flupoxam_CONF228_water

Title:	flupoxam_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371701
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_CONF228_water
Cl	2.126596	-3.193729	-0.570140
F	4.986921	0.944504	1.494181
F	3.441681	1.325818	2.985532
F	4.772907	-0.865126	3.565180
F	4.503760	-1.706181	1.607080
F	2.796432	-1.394847	2.888160
O	3.086117	-0.158063	-0.200291
O	-5.679262	0.622409	2.407867
N	-2.693690	0.189812	-0.315542
N	-3.518473	0.105032	0.724154
N	-4.223637	1.673764	-0.704563
N	-6.404360	2.203469	0.956796
C	-1.532258	-0.617486	-0.375431
C	0.829236	-0.827555	-0.818841
C	-0.317688	-0.051333	-0.729199
C	2.126521	-0.188101	-1.235235
C	-3.128772	1.132550	-1.183066
C	-1.620056	-1.964871	-0.068067
C	0.729225	-2.178668	-0.493870
C	2.723897	0.670715	0.868685
C	-2.492298	1.473250	-2.455807
C	-0.478201	-2.746108	-0.119533
C	3.778575	0.532400	1.942570
C	-4.419377	1.012812	0.451424
C	-2.100102	0.482231	-3.354434
C	-2.292145	2.814633	-2.773130
C	3.967987	-0.889908	2.504808
C	-1.504405	0.834367	-4.554854
C	-1.693023	3.160434	-3.974690
C	-1.295856	2.172217	-4.865042
C	-5.559801	1.259285	1.367849
H	-0.245401	1.009100	-0.935505
H	2.580906	-0.747306	-2.054057
H	1.923880	0.823713	-1.603831
H	-2.565667	-2.411979	0.205981
H	2.675578	1.727227	0.572426
H	1.749863	0.409077	1.297571
H	-0.538886	-3.798501	0.121198
H	-2.270892	-0.562538	-3.128095
H	-2.591337	3.586240	-2.076001
H	-1.205926	0.061697	-5.250575
H	-1.532969	4.203538	-4.212801
H	-0.826293	2.443802	-5.801265
H	-6.258884	2.700111	0.093190
H	-7.206066	2.444220	1.518202

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	1.728818
F2	C23	1.353138
F3	C23	1.353063
F4	C27	1.331503
F5	C27	1.326375
F6	C27	1.332090
O7	C20	1.400281
O7	C16	1.411678
O8	C31	1.225365
N9	N10	1.329820
N9	C17	1.353015
N9	C13	1.415712
N10	C24	1.307698
N11	C17	1.311719
N11	C24	1.345911
N12	C31	1.331814
N12	H44	1.006793
N12	H45	1.007904
C13	C18	1.384784
C13	C15	1.385951
C14	C16	1.505069
C14	C19	1.393239
C14	C15	1.387801
C15	H32	1.082731
C16	H33	1.090709
C16	H34	1.095762
C17	C21	1.463231
C18	H35	1.081290
C18	C22	1.384490
C19	C22	1.385638
C20	C23	1.511524
C20	H37	1.095965
C20	H36	1.098327
C21	C26	1.392862
C21	C25	1.394083
C22	H38	1.081279
C23	C27	1.541087
C24	C31	1.483628
C25	C28	1.385591
C25	H39	1.082562
C26	H40	1.082073
C26	C29	1.386460
C28	H41	1.081728
C28	C30	1.389083
C29	H42	1.081841
C29	C30	1.388179
C30	H43	1.082017

Solvation input


CPCM Dielectric	-0.05635203Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56873350	Eh
Nuclear Repulsion	3309.78100229	Eh
Electronic Energy	-5371.34973579	Eh
One Electron Energy	-9416.87325480	Eh
Two Electron Energy	4045.52351901	Eh
Potential Energy	-4116.47241055	Eh
Kinetic Energy	2054.90367705	Eh
Virial Ratio	2.00324349
Dispersion correction	-0.023912095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.27792	36.76949	-0.50843
y	16.95596	-15.17711	1.77885
z	-30.79709	27.05100	-3.74610
μ [Debye]			10.61974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5687335	Eh
Final Single Point Energy	-2061.59264559
CPCM Dielectric	-0.05635203	Eh
Nuclear Repulsion	3309.78100229	Eh
Dispersion correction	-0.023912095	Eh

Report data

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