Fluxametamide_CONF66_gas

Title:	Fluxametamide_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348398
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_CONF66_gas
Cl	5.656647	-0.330453	-3.129188
Cl	4.541980	3.963110	-0.117670
F	3.420243	0.016620	2.960591
F	2.312564	-1.828472	2.985062
F	4.223329	-1.740927	1.997613
O	2.127378	-1.902070	0.273125
O	-6.314399	-1.558033	0.603350
O	-9.032889	1.895321	-1.341132
N	0.790733	-2.050902	0.076362
N	-6.013943	0.417093	-0.460641
N	-7.678122	1.720469	-1.303185
C	2.415645	-0.665710	0.926661
C	1.040908	-0.020823	1.163911
C	3.340744	0.170794	0.063877
C	0.154099	-1.056498	0.543329
C	3.107011	-1.063402	2.236233
C	-1.300776	-0.972779	0.452027
C	3.513469	1.521793	0.343414
C	4.011883	-0.407083	-1.004685
C	-2.048845	-2.079071	0.049067
C	-1.960528	0.210392	0.758378
C	-3.429732	-2.038510	-0.054315
C	4.836040	0.381915	-1.791570
C	4.343962	2.284435	-0.459014
C	-4.077422	-0.826332	0.231635
C	-3.337417	0.279167	0.634834
C	5.015745	1.730000	-1.535385
C	-4.169033	-3.275269	-0.474631
C	-5.564904	-0.721669	0.156883
C	-7.354695	0.712568	-0.610248
C	-9.349322	2.948976	-2.217110
H	0.950255	0.941976	0.658876
H	0.795321	0.140202	2.215729
H	3.004140	1.994209	1.172268
H	3.888831	-1.453864	-1.238864
H	-1.530794	-3.000180	-0.184901
H	-1.413962	1.084704	1.087122
H	-3.840229	1.203673	0.890949
H	5.658358	2.333787	-2.159952
H	-3.470330	-4.031942	-0.827452
H	-4.879561	-3.078761	-1.276724
H	-4.735927	-3.695944	0.354184
H	-5.358595	1.021553	-0.931138
H	-8.050344	0.046521	-0.110081
H	-8.888640	3.890896	-1.908102
H	-10.432067	3.055674	-2.181205
H	-9.048838	2.732057	-3.245825

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	1.723394
Cl2	C24	1.724435
F3	C16	1.337631
F4	C16	1.333125
F5	C16	1.327458
O6	N9	1.359223
O6	C12	1.427863
O7	C29	1.208545
O8	N11	1.366531
O8	C31	1.406292
N9	C15	1.269725
N10	H43	1.008078
N10	C30	1.381052
N10	C29	1.371040
N11	C30	1.265161
C12	C13	1.536902
C12	C16	1.533338
C12	C14	1.516556
C13	H32	1.090990
C13	H33	1.092045
C13	C15	1.498057
C14	C18	1.390386
C14	C19	1.387874
C15	C17	1.460139
C17	C21	1.388891
C17	C20	1.394943
C18	H34	1.081477
C18	C24	1.383919
C19	H35	1.079691
C19	C23	1.385980
C20	C22	1.385345
C20	H36	1.082386
C21	H37	1.082233
C21	C26	1.384130
C22	C25	1.403797
C22	C28	1.500934
C23	C27	1.383928
C24	C27	1.384653
C25	C29	1.493032
C25	C26	1.390074
C26	H38	1.083109
C27	H39	1.080553
C28	H40	1.088679
C28	H41	1.089412
C28	H42	1.088701
C30	H44	1.085225
C31	H47	1.093435
C31	H46	1.088582
C31	H45	1.093127

Total SCF energy

	Value	Units
Total Energy	-2381.72182628	Eh
Nuclear Repulsion	3233.13641874	Eh
Electronic Energy	-5614.85824502	Eh
One Electron Energy	-9701.46254793	Eh
Two Electron Energy	4086.60430291	Eh
Potential Energy	-4756.52781929	Eh
Kinetic Energy	2374.80599301	Eh
Virial Ratio	2.00291217
Dispersion correction	-0.023000828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.21781	66.95552	-0.26229
y	1.25936	0.12048	1.37984
z	-10.02393	9.64080	-0.38313
μ [Debye]			3.70052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.72182628	Eh
Final Single Point Energy	-2381.74482711
Nuclear Repulsion	3233.13641874	Eh
Dispersion correction	-0.023000828	Eh

Report data

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