flupoxam_CONF206_gas

Title:	flupoxam_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371968
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF206_gas
Cl	2.157057	-3.303085	-1.682895
F	5.127924	-0.799983	1.494808
F	5.549417	1.171459	2.318637
F	3.351150	0.820162	4.034838
F	4.999143	-0.547295	4.260496
F	3.188762	-1.210577	3.312992
O	2.381294	0.215123	0.959428
O	-3.666278	2.280570	2.851761
N	-2.300177	0.366866	-0.528870
N	-2.474265	0.838865	0.706313
N	-4.075848	1.602118	-0.651511
N	-5.239156	3.021057	1.390843
C	-1.241893	-0.533401	-0.793112
C	1.075137	-1.122155	-0.504617
C	0.008969	-0.269732	-0.255649
C	2.442902	-0.868566	0.069374
C	-3.267508	0.846235	-1.352337
C	-1.463758	-1.664840	-1.561090
C	0.848391	-2.233174	-1.312909
C	3.548676	0.940097	1.157044
C	-3.393970	0.603570	-2.790823
C	-0.404188	-2.510964	-1.832662
C	4.561641	0.278106	2.087612
C	-3.551623	1.571992	0.592465
C	-2.289883	0.593058	-3.640781
C	-4.669019	0.431552	-3.324239
C	4.011871	-0.178756	3.453484
C	-2.461232	0.391899	-5.000138
C	-4.835029	0.226845	-4.683761
C	-3.731929	0.203008	-5.524281
C	-4.141185	2.318183	1.742236
H	0.144467	0.599117	0.371860
H	2.798243	-1.775615	0.569662
H	3.147195	-0.667034	-0.750559
H	-2.447345	-1.892744	-1.947085
H	4.073948	1.152924	0.214454
H	3.258959	1.897696	1.592963
H	-0.554638	-3.394070	-2.437279
H	-1.295182	0.756053	-3.247927
H	-5.526976	0.458297	-2.665992
H	-1.598754	0.390016	-5.652837
H	-5.828698	0.087162	-5.087590
H	-3.862248	0.044177	-6.586438
H	-5.569755	3.022767	0.442276
H	-5.713766	3.571963	2.082743

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	C19	1.730377
F2	C23	1.354389
F3	C23	1.351722
F4	C27	1.331301
F5	C27	1.327326
F6	C27	1.327366
O7	C20	1.388316
O7	C16	1.403700
O8	C31	1.207476
N9	N10	1.333704
N9	C17	1.357800
N9	C13	1.414309
N10	C24	1.308104
N11	C24	1.350258
N11	C17	1.309935
N12	C31	1.350203
N12	H45	1.003732
N12	H44	1.004529
C13	C15	1.386738
C13	C18	1.385341
C14	C16	1.504844
C14	C19	1.392520
C14	C15	1.387561
C15	H32	1.080290
C16	H33	1.095122
C16	H34	1.099515
C17	C21	1.464282
C18	H35	1.080914
C18	C22	1.382883
C19	C22	1.384292
C20	H37	1.091310
C20	H36	1.099855
C20	C23	1.526528
C21	C25	1.393394
C21	C26	1.392793
C22	H38	1.080774
C23	C27	1.541615
C24	C31	1.492098
C25	H39	1.081819
C25	C28	1.384802
C26	C29	1.384834
C26	H40	1.081709
C28	C30	1.387471
C28	H41	1.081614
C29	C30	1.387037
C29	H42	1.081650
C30	H43	1.081845

Total SCF energy

	Value	Units
Total Energy	-2061.54215572	Eh
Nuclear Repulsion	3217.48305388	Eh
Electronic Energy	-5279.02520960	Eh
One Electron Energy	-9232.44350630	Eh
Two Electron Energy	3953.41829670	Eh
Potential Energy	-4116.45254924	Eh
Kinetic Energy	2054.91039353	Eh
Virial Ratio	2.00322728
Dispersion correction	-0.022415631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.90732	41.33650	-0.57082
y	9.22998	-9.21245	0.01753
z	-33.67185	30.81443	-2.85742
μ [Debye]			7.40662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54215572	Eh
Final Single Point Energy	-2061.56457135
Nuclear Repulsion	3217.48305388	Eh
Dispersion correction	-0.022415631	Eh

Report data

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