flupoxam_CONF112_water

Title:	flupoxam_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371735
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_CONF112_water
Cl	2.175879	-2.346164	2.782779
F	4.762185	-1.498162	-1.489177
F	3.514560	-0.267106	-2.787737
F	2.161409	0.564257	-0.399293
F	4.206277	1.149524	-0.728916
F	3.750448	-0.395549	0.693276
O	2.498281	-2.741238	-0.457466
O	-5.498252	-1.388769	-2.161078
N	-2.409520	0.119390	0.016414
N	-3.272780	-0.644057	-0.649006
N	-3.898637	1.498988	-0.743601
N	-6.104050	0.790577	-2.294538
C	-1.311958	-0.472157	0.688182
C	0.467663	-2.102275	0.691362
C	-0.612032	-1.494544	0.065089
C	1.230540	-3.190979	-0.010382
C	-2.787904	1.418246	-0.051150
C	-0.957333	-0.048598	1.958503
C	0.835044	-1.638625	1.953286
C	2.457786	-2.002775	-1.650129
C	-2.073058	2.552150	0.535529
C	0.129799	-0.629871	2.587387
C	3.535248	-0.939202	-1.612257
C	-4.149133	0.221666	-1.085860
C	-0.698482	2.707029	0.368135
C	-2.793603	3.497795	1.261248
C	3.411490	0.109886	-0.485242
C	-0.050945	3.790489	0.939979
C	-2.140274	4.579417	1.831490
C	-0.768459	4.724129	1.676644
C	-5.313987	-0.205993	-1.898833
H	-0.905501	-1.831148	-0.920987
H	1.420233	-4.026026	0.664547
H	0.635112	-3.577948	-0.842773
H	-1.522731	0.715953	2.472618
H	2.650781	-2.643819	-2.519096
H	1.494248	-1.513797	-1.821585
H	0.412146	-0.302952	3.578278
H	-0.134153	1.991753	-0.215018
H	-3.861169	3.379376	1.392588
H	1.016367	3.906855	0.807641
H	-2.703675	5.306445	2.400961
H	-0.259061	5.566324	2.125975
H	-5.899130	1.748317	-2.060762
H	-6.914592	0.597429	-2.861670

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	1.728152
F2	C23	1.353868
F3	C23	1.354214
F4	C27	1.332870
F5	C27	1.331131
F6	C27	1.326372
O7	C16	1.417504
O7	C20	1.403358
O8	C31	1.225433
N9	N10	1.330734
N9	C13	1.416278
N9	C17	1.354535
N10	C24	1.307024
N11	C17	1.311387
N11	C24	1.345898
N12	H44	1.006931
N12	C31	1.331891
N12	H45	1.007930
C13	C18	1.385235
C13	C15	1.386873
C14	C16	1.503231
C14	C19	1.393697
C14	C15	1.388271
C15	H32	1.082484
C16	H33	1.090328
C16	H34	1.094145
C17	C21	1.463194
C18	H35	1.080984
C18	C22	1.383918
C19	C22	1.384572
C20	C23	1.514446
C20	H36	1.096945
C20	H37	1.094030
C21	C26	1.392874
C21	C25	1.393366
C22	H38	1.080954
C23	C27	1.544689
C24	C31	1.483476
C25	H39	1.081737
C25	C28	1.385711
C26	C29	1.386334
C26	H40	1.082114
C28	H41	1.081762
C28	C30	1.388951
C29	C30	1.388091
C29	H42	1.081798
C30	H43	1.081978

Solvation input


CPCM Dielectric	-0.05473549Eh
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	-2061.56757774	Eh
Nuclear Repulsion	3410.28974881	Eh
Electronic Energy	-5471.85732655	Eh
One Electron Energy	-9618.04777979	Eh
Two Electron Energy	4146.19045324	Eh
Potential Energy	-4116.45938639	Eh
Kinetic Energy	2054.89180864	Eh
Virial Ratio	2.00324872
Dispersion correction	-0.025339971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.84356	33.44330	-0.40026
y	12.14318	-9.88167	2.26151
z	2.45963	-1.79760	0.66203
μ [Debye]			6.07534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56757774	Eh
Final Single Point Energy	-2061.59291772
CPCM Dielectric	-0.05473549	Eh
Nuclear Repulsion	3410.28974881	Eh
Dispersion correction	-0.025339971	Eh

Report data

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