triflumizole_E_CONF8_water

Title:	triflumizole_E_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211339
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF8_water
Cl	-4.935306	1.736802	0.340858
F	-2.680570	-2.801998	-0.594636
F	-0.697526	-2.279366	-1.233326
F	-1.055020	-2.867675	0.804154
O	2.220422	1.232487	-1.927912
N	2.694832	-0.823024	0.099946
N	0.532217	-0.448940	0.684720
N	4.321695	-1.694763	1.311351
C	1.430557	-0.313656	-0.196694
C	1.249152	0.290579	-1.572670
C	2.064026	2.527579	-1.368525
C	-0.747971	0.072385	0.534143
C	2.714176	2.705215	-0.006291
C	-1.820021	-0.740150	0.146652
C	-1.002107	1.400783	0.865935
C	-3.107351	-0.224658	0.085644
C	3.775577	-0.983918	-0.747748
C	2.668271	4.165755	0.418953
C	3.096917	-1.272255	1.329680
C	-1.567660	-2.170946	-0.215265
C	-2.282373	1.919471	0.804749
C	-3.328561	1.100481	0.415070
C	4.753410	-1.525350	0.015218
H	0.241052	0.710633	-1.643902
H	1.303311	-0.521979	-2.302844
H	1.000734	2.797024	-1.325254
H	2.532963	3.213119	-2.078078
H	2.216946	2.096752	0.754176
H	3.750965	2.363484	-0.054225
H	-0.186279	2.033831	1.189239
H	-3.938822	-0.844942	-0.217639
H	3.761473	-0.723390	-1.790116
H	1.642555	4.535044	0.476428
H	3.121311	4.303848	1.400025
H	3.208162	4.800057	-0.286045
H	2.446686	-1.255630	2.187912
H	-2.455837	2.954998	1.062346
H	5.748500	-1.801446	-0.293146

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	C22	1.729752
F2	C20	1.334435
F3	C20	1.343628
F4	C20	1.336954
O5	C11	1.419379
O5	C10	1.398840
N6	C9	1.394935
N6	C17	1.382925
N6	C19	1.369572
N7	C12	1.390444
N7	C9	1.265783
N8	C23	1.376604
N8	C19	1.295735
C9	C10	1.513710
C10	H24	1.094434
C10	H25	1.093772
C11	C13	1.519846
C11	H26	1.097754
C11	H27	1.092398
C12	C14	1.399876
C12	C15	1.392592
C13	C18	1.521879
C13	H28	1.093515
C13	H29	1.092707
C14	C20	1.497280
C14	C16	1.388046
C15	C21	1.382701
C15	H30	1.082058
C16	C22	1.383275
C16	H31	1.080776
C17	C23	1.353301
C17	H32	1.074525
C18	H33	1.091683
C18	H35	1.091258
C18	H34	1.089411
C19	H36	1.076865
C21	C22	1.384595
C21	H37	1.081093
C23	H38	1.077739

Solvation input


CPCM Dielectric	-0.02603547Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1579.96592721	Eh
Nuclear Repulsion	2167.44532327	Eh
Electronic Energy	-3747.41125049	Eh
One Electron Energy	-6476.30595410	Eh
Two Electron Energy	2728.89470362	Eh
Potential Energy	-3154.88152471	Eh
Kinetic Energy	1574.91559749	Eh
Virial Ratio	2.00320673
Dispersion correction	-0.020624048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.64846	-34.18800	-0.53954
y	28.25703	-25.99802	2.25901
z	-2.10230	0.99003	-1.11227
μ [Debye]			6.54551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96592721	Eh
Final Single Point Energy	-1579.98655126
CPCM Dielectric	-0.02603547	Eh
Nuclear Repulsion	2167.44532327	Eh
Dispersion correction	-0.020624048	Eh

Report data

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