flupoxam_CONF4_gas

Title:	flupoxam_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371937
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_CONF4_gas
Cl	1.406709	-4.272385	0.019214
F	3.955356	-0.460678	-0.824397
F	3.933548	1.716717	-0.847709
F	4.412028	1.631047	1.932034
F	5.926013	0.826335	0.625010
F	4.671181	-0.506928	1.748204
O	1.870591	-0.112970	1.421170
O	-6.968918	-0.478338	0.631636
N	-2.934408	-0.298310	-0.123709
N	-4.173913	-0.674372	0.190117
N	-4.117697	1.510543	-0.279359
N	-6.825811	1.741426	0.170039
C	-1.882806	-1.241180	-0.079712
C	0.376643	-1.820862	0.527660
C	-0.670431	-0.908994	0.505230
C	1.698173	-1.485469	1.176414
C	-2.910467	1.024486	-0.424227
C	-2.095197	-2.504227	-0.608259
C	0.151327	-3.083273	-0.014858
C	2.205587	0.685575	0.327048
C	-1.743682	1.778725	-0.888527
C	-1.071086	-3.430871	-0.566098
C	3.679929	0.634458	-0.074634
C	-4.854238	0.438329	0.087744
C	-0.914687	1.284678	-1.893791
C	-1.494121	3.037818	-0.350964
C	4.693116	0.644537	1.085321
C	0.158576	2.037548	-2.341659
C	-0.412703	3.782710	-0.793958
C	0.417466	3.283546	-1.787081
C	-6.325238	0.498152	0.330864
H	-0.539142	0.062163	0.963058
H	1.748977	-1.971934	2.153634
H	2.513984	-1.907019	0.583968
H	-3.054693	-2.763427	-1.033029
H	1.615496	0.457009	-0.569873
H	1.970181	1.714351	0.604756
H	-1.219686	-4.424205	-0.965144
H	-1.116034	0.319656	-2.340828
H	-2.150955	3.428560	0.414735
H	0.790547	1.653461	-3.131429
H	-0.222098	4.757713	-0.365935
H	1.258364	3.867274	-2.136958
H	-6.236435	2.502807	-0.116591
H	-7.811606	1.893456	0.283722

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	1.729489
F2	C23	1.355481
F3	C23	1.353976
F4	C27	1.330088
F5	C27	1.328522
F6	C27	1.328822
O7	C16	1.404773
O7	C20	1.395349
O8	C31	1.207609
N9	C13	1.413084
N9	N10	1.332772
N9	C17	1.356714
N10	C24	1.308215
N11	C24	1.351629
N11	C17	1.309444
N12	H44	1.004600
N12	C31	1.349877
N12	H45	1.003907
C13	C15	1.386491
C13	C18	1.385554
C14	C16	1.509905
C14	C19	1.392399
C14	C15	1.388658
C15	H32	1.081660
C16	H33	1.092789
C16	H34	1.092815
C17	C21	1.464868
C18	H35	1.080855
C18	C22	1.381756
C19	C22	1.385274
C20	H37	1.091292
C20	H36	1.097687
C20	C23	1.528936
C21	C26	1.391607
C21	C25	1.393510
C22	H38	1.080755
C23	C27	1.540177
C24	C31	1.492155
C25	H39	1.082428
C25	C28	1.385385
C26	C29	1.385847
C26	H40	1.081853
C28	H41	1.081964
C28	C30	1.388197
C29	H42	1.081742
C29	C30	1.387313
C30	H43	1.081786

Total SCF energy

	Value	Units
Total Energy	-2061.54190114	Eh
Nuclear Repulsion	3357.53631684	Eh
Electronic Energy	-5419.07821798	Eh
One Electron Energy	-9511.69298211	Eh
Two Electron Energy	4092.61476413	Eh
Potential Energy	-4116.45629546	Eh
Kinetic Energy	2054.91439431	Eh
Virial Ratio	2.00322520
Dispersion correction	-0.026118103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.05387	35.82081	0.76694
y	11.80342	-10.54723	1.25619
z	-7.86337	7.02686	-0.83651
μ [Debye]			4.30305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54190114	Eh
Final Single Point Energy	-2061.56801925
Nuclear Repulsion	3357.53631684	Eh
Dispersion correction	-0.026118103	Eh

Report data

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