flupoxam_CONF2_water

Title:	flupoxam_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371707
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_CONF2_water
Cl	1.365873	-4.227141	1.126902
F	2.286963	1.272904	-1.073605
F	3.464327	1.934799	0.630144
F	5.443774	0.053432	-0.203452
F	5.006084	1.747365	-1.457011
F	4.287935	-0.199984	-2.007276
O	2.798489	-1.532011	0.056450
O	-6.696904	-0.496710	-1.288512
N	-2.842512	-0.261011	-0.006789
N	-4.051001	-0.647453	-0.406603
N	-3.921817	1.584357	-0.352075
N	-6.565728	1.763408	-1.217993
C	-1.831022	-1.216231	0.259557
C	0.413884	-2.014666	-0.115324
C	-0.599052	-1.097627	-0.363422
C	1.735162	-1.870102	-0.818435
C	-2.769207	1.087666	0.031059
C	-2.086224	-2.259673	1.132586
C	0.147336	-3.050984	0.777821
C	2.734574	-0.284711	0.689391
C	-1.602831	1.861075	0.456459
C	-1.089171	-3.185601	1.388176
C	3.222529	0.872904	-0.174983
C	-4.664568	0.490952	-0.604386
C	-1.211482	2.963261	-0.300092
C	-0.901913	1.532885	1.616381
C	4.513957	0.608239	-0.976393
C	-0.121971	3.724153	0.094551
C	0.183313	2.301497	2.008584
C	0.577240	3.394652	1.247692
C	-6.072922	0.534910	-1.069811
H	-0.417111	-0.291910	-1.063751
H	2.026310	-2.817152	-1.274071
H	1.625226	-1.150223	-1.633105
H	-3.048076	-2.355400	1.617688
H	1.729408	-0.030180	1.048996
H	3.380574	-0.342046	1.566886
H	-1.279493	-4.004749	2.067596
H	-1.750787	3.218534	-1.202706
H	-1.211079	0.692899	2.225852
H	0.180760	4.575150	-0.500848
H	0.717703	2.048056	2.914491
H	1.422877	3.993657	1.558123
H	-6.009304	2.579340	-1.022799
H	-7.515297	1.894989	-1.529100

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	1.729172
F2	C23	1.357500
F3	C23	1.354370
F4	C27	1.330341
F5	C27	1.330711
F6	C27	1.329297
O7	C20	1.400163
O7	C16	1.417883
O8	C31	1.225326
N9	C13	1.416509
N9	N10	1.330276
N9	C17	1.351198
N10	C24	1.308262
N11	C17	1.312251
N11	C24	1.345687
N12	C31	1.331925
N12	H44	1.006704
N12	H45	1.007860
C13	C18	1.384225
C13	C15	1.385612
C14	C16	1.503675
C14	C19	1.393812
C14	C15	1.388723
C15	H32	1.082933
C16	H33	1.090539
C16	H34	1.092703
C17	C21	1.462723
C18	H35	1.081502
C18	C22	1.384480
C19	C22	1.385498
C20	H36	1.097479
C20	H37	1.091147
C20	C23	1.524898
C21	C25	1.392960
C21	C26	1.394422
C22	H38	1.081128
C23	C27	1.542755
C24	C31	1.483918
C25	C28	1.386266
C25	H39	1.082001
C26	H40	1.082873
C26	C29	1.386471
C28	H41	1.081823
C28	C30	1.388237
C29	H42	1.081884
C29	C30	1.388929
C30	H43	1.081793

Solvation input


CPCM Dielectric	-0.05354887Eh
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	-2061.56897848	Eh
Nuclear Repulsion	3399.46405041	Eh
Electronic Energy	-5461.03302890	Eh
One Electron Energy	-9595.64791400	Eh
Two Electron Energy	4134.61488510	Eh
Potential Energy	-4116.44235350	Eh
Kinetic Energy	2054.87337502	Eh
Virial Ratio	2.00325840
Dispersion correction	-0.026969744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.62356	31.85730	1.23374
y	8.65448	-6.78203	1.87245
z	7.01832	-5.76624	1.25208
μ [Debye]			6.52795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56897848	Eh
Final Single Point Energy	-2061.59594823
CPCM Dielectric	-0.05354887	Eh
Nuclear Repulsion	3399.46405041	Eh
Dispersion correction	-0.026969744	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License