flupoxam_CONF230_gas

Title:	flupoxam_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371963
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_CONF230_gas
Cl	1.101418	-4.800765	1.544579
F	2.150848	1.646730	-0.539819
F	4.268003	1.179718	-0.336367
F	2.251630	0.810112	-3.168604
F	4.360769	0.413825	-2.946759
F	3.604181	2.413646	-2.676102
O	2.604150	-0.731567	0.679269
O	-5.697217	0.117650	-2.205157
N	-2.375839	-0.242636	0.185916
N	-3.406844	-0.450530	-0.633895
N	-3.268903	1.713421	-0.091105
N	-5.466096	2.306022	-1.640567
C	-1.527731	-1.322469	0.519116
C	0.678017	-2.197029	0.943932
C	-0.158546	-1.133343	0.635713
C	2.167212	-1.992376	1.101490
C	-2.308486	1.071568	0.524110
C	-2.086623	-2.578724	0.697073
C	0.101705	-3.449051	1.133368
C	2.786620	-0.618602	-0.699137
C	-1.344271	1.658334	1.456712
C	-1.263357	-3.645081	1.006585
C	3.135099	0.833527	-0.979184
C	-3.914997	0.745183	-0.778387
C	-1.121328	1.085297	2.706588
C	-0.651153	2.807813	1.092003
C	3.343198	1.131375	-2.474781
C	-0.199192	1.646915	3.572284
C	0.276341	3.362389	1.959289
C	0.506246	2.781753	3.197281
C	-5.118890	1.002018	-1.620139
H	0.269982	-0.152337	0.487553
H	2.430153	-2.072015	2.159256
H	2.710214	-2.794458	0.584879
H	-3.151482	-2.721863	0.581194
H	3.603439	-1.262610	-1.051805
H	1.887394	-0.890469	-1.266449
H	-1.683439	-4.630323	1.151847
H	-1.671867	0.202708	3.006014
H	-0.833337	3.256159	0.124513
H	-0.032881	1.199296	4.542764
H	0.824038	4.247133	1.664551
H	1.234028	3.213674	3.871000
H	-4.953853	2.984512	-1.105107
H	-6.275453	2.592654	-2.160518

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	1.730795
F2	C23	1.350219
F3	C23	1.347788
F4	C27	1.332712
F5	C27	1.331575
F6	C27	1.323957
O7	C16	1.399580
O7	C20	1.395012
O8	C31	1.207814
N9	N10	1.333522
N9	C13	1.412922
N9	C17	1.358692
N10	C24	1.307221
N11	C17	1.308765
N11	C24	1.351769
N12	C31	1.349591
N12	H44	1.004718
N12	H45	1.003776
C13	C15	1.387094
C13	C18	1.386436
C14	C19	1.391251
C14	C16	1.511426
C14	C15	1.387899
C15	H32	1.080722
C16	H33	1.092863
C16	H34	1.097758
C17	C21	1.464156
C18	H35	1.080667
C18	C22	1.382274
C19	C22	1.384881
C20	H36	1.098323
C20	H37	1.097434
C20	C23	1.519389
C21	C26	1.390945
C21	C25	1.392934
C22	H38	1.080866
C23	C27	1.539100
C24	C31	1.491264
C25	C28	1.383900
C25	H39	1.082457
C26	H40	1.081777
C26	C29	1.385635
C28	H41	1.081598
C28	C30	1.387850
C29	H42	1.081487
C29	C30	1.386585
C30	H43	1.081721

Total SCF energy

	Value	Units
Total Energy	-2061.54180083	Eh
Nuclear Repulsion	3369.50028021	Eh
Electronic Energy	-5431.04208104	Eh
One Electron Energy	-9536.08845697	Eh
Two Electron Energy	4105.04637593	Eh
Potential Energy	-4116.47273404	Eh
Kinetic Energy	2054.93093321	Eh
Virial Ratio	2.00321708
Dispersion correction	-0.024257521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.56330	23.75466	1.19136
y	3.33238	-3.07935	0.25303
z	18.70921	-17.41471	1.29450
μ [Debye]			4.51775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54180083	Eh
Final Single Point Energy	-2061.56605835
Nuclear Repulsion	3369.50028021	Eh
Dispersion correction	-0.024257521	Eh

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