Triflumuron_CONF7_octanol

Title:	Triflumuron_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343360
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Triflumuron_CONF7_octanol
Cl	4.329073	-1.241762	-1.775903
F	-6.054710	-1.287881	-0.749488
F	-5.806521	0.697208	-1.516437
F	-7.429440	0.262767	-0.167024
O	-5.443629	0.331240	0.649676
O	2.273232	1.694554	0.049979
O	0.697089	-2.015055	0.956352
N	0.108521	0.135417	0.452336
N	2.334615	-0.524307	0.556420
C	-1.285434	0.091558	0.504133
C	-2.041938	-1.047692	0.778055
C	-1.945224	1.300387	0.267903
C	4.392707	0.669010	0.159776
C	-4.057398	0.234603	0.564744
C	-3.426730	-0.969224	0.809849
C	-3.323928	1.375989	0.293915
C	2.902828	0.668612	0.229631
C	0.979595	-0.868792	0.673201
C	5.127892	-0.147155	-0.694952
C	5.071897	1.585291	0.959322
C	6.511073	-0.070013	-0.738913
C	6.453539	1.657610	0.934137
C	7.171176	0.827224	0.085416
C	-6.158700	0.004514	-0.432132
H	-1.575948	-1.999258	0.971214
H	-1.372106	2.196421	0.061048
H	0.518350	1.041473	0.242458
H	-3.999549	-1.856811	1.044431
H	-3.818025	2.322946	0.119356
H	4.509006	2.236654	1.615814
H	2.951948	-1.300866	0.755241
H	7.068875	-0.701310	-1.417179
H	6.967314	2.364347	1.571597
H	8.251282	0.880559	0.053343

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	1.733416
F2	C24	1.334846
F3	C24	1.334006
F4	C24	1.323540
O5	C14	1.392188
O5	C24	1.337305
O6	C17	1.217055
O7	C18	1.214044
N8	C10	1.395606
N8	H27	1.016340
N8	C18	1.347586
N9	C17	1.361144
N9	H31	1.011768
N9	C18	1.402992
C10	C11	1.394712
C10	C12	1.397281
C11	C15	1.387378
C11	H25	1.077003
C12	C16	1.381020
C12	H26	1.083573
C13	C20	1.392890
C13	C17	1.491516
C13	C19	1.391827
C14	C16	1.383506
C14	C15	1.380948
C15	H28	1.082110
C16	H29	1.082280
C19	C21	1.386028
C20	C22	1.383763
C20	H30	1.082636
C21	H32	1.081538
C21	C23	1.385745
C22	H33	1.081572
C22	C23	1.387397
C23	H34	1.081898

Solvation input


CPCM Dielectric	-0.02714398Eh
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	-1672.76008391	Eh
Nuclear Repulsion	2068.46871624	Eh
Electronic Energy	-3741.22880015	Eh
One Electron Energy	-6408.17740062	Eh
Two Electron Energy	2666.94860047	Eh
Potential Energy	-3340.26979932	Eh
Kinetic Energy	1667.50971541	Eh
Virial Ratio	2.00314863
Dispersion correction	-0.014690150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.36588	-27.15738	3.20851
y	6.63217	-5.66360	0.96857
z	9.53392	-8.96918	0.56474
μ [Debye]			8.63896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1672.76008391	Eh
Final Single Point Energy	-1672.77477406
CPCM Dielectric	-0.02714398	Eh
Nuclear Repulsion	2068.46871624	Eh
Dispersion correction	-0.014690150	Eh

Report data

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