flupoxam_CONF267_octanol

Title:	flupoxam_CONF267_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371832
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_CONF267_octanol
Cl	2.197733	-2.963289	-1.560635
F	5.996197	-0.678503	2.275319
F	4.905100	0.839303	1.153086
F	4.954912	1.097389	3.901325
F	3.807817	-0.717321	4.079758
F	3.004763	0.973805	3.004317
O	2.658272	-1.111103	1.053444
O	-3.951571	2.046905	2.947271
N	-2.506412	0.421639	-0.498522
N	-2.716791	0.830132	0.751045
N	-4.378410	1.506656	-0.579253
N	-5.619403	2.750013	1.581339
C	-1.377644	-0.382256	-0.789269
C	0.995359	-0.745209	-0.575715
C	-0.130830	0.031992	-0.348084
C	2.331147	-0.298564	-0.061703
C	-3.509384	0.841971	-1.304027
C	-1.527741	-1.578631	-1.469581
C	0.829655	-1.948246	-1.259458
C	4.011219	-1.367848	1.262399
C	-3.612148	0.622346	-2.747258
C	-0.411350	-2.360419	-1.715199
C	4.753897	-0.238127	1.964681
C	-3.851212	1.474564	0.659278
C	-4.858030	0.302538	-3.285111
C	-2.513400	0.773981	-3.591793
C	4.113602	0.287725	3.262442
C	-4.999687	0.121187	-4.651901
C	-2.663252	0.597610	-4.958829
C	-3.903239	0.267714	-5.490729
C	-4.475661	2.114975	1.846810
H	-0.028210	0.969982	0.183396
H	3.089586	-0.384609	-0.847663
H	2.274493	0.756397	0.221101
H	-2.501330	-1.916266	-1.798471
H	4.079959	-2.264465	1.882077
H	4.549476	-1.577586	0.328097
H	-0.519202	-3.297360	-2.244138
H	-5.713712	0.188046	-2.632243
H	-1.545535	1.052366	-3.193843
H	-5.968532	-0.134323	-5.061555
H	-1.809488	0.726431	-5.610967
H	-4.015917	0.129621	-6.558684
H	-6.002763	2.776808	0.650123
H	-6.120957	3.219627	2.318722

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	1.729930
F2	C23	1.354155
F3	C23	1.357352
F4	C27	1.330988
F5	C27	1.331025
F6	C27	1.329232
O7	C20	1.392855
O7	C16	1.418021
O8	C31	1.220786
N9	N10	1.331369
N9	C17	1.353318
N9	C13	1.415944
N10	C24	1.307909
N11	C24	1.346450
N11	C17	1.312368
N12	C31	1.334876
N12	H45	1.007883
N12	H44	1.007396
C13	C18	1.384437
C13	C15	1.385926
C14	C19	1.393650
C14	C16	1.499343
C14	C15	1.387141
C15	H32	1.082971
C16	H33	1.095612
C16	H34	1.093678
C17	C21	1.463459
C18	C22	1.384864
C18	H35	1.081685
C19	C22	1.384803
C20	H37	1.098468
C20	H36	1.092084
C20	C23	1.523496
C21	C26	1.394087
C21	C25	1.394197
C22	H38	1.081326
C23	C27	1.539702
C24	C31	1.486706
C25	C28	1.386027
C25	H39	1.082376
C26	H40	1.082878
C26	C29	1.386488
C28	C30	1.388273
C28	H41	1.082480
C29	C30	1.388998
C29	H42	1.082031
C30	H43	1.082725

Solvation input


CPCM Dielectric	-0.04529096Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57616807	Eh
Nuclear Repulsion	3211.53403231	Eh
Electronic Energy	-5273.11020037	Eh
One Electron Energy	-9221.16329198	Eh
Two Electron Energy	3948.05309161	Eh
Potential Energy	-4116.43803846	Eh
Kinetic Energy	2054.86187040	Eh
Virial Ratio	2.00326752
Dispersion correction	-0.022667370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.10755	42.18739	-0.92016
y	2.87451	-3.55101	-0.67650
z	-32.14814	28.14833	-3.99981
μ [Debye]			10.57303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57616807	Eh
Final Single Point Energy	-2061.59883544
CPCM Dielectric	-0.04529096	Eh
Nuclear Repulsion	3211.53403231	Eh
Dispersion correction	-0.022667370	Eh

Report data

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