flupoxam_CONF106_water

Title:	flupoxam_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371737
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_CONF106_water
Cl	1.353873	-4.444464	-0.451735
F	3.967537	0.268613	2.083417
F	5.546184	0.570645	0.618469
F	2.172737	1.462148	0.565611
F	3.479652	1.483243	-1.153459
F	3.963217	2.646097	0.593608
O	2.576927	-1.253008	-0.164416
O	-6.502142	1.897330	0.940644
N	-2.784838	-0.278197	0.021955
N	-4.002966	-0.568659	0.467455
N	-3.833354	1.621660	0.055259
N	-6.647971	-0.343653	1.229857
C	-1.795335	-1.286625	-0.067248
C	0.448490	-2.034483	0.392705
C	-0.547867	-1.072948	0.493947
C	1.811748	-1.730574	0.932948
C	-2.690145	1.047283	-0.235567
C	-2.087329	-2.475744	-0.714678
C	0.147994	-3.217715	-0.277204
C	3.936804	-1.041853	0.085589
C	-1.518619	1.723648	-0.792605
C	-1.110105	-3.450452	-0.810842
C	4.227454	0.297550	0.751908
C	-4.596496	0.597675	0.473915
C	-1.146563	2.964454	-0.279456
C	-0.799045	1.171258	-1.851920
C	3.442801	1.494460	0.176983
C	-0.060579	3.640148	-0.813662
C	0.286091	1.851275	-2.380867
C	0.657590	3.085210	-1.863547
C	-6.005842	0.778409	0.903742
H	-0.337722	-0.152656	1.024321
H	1.719052	-0.985741	1.726817
H	2.281161	-2.616610	1.371284
H	-3.062623	-2.645747	-1.149929
H	4.378922	-1.831000	0.706967
H	4.448042	-1.057578	-0.878468
H	-1.327710	-4.381065	-1.316188
H	-1.701004	3.396601	0.543005
H	-1.093353	0.222462	-2.281390
H	0.226386	4.599964	-0.405507
H	0.836744	1.419267	-3.205638
H	1.505107	3.614031	-2.278808
H	-6.195979	-1.242511	1.190670
H	-7.605507	-0.302275	1.541825

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	1.729022
F2	C23	1.356949
F3	C23	1.353305
F4	C27	1.328585
F5	C27	1.331000
F6	C27	1.330668
O7	C20	1.398697
O7	C16	1.420484
O8	C31	1.224606
N9	N10	1.329163
N9	C13	1.415627
N9	C17	1.353581
N10	C24	1.308684
N11	C24	1.343951
N11	C17	1.312027
N12	H44	1.006865
N12	H45	1.007924
N12	C31	1.333306
C13	C18	1.385074
C13	C15	1.384476
C14	C16	1.497563
C14	C19	1.392521
C14	C15	1.388354
C15	H32	1.082772
C16	H34	1.094325
C16	H33	1.092519
C17	C21	1.462954
C18	H35	1.081454
C18	C22	1.383571
C19	C22	1.386272
C20	C23	1.523962
C20	H37	1.091337
C20	H36	1.097421
C21	C25	1.393322
C21	C26	1.394658
C22	H38	1.081095
C23	C27	1.542340
C24	C31	1.484477
C25	C28	1.386110
C25	H39	1.081942
C26	H40	1.082255
C26	C29	1.385543
C28	H41	1.081751
C28	C30	1.387797
C29	H42	1.081710
C29	C30	1.388606
C30	H43	1.081840

Solvation input


CPCM Dielectric	-0.05612639Eh
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	-2061.56822104	Eh
Nuclear Repulsion	3404.03676758	Eh
Electronic Energy	-5465.60498862	Eh
One Electron Energy	-9605.74048731	Eh
Two Electron Energy	4140.13549868	Eh
Potential Energy	-4116.46555749	Eh
Kinetic Energy	2054.89733645	Eh
Virial Ratio	2.00324633
Dispersion correction	-0.025992684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.44225	27.41592	1.97367
y	-1.93344	-1.37078	-3.30422
z	-5.06075	4.86026	-0.20048
μ [Debye]			9.79613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56822104	Eh
Final Single Point Energy	-2061.59421373
CPCM Dielectric	-0.05612639	Eh
Nuclear Repulsion	3404.03676758	Eh
Dispersion correction	-0.025992684	Eh

Report data

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