flupoxam_CONF6_gas

Title:	flupoxam_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371923
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_CONF6_gas
Cl	1.262329	-4.008096	1.762998
F	3.729932	2.113381	0.162414
F	4.042214	0.085415	0.895994
F	4.664241	-0.789309	-1.548997
F	5.756183	1.004560	-1.097167
F	4.079515	1.085640	-2.448510
O	1.885737	-0.674024	-1.086368
O	-6.806066	-0.640592	-1.333375
N	-2.945417	-0.278188	0.026217
N	-4.147115	-0.718657	-0.343623
N	-3.996918	1.492536	-0.645916
N	-6.565160	1.598840	-1.628303
C	-1.944967	-1.187978	0.434003
C	0.344261	-1.929066	0.303392
C	-0.675269	-1.085735	-0.110395
C	1.733731	-1.810767	-0.275172
C	-2.865099	1.065200	-0.146022
C	-2.245472	-2.174926	1.357431
C	0.032663	-2.910690	1.239598
C	2.118253	0.536157	-0.429809
C	-1.716698	1.902610	0.211448
C	-1.247121	-3.047064	1.753311
C	3.595523	0.805768	-0.160576
C	-4.748274	0.372779	-0.743729
C	-1.069580	1.757810	1.437090
C	-1.289689	2.886316	-0.676002
C	4.544709	0.515499	-1.339388
C	-0.002311	2.579239	1.762162
C	-0.213827	3.698175	-0.351533
C	0.435239	3.543600	0.864722
C	-6.147698	0.369112	-1.260613
H	-0.478365	-0.349457	-0.876798
H	2.471783	-1.846969	0.532020
H	1.936291	-2.673852	-0.913874
H	-3.247426	-2.268175	1.752611
H	1.737726	1.334937	-1.069399
H	1.586443	0.617615	0.526748
H	-1.460779	-3.829372	2.467953
H	-1.408196	1.014420	2.147203
H	-1.803449	3.009330	-1.620165
H	0.488254	2.467506	2.720038
H	0.116859	4.454662	-1.050560
H	1.273303	4.178869	1.117662
H	-5.969883	2.400726	-1.519786
H	-7.496956	1.717669	-1.982347

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	1.729256
F2	C23	1.353603
F3	C23	1.354541
F4	C27	1.326932
F5	C27	1.328729
F6	C27	1.331021
O7	C16	1.404752
O7	C20	1.396306
O8	C31	1.207578
N9	C13	1.412412
N9	N10	1.332243
N9	C17	1.356764
N10	C24	1.308705
N11	C24	1.352020
N11	C17	1.309017
N12	H44	1.004565
N12	H45	1.003848
N12	C31	1.349704
C13	C18	1.384590
C13	C15	1.385264
C14	C16	1.509754
C14	C19	1.391819
C14	C15	1.386315
C15	H32	1.080856
C16	H33	1.094345
C16	H34	1.092651
C17	C21	1.465560
C18	H35	1.081099
C18	C22	1.383492
C19	C22	1.385765
C20	H37	1.097478
C20	C23	1.525616
C20	H36	1.091753
C21	C25	1.393530
C21	C26	1.391970
C22	H38	1.080911
C23	C27	1.541041
C24	C31	1.491834
C25	H39	1.082382
C25	C28	1.385453
C26	C29	1.386317
C26	H40	1.081908
C28	H41	1.081973
C28	C30	1.388107
C29	H42	1.081788
C29	C30	1.387248
C30	H43	1.081618

Total SCF energy

	Value	Units
Total Energy	-2061.54243181	Eh
Nuclear Repulsion	3365.88673504	Eh
Electronic Energy	-5427.42916685	Eh
One Electron Energy	-9528.37287041	Eh
Two Electron Energy	4100.94370356	Eh
Potential Energy	-4116.46999086	Eh
Kinetic Energy	2054.92755905	Eh
Virial Ratio	2.00321903
Dispersion correction	-0.026428272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.88820	34.66227	0.77407
y	11.51038	-10.13992	1.37047
z	4.04993	-3.33982	0.71010
μ [Debye]			4.38901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54243181	Eh
Final Single Point Energy	-2061.56886008
Nuclear Repulsion	3365.88673504	Eh
Dispersion correction	-0.026428272	Eh

Report data

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