flupoxam_CONF24_gas

Title:	flupoxam_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371961
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_CONF24_gas
Cl	1.021183	-4.889134	1.081461
F	5.108841	0.780192	-1.660953
F	3.268877	0.421960	-2.781257
F	3.545921	1.873641	0.383882
F	1.824110	1.713642	-0.909808
F	3.520815	2.878423	-1.522987
O	2.267150	-1.025906	-0.615756
O	-6.236903	0.064341	-1.732711
N	-2.557914	-0.326431	0.064617
N	-3.724231	-0.531579	-0.548731
N	-3.444597	1.641913	-0.114680
N	-5.870882	2.254217	-1.251900
C	-1.692327	-1.421531	0.288442
C	0.517398	-2.370436	0.244029
C	-0.341346	-1.307947	0.000843
C	1.990334	-2.265667	-0.032518
C	-2.400039	0.994546	0.339834
C	-2.220639	-2.604259	0.779920
C	-0.021018	-3.546668	0.755974
C	3.622925	-0.772544	-0.782532
C	-1.278094	1.613053	1.047763
C	-1.375976	-3.674367	1.011269
C	3.784133	0.532584	-1.541621
C	-4.223840	0.673368	-0.642035
C	-0.848818	2.872495	0.637072
C	-0.661769	1.003019	2.138597
C	3.147387	1.774720	-0.884547
C	0.200632	3.498927	1.287390
C	0.388241	1.633008	2.784743
C	0.827939	2.876930	2.356090
C	-5.549236	0.943302	-1.270754
H	0.049341	-0.389665	-0.411942
H	2.544760	-2.392022	0.909531
H	2.306267	-3.086439	-0.692028
H	-3.281185	-2.689491	0.970649
H	4.152401	-0.703846	0.177104
H	4.122483	-1.554977	-1.372973
H	-1.768730	-4.605153	1.395405
H	-1.338300	3.352763	-0.199369
H	-1.006930	0.042703	2.497884
H	0.533564	4.472523	0.953635
H	0.860227	1.152061	3.630926
H	1.652100	3.363785	2.860008
H	-5.256110	2.930012	-0.833998
H	-6.746584	2.552716	-1.641149

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	1.730416
F2	C23	1.352923
F3	C23	1.347006
F4	C27	1.333239
F5	C27	1.324927
F6	C27	1.328614
O7	C16	1.397784
O7	C20	1.389292
O8	C31	1.207834
N9	C13	1.413712
N9	N10	1.333633
N9	C17	1.358547
N10	C24	1.307751
N11	C24	1.350334
N11	C17	1.310255
N12	C31	1.349930
N12	H45	1.003728
N12	H44	1.004632
C13	C15	1.385916
C13	C18	1.385464
C14	C16	1.502330
C14	C19	1.391223
C14	C15	1.387611
C15	H32	1.079940
C16	H33	1.100368
C16	H34	1.099288
C17	C21	1.463720
C18	H35	1.080925
C18	C22	1.382790
C19	C22	1.384700
C20	C23	1.518408
C20	H37	1.100173
C20	H36	1.098165
C21	C25	1.392530
C21	C26	1.393527
C22	H38	1.080823
C23	C27	1.542755
C24	C31	1.491585
C25	H39	1.081612
C25	C28	1.384441
C26	H40	1.081864
C26	C29	1.384526
C28	C30	1.386548
C28	H41	1.081723
C29	H42	1.081715
C29	C30	1.387235
C30	H43	1.081759

Total SCF energy

	Value	Units
Total Energy	-2061.54305224	Eh
Nuclear Repulsion	3389.54528494	Eh
Electronic Energy	-5451.08833718	Eh
One Electron Energy	-9576.35949687	Eh
Two Electron Energy	4125.27115968	Eh
Potential Energy	-4116.47338638	Eh
Kinetic Energy	2054.93033414	Eh
Virial Ratio	2.00321798
Dispersion correction	-0.024814380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.58004	22.44821	1.86817
y	1.63806	-1.35447	0.28358
z	12.84421	-11.40635	1.43787
μ [Debye]			6.03532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54305224	Eh
Final Single Point Energy	-2061.56786662
Nuclear Repulsion	3389.54528494	Eh
Dispersion correction	-0.024814380	Eh

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