flupoxam_CONF208_water

Title:	flupoxam_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371705
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_CONF208_water
Cl	1.838105	-3.416119	1.442683
F	5.013324	0.086675	-0.720181
F	3.769708	1.825939	-0.291871
F	2.598844	0.228967	1.798638
F	4.641330	0.891002	1.952131
F	4.215799	-1.156534	1.455446
O	2.721905	-1.490072	-0.945825
O	-6.927368	1.248114	-0.791539
N	-2.806193	-0.107016	-0.043879
N	-4.037283	-0.551748	0.195256
N	-4.118575	1.431270	-0.831607
N	-6.803097	-0.688269	0.374072
C	-1.681494	-0.894371	0.304815
C	0.422957	-1.901909	-0.305556
C	-0.690840	-1.139347	-0.633541
C	1.512562	-2.121884	-1.320479
C	-2.861921	1.098038	-0.656204
C	-1.590157	-1.417234	1.583707
C	0.498633	-2.424310	0.984448
C	2.674682	-0.091961	-1.038436
C	-1.712525	1.916694	-1.040500
C	-0.496291	-2.195138	1.920629
C	3.815377	0.475187	-0.222336
C	-4.791000	0.399439	-0.294310
C	-0.630648	2.106716	-0.182079
C	-1.729511	2.550875	-2.281324
C	3.816264	0.095264	1.273994
C	0.426048	2.915802	-0.570301
C	-0.668101	3.354623	-2.665488
C	0.412315	3.536595	-1.812657
C	-6.274784	0.359145	-0.259317
H	-0.777359	-0.741781	-1.637217
H	1.741749	-3.183429	-1.419290
H	1.174205	-1.768422	-2.300303
H	-2.359941	-1.222883	2.317780
H	2.788616	0.253289	-2.074528
H	1.736774	0.328917	-0.660601
H	-0.420608	-2.612961	2.914863
H	-0.616181	1.643618	0.796039
H	-2.568026	2.406695	-2.949797
H	1.258361	3.065071	0.103711
H	-0.686249	3.838269	-3.633034
H	1.239734	4.165449	-2.113685
H	-6.230734	-1.390577	0.812944
H	-7.804271	-0.782438	0.441790

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	1.728540
F2	C23	1.354204
F3	C23	1.353311
F4	C27	1.332381
F5	C27	1.331842
F6	C27	1.326481
O7	C20	1.401970
O7	C16	1.414943
O8	C31	1.224497
N9	C13	1.416497
N9	N10	1.330622
N9	C17	1.352850
N10	C24	1.308633
N11	C24	1.343696
N11	C17	1.311865
N12	H44	1.006700
N12	H45	1.007870
N12	C31	1.333181
C13	C18	1.384663
C13	C15	1.386333
C14	C19	1.393822
C14	C16	1.505223
C14	C15	1.389107
C15	H32	1.083010
C16	H33	1.090490
C16	H34	1.095206
C17	C21	1.462529
C18	C22	1.383905
C18	H35	1.081297
C19	C22	1.385218
C20	H37	1.095248
C20	H36	1.098028
C20	C23	1.512898
C21	C26	1.393599
C21	C25	1.394078
C22	H38	1.081113
C23	C27	1.543809
C24	C31	1.484743
C25	H39	1.082305
C25	C28	1.386342
C26	H40	1.082013
C26	C29	1.385707
C28	C30	1.388892
C28	H41	1.081350
C29	H42	1.081845
C29	C30	1.388428
C30	H43	1.081988

Solvation input


CPCM Dielectric	-0.05819074Eh
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	-2061.56852571	Eh
Nuclear Repulsion	3427.15785219	Eh
Electronic Energy	-5488.72637790	Eh
One Electron Energy	-9650.84172790	Eh
Two Electron Energy	4162.11535001	Eh
Potential Energy	-4116.45522595	Eh
Kinetic Energy	2054.88670024	Eh
Virial Ratio	2.00325168
Dispersion correction	-0.026812051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.30412	33.13374	0.82962
y	6.66725	-8.31401	-1.64676
z	-14.71072	14.84985	0.13913
μ [Debye]			4.70022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56852571	Eh
Final Single Point Energy	-2061.59533776
CPCM Dielectric	-0.05819074	Eh
Nuclear Repulsion	3427.15785219	Eh
Dispersion correction	-0.026812051	Eh

Report data

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