flupoxam_CONF19_water

Title:	flupoxam_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371713
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_CONF19_water
Cl	1.323575	-4.440913	-0.460055
F	4.029410	0.151825	2.047125
F	5.630736	0.376581	0.594166
F	4.215623	2.551331	0.543233
F	2.336547	1.511967	0.581276
F	3.589594	1.419404	-1.176029
O	2.549951	-1.252413	-0.193373
O	-6.737417	-0.281143	1.058128
N	-2.812668	-0.269361	-0.004925
N	-4.048886	-0.579255	0.375180
N	-3.865426	1.622817	0.039030
N	-6.549339	1.952537	0.726955
C	-1.822015	-1.275492	-0.091651
C	0.420229	-2.025674	0.371593
C	-0.574619	-1.062984	0.470614
C	1.783750	-1.719332	0.908762
C	-2.706797	1.062966	-0.217997
C	-2.113832	-2.467104	-0.735385
C	0.119249	-3.211805	-0.292966
C	3.923568	-1.121550	0.030889
C	-1.515110	1.766511	-0.693459
C	-1.138616	-3.444239	-0.826426
C	4.297474	0.186809	0.717411
C	-4.645854	0.584197	0.390708
C	-1.161821	2.971996	-0.090769
C	-0.758787	1.279221	-1.759052
C	3.593515	1.441065	0.155042
C	-0.059876	3.679829	-0.544830
C	0.341843	1.991707	-2.208079
C	0.692581	3.192087	-1.603845
C	-6.077498	0.707213	0.759651
H	-0.361250	-0.142686	0.999862
H	1.694117	-0.966094	1.695140
H	2.251286	-2.602799	1.354567
H	-3.089481	-2.637184	-1.169494
H	4.332395	-1.945300	0.630163
H	4.416572	-1.149526	-0.942536
H	-1.358197	-4.376714	-1.327654
H	-1.742932	3.350499	0.739591
H	-1.034823	0.355864	-2.252164
H	0.212089	4.611795	-0.067393
H	0.920799	1.611715	-3.038974
H	1.551838	3.746072	-1.958158
H	-5.964875	2.729179	0.464287
H	-7.515111	2.132799	0.951047

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	1.728880
F2	C23	1.356916
F3	C23	1.352328
F4	C27	1.330564
F5	C27	1.329162
F6	C27	1.331253
O7	C20	1.397942
O7	C16	1.421189
O8	C31	1.225328
N9	C13	1.414643
N9	N10	1.329943
N9	C17	1.353404
N10	C24	1.307759
N11	C24	1.345911
N11	C17	1.312218
N12	H44	1.006859
N12	C31	1.332117
N12	H45	1.007684
C13	C15	1.384665
C13	C18	1.385457
C14	C16	1.497193
C14	C19	1.392528
C14	C15	1.387912
C15	H32	1.082856
C16	H34	1.094461
C16	H33	1.092608
C17	C21	1.463269
C18	H35	1.081327
C18	C22	1.383520
C19	C22	1.385940
C20	C23	1.524113
C20	H37	1.091509
C20	H36	1.097649
C21	C25	1.393285
C21	C26	1.394620
C22	H38	1.081182
C23	C27	1.544337
C24	C31	1.483528
C25	C28	1.386175
C25	H39	1.081874
C26	H40	1.082563
C26	C29	1.385874
C28	H41	1.081883
C28	C30	1.387659
C29	H42	1.081652
C29	C30	1.388895
C30	H43	1.082016

Solvation input


CPCM Dielectric	-0.05277958Eh
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	-2061.56844232	Eh
Nuclear Repulsion	3394.03958031	Eh
Electronic Energy	-5455.60802262	Eh
One Electron Energy	-9585.79712889	Eh
Two Electron Energy	4130.18910627	Eh
Potential Energy	-4116.46020028	Eh
Kinetic Energy	2054.89175796	Eh
Virial Ratio	2.00324917
Dispersion correction	-0.025822033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.92169	28.18722	2.26553
y	4.72145	-3.66965	1.05180
z	-5.37200	4.62239	-0.74962
μ [Debye]			6.62861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56844232	Eh
Final Single Point Energy	-2061.59426435
CPCM Dielectric	-0.05277958	Eh
Nuclear Repulsion	3394.03958031	Eh
Dispersion correction	-0.025822033	Eh

Report data

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