Fluxametamide_CONF42_gas

Title:	Fluxametamide_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348406
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_CONF42_gas
Cl	5.120695	1.763616	-3.083341
Cl	4.864223	3.016692	2.124605
F	3.789383	-1.922299	2.113578
F	2.597225	-3.420754	1.131740
F	4.364172	-2.655330	0.167821
O	2.038676	-1.775047	-0.966350
O	-6.117547	-0.680773	1.503093
O	-9.117010	1.431122	-1.630022
N	0.685911	-1.682562	-1.073704
N	-6.018781	0.306716	-0.531691
N	-7.761798	1.261945	-1.633049
C	2.488890	-1.221818	0.269607
C	1.201716	-0.921567	1.052299
C	3.340425	0.007307	0.008635
C	0.182046	-1.216790	-0.005178
C	3.325500	-2.324533	0.924974
C	-1.256229	-1.006173	0.132133
C	3.674562	0.853937	1.059921
C	3.795166	0.282424	-1.273151
C	-1.784811	-0.553314	1.336281
C	-2.118693	-1.247343	-0.935184
C	-3.146011	-0.332598	1.518435
C	4.569657	1.411472	-1.488325
C	4.455056	1.969977	0.816356
C	-3.992830	-0.551295	0.426962
C	-3.467933	-1.010838	-0.781580
C	4.913554	2.266780	-0.456242
C	-3.639202	0.139047	2.855239
C	-5.464743	-0.330743	0.547532
C	-7.368750	0.574054	-0.646585
C	-9.488535	2.278378	-2.689519
H	1.153591	0.115193	1.386193
H	1.055562	-1.554789	1.930601
H	3.334562	0.661393	2.068100
H	3.545928	-0.363533	-2.101532
H	-1.124074	-0.361841	2.173478
H	-1.729850	-1.612660	-1.875389
H	-4.130262	-1.218161	-1.613215
H	5.519150	3.142838	-0.638005
H	-2.802448	0.430867	3.488239
H	-4.195814	-0.643516	3.367981
H	-4.305852	0.996032	2.770402
H	-5.420375	0.686600	-1.248684
H	-8.007431	0.166352	0.130166
H	-10.572522	2.365492	-2.640519
H	-9.208756	1.864947	-3.662093
H	-9.047913	3.274309	-2.591684

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	1.723869
Cl2	C24	1.724687
F3	C16	1.337819
F4	C16	1.332230
F5	C16	1.327233
O6	C12	1.427005
O6	N9	1.360166
O7	C29	1.209037
O8	N11	1.365734
O8	C31	1.406559
N9	C15	1.269871
N10	H43	1.008207
N10	C30	1.380973
N10	C29	1.370414
N11	C30	1.265224
C12	C13	1.536091
C12	C16	1.531471
C12	C14	1.517882
C13	H33	1.092587
C13	C15	1.498380
C13	H32	1.090263
C14	C18	1.390551
C14	C19	1.387607
C15	C17	1.460085
C17	C21	1.393260
C17	C20	1.390846
C18	C24	1.383488
C18	H34	1.081248
C19	C23	1.385960
C19	H35	1.079627
C20	C22	1.390957
C20	H36	1.083575
C21	C26	1.378397
C21	H37	1.081037
C22	C28	1.500910
C22	C25	1.398658
C23	C27	1.383840
C24	C27	1.384853
C25	C29	1.493221
C25	C26	1.395446
C26	H38	1.083180
C27	H39	1.080399
C28	H41	1.088635
C28	H42	1.089056
C28	H40	1.089039
C30	H44	1.085116
C31	H46	1.093207
C31	H45	1.088585
C31	H47	1.093434

Total SCF energy

	Value	Units
Total Energy	-2381.72196954	Eh
Nuclear Repulsion	3240.41723013	Eh
Electronic Energy	-5622.13919966	Eh
One Electron Energy	-9715.97890680	Eh
Two Electron Energy	4093.83970713	Eh
Potential Energy	-4756.53055226	Eh
Kinetic Energy	2374.80858273	Eh
Virial Ratio	2.00291113
Dispersion correction	-0.023048427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.72488	66.48008	-0.24480
y	8.51117	-7.52672	0.98445
z	-1.04522	1.15513	0.10991
μ [Debye]			2.59357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.72196954	Eh
Final Single Point Energy	-2381.74501796
Nuclear Repulsion	3240.41723013	Eh
Dispersion correction	-0.023048427	Eh

Report data

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