flupoxam_CONF26_water

Title:	flupoxam_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371690
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_CONF26_water
Cl	1.083618	-4.819548	1.162645
F	5.126755	0.829980	-1.633129
F	3.323145	0.530521	-2.822825
F	1.813918	1.733614	-1.033761
F	3.592462	2.896551	-1.344154
F	3.377878	1.730961	0.453067
O	2.260577	-1.042072	-0.768585
O	-6.158829	-0.023202	-1.761049
N	-2.551909	-0.318790	0.084862
N	-3.700214	-0.528776	-0.552843
N	-3.455457	1.642686	-0.083230
N	-5.903959	2.182591	-1.309989
C	-1.673701	-1.403524	0.333392
C	0.534734	-2.349539	0.213287
C	-0.343491	-1.305050	-0.042666
C	1.990968	-2.270431	-0.142704
C	-2.409076	0.995277	0.374826
C	-2.168312	-2.543175	0.942767
C	0.024485	-3.490884	0.827415
C	3.631418	-0.791477	-0.892644
C	-1.290788	1.604019	1.094314
C	-1.308428	-3.599678	1.184934
C	3.805043	0.554936	-1.559148
C	-4.208146	0.673602	-0.634068
C	-0.820230	2.845007	0.668941
C	-0.711742	0.991717	2.205367
C	3.129552	1.749761	-0.853897
C	0.227928	3.458629	1.336045
C	0.338053	1.609140	2.866583
C	0.813810	2.839014	2.430969
C	-5.518307	0.908071	-1.287735
H	0.004879	-0.408590	-0.534791
H	2.591056	-2.375968	0.770655
H	2.266135	-3.104286	-0.801264
H	-3.206843	-2.611960	1.235283
H	4.135802	-0.785599	0.080220
H	4.134345	-1.540935	-1.517977
H	-1.677096	-4.497398	1.661185
H	-1.265686	3.325661	-0.191761
H	-1.086364	0.044984	2.571680
H	0.591400	4.418565	0.994520
H	0.780581	1.130010	3.729518
H	1.634670	3.316530	2.949389
H	-5.334095	2.911598	-0.912924
H	-6.778176	2.440225	-1.740310

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	1.731904
F2	C23	1.352052
F3	C23	1.352665
F4	C27	1.327970
F5	C27	1.330325
F6	C27	1.330479
O7	C16	1.404736
O7	C20	1.399069
O8	C31	1.225383
N9	C13	1.417626
N9	N10	1.330175
N9	C17	1.353238
N10	C24	1.307786
N11	C24	1.345023
N11	C17	1.312961
N12	C31	1.331775
N12	H45	1.007872
N12	H44	1.006905
C13	C18	1.383757
C13	C15	1.385848
C14	C19	1.392902
C14	C16	1.501201
C14	C15	1.388434
C15	H32	1.080365
C16	H33	1.097938
C16	H34	1.097603
C17	C21	1.462463
C18	H35	1.081131
C18	C22	1.383562
C19	C22	1.384310
C20	C23	1.512350
C20	H37	1.098027
C20	H36	1.095857
C21	C25	1.393707
C21	C26	1.394506
C22	H38	1.081033
C23	C27	1.543138
C24	C31	1.482828
C25	H39	1.081789
C25	C28	1.385711
C26	H40	1.082049
C26	C29	1.385816
C28	C30	1.387818
C28	H41	1.081771
C29	C30	1.388774
C29	H42	1.081690
C30	H43	1.081939

Solvation input


CPCM Dielectric	-0.05313703Eh
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	-2061.57055529	Eh
Nuclear Repulsion	3391.20421903	Eh
Electronic Energy	-5452.77477432	Eh
One Electron Energy	-9580.21499251	Eh
Two Electron Energy	4127.44021819	Eh
Potential Energy	-4116.46881039	Eh
Kinetic Energy	2054.89825510	Eh
Virial Ratio	2.00324702
Dispersion correction	-0.024821766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.73384	23.46677	2.73293
y	1.30529	-0.77546	0.52983
z	12.54298	-10.41529	2.12770
μ [Debye]			8.90599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57055529	Eh
Final Single Point Energy	-2061.59537706
CPCM Dielectric	-0.05313703	Eh
Nuclear Repulsion	3391.20421903	Eh
Dispersion correction	-0.024821766	Eh

Report data

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