C18	1.387985
C15	C17	1.459726
C17	C21	1.395164
C17	C20	1.388983
C18	H34	1.079704
C18	C24	1.385795
C19	H35	1.081454
C19	C23	1.384046
C20	H36	1.083829
C20	C22	1.392567
C21	C26	1.376648
C21	H37	1.081052
C22	C25	1.396947
C22	C28	1.505266
C23	C27	1.384470
C24	C27	1.383973
C25	C29	1.495256
C25	C26	1.395169
C26	H38	1.081689
C27	H39	1.080524
C28	H40	1.092485
C28	H41	1.089140
C28	H42	1.088369
C30	H44	1.085206
C31	H45	1.093213
C31	H46	1.088552
C31	H47	1.093334

Total SCF energy

	Value	Units
Total Energy	-2381.71967099	Eh
Nuclear Repulsion	3239.84208508	Eh
Electronic Energy	-5621.56175607	Eh
One Electron Energy	-9714.70281050	Eh
Two Electron Energy	4093.14105443	Eh
Potential Energy	-4756.52698962	Eh
Kinetic Energy	2374.80731863	Eh
Virial Ratio	2.00291070
Dispersion correction	-0.023285366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.28700	67.02220	-0.26480
y	11.22524	-9.41505	1.81019
z	-6.60369	6.34249	-0.26119
μ [Debye]			4.69727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.71967099	Eh
Final Single Point Energy	-2381.74295635
Nuclear Repulsion	3239.84208508	Eh
Dispersion correction	-0.023285366	Eh

Report data

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