flupoxam_CONF105_gas

Title:	flupoxam_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/295502
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF105_gas
Cl	1.523493	-4.016936	0.166577
F	3.668684	-0.050328	-1.249134
F	3.434968	1.984373	-0.496485
F	4.787842	1.161787	1.829532
F	5.873800	1.166812	-0.030517
F	5.236501	-0.698506	0.828980
O	2.471301	-0.991822	1.145589
O	-7.098936	-0.536708	0.303098
N	-3.019288	-0.279273	-0.125302
N	-4.275175	-0.691213	0.047528
N	-4.210249	1.524737	-0.251518
N	-6.943543	1.706564	-0.018623
C	-1.947195	-1.193328	-0.024605
C	0.194173	-1.783803	0.922250
C	-0.893099	-0.925674	0.834131
C	1.342069	-1.459091	1.840845
C	-2.987394	1.062826	-0.321055
C	-1.956795	-2.352271	-0.781996
C	0.190361	-2.926080	0.123151
C	2.319740	0.302094	0.652355
C	-1.788605	1.853569	-0.603555
C	-0.883193	-3.221624	-0.702971
C	3.563373	0.686704	-0.125412
C	-4.959540	0.421688	-0.031151
C	-0.817231	1.406063	-1.497397
C	-1.641933	3.099663	-0.000613
C	4.896198	0.566527	0.640704
C	0.295104	2.186988	-1.764506
C	-0.523266	3.873564	-0.264459
C	0.450076	3.416948	-1.140685
C	-6.444450	0.458275	0.104181
H	-0.916975	-0.035398	1.450970
H	1.009350	-0.724362	2.586725
H	1.664339	-2.348056	2.382810
H	-2.797544	-2.574233	-1.424786
H	1.469183	0.399550	-0.035749
H	2.163716	1.033058	1.457608
H	-0.876234	-4.128322	-1.291226
H	-0.933334	0.455051	-2.001061
H	-2.407638	3.455410	0.675869
H	1.041308	1.835795	-2.464712
H	-0.412372	4.836598	0.215571
H	1.323122	4.021268	-1.345823
H	-6.341632	2.486864	-0.213487
H	-7.935934	1.847200	0.036707

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	1.723106
F2	C23	1.347983
F3	C23	1.355776
F4	C27	1.333937
F5	C27	1.329130
F6	C27	1.323466
O7	C16	1.406018
O7	C20	1.393007
O8	C31	1.207440
N9	C13	1.412452
N9	C17	1.356675
N9	N10	1.332973
N10	C24	1.308852
N11	C24	1.351560
N11	C17	1.309035
N12	C31	1.349963
N12	H44	1.004558
N12	H45	1.003833
C13	C15	1.385707
C13	C18	1.384515
C14	C16	1.505629
C14	C19	1.394048
C14	C15	1.387916
C15	H32	1.083352
C16	H33	1.098574
C16	H34	1.089882
C17	C21	1.463617
C18	C22	1.383705
C18	H35	1.081344
C19	C22	1.386485
C20	C23	1.516400
C20	H37	1.098674
C20	H36	1.098377
C21	C25	1.393837
C21	C26	1.392050
C22	H38	1.080830
C23	C27	1.542011
C24	C31	1.491513
C25	C28	1.385092
C25	H39	1.082396
C26	C29	1.385624
C26	H40	1.081891
C28	C30	1.387793
C28	H41	1.081871
C29	C30	1.386962
C29	H42	1.081740
C30	H43	1.081431

Total SCF energy

	Value	Units
Total Energy	-2061.54106661	Eh
Nuclear Repulsion	3361.27968198	Eh
Electronic Energy	-5422.82074858	Eh
One Electron Energy	-9519.35702597	Eh
Two Electron Energy	4096.53627739	Eh
Potential Energy	-4116.48890384	Eh
Kinetic Energy	2054.94783723	Eh
Virial Ratio	2.00320847
Dispersion correction	-0.025863126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.69744	37.20188	0.50444
y	11.84748	-10.48037	1.36711
z	-1.23331	1.21082	-0.02249
μ [Debye]			3.70436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54106661	Eh
Nuclear Repulsion	3361.27968198	Eh
Dispersion correction	-0.025863126	Eh

Report data

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