flupoxam_CONF23_water

Title:	flupoxam_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371699
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_CONF23_water
Cl	1.050893	-4.866262	-0.955816
F	3.442123	0.767391	2.678185
F	5.159379	0.948186	1.348460
F	1.802643	1.767587	0.902845
F	3.215371	1.541935	-0.713005
F	3.594533	2.949514	0.870884
O	2.276600	-1.008258	0.779973
O	-6.087383	0.093017	1.986885
N	-2.550569	-0.316944	0.030993
N	-3.681416	-0.490219	0.709722
N	-3.442488	1.654361	0.128040
N	-5.872581	2.258985	1.356622
C	-1.683466	-1.416835	-0.190394
C	0.527799	-2.359045	-0.093339
C	-0.343174	-1.304096	0.142696
C	1.993125	-2.264091	0.218716
C	-2.411461	0.980255	-0.326838
C	-2.196488	-2.581929	-0.732313
C	0.000438	-3.524740	-0.643552
C	3.650529	-0.761254	0.883624
C	-1.314222	1.553786	-1.105257
C	-1.343014	-3.648642	-0.953793
C	3.840447	0.652151	1.390262
C	-4.181812	0.717578	0.746539
C	-0.848314	2.821889	-0.762381
C	-0.753356	0.886533	-2.193886
C	3.094584	1.746908	0.595211
C	0.176228	3.408020	-1.488109
C	0.273209	1.476696	-2.913793
C	0.742864	2.735126	-2.561391
C	-5.472245	0.990630	1.423539
H	0.018583	-0.387530	0.585362
H	2.286223	-3.067937	0.906222
H	2.568683	-2.410781	-0.704881
H	-3.242984	-2.665911	-0.990404
H	4.142331	-1.443621	1.589191
H	4.156569	-0.868443	-0.082473
H	-1.726216	-4.565998	-1.378409
H	-1.277845	3.347200	0.080028
H	-1.124504	-0.083253	-2.497883
H	0.534857	4.389928	-1.209830
H	0.701433	0.952995	-3.757821
H	1.545289	3.191841	-3.125298
H	-5.328562	2.957758	0.877278
H	-6.737323	2.544885	1.788186

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	1.732237
F2	C23	1.353029
F3	C23	1.352393
F4	C27	1.328224
F5	C27	1.329674
F6	C27	1.331242
O7	C20	1.399798
O7	C16	1.404452
O8	C31	1.225342
N9	C13	1.417970
N9	N10	1.330230
N9	C17	1.352819
N10	C24	1.307870
N11	C24	1.344137
N11	C17	1.313145
N12	C31	1.331717
N12	H45	1.007852
N12	H44	1.006981
C13	C15	1.385656
C13	C18	1.383587
C14	C16	1.501191
C14	C19	1.392727
C14	C15	1.388245
C15	H32	1.080238
C16	H34	1.098097
C16	H33	1.097606
C17	C21	1.462466
C18	H35	1.081119
C18	C22	1.383961
C19	C22	1.384364
C20	C23	1.513428
C20	H36	1.097870
C20	H37	1.095860
C21	C25	1.393815
C21	C26	1.394600
C22	H38	1.081057
C23	C27	1.544963
C24	C31	1.482600
C25	H39	1.081712
C25	C28	1.385611
C26	H40	1.081966
C26	C29	1.385783
C28	H41	1.081757
C28	C30	1.387731
C29	H42	1.081675
C29	C30	1.388672
C30	H43	1.081881

Solvation input


CPCM Dielectric	-0.05292140Eh
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	-2061.56984704	Eh
Nuclear Repulsion	3400.24249774	Eh
Electronic Energy	-5461.81234478	Eh
One Electron Energy	-9598.33334848	Eh
Two Electron Energy	4136.52100370	Eh
Potential Energy	-4116.46686740	Eh
Kinetic Energy	2054.89702036	Eh
Virial Ratio	2.00324728
Dispersion correction	-0.025083002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.87944	23.52869	2.64925
y	0.74751	-0.37267	0.37484
z	-11.23659	9.02378	-2.21282
μ [Debye]			8.82543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56984704	Eh
Final Single Point Energy	-2061.59493004
CPCM Dielectric	-0.0529214	Eh
Nuclear Repulsion	3400.24249774	Eh
Dispersion correction	-0.025083002	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License