triflumizole_E_CONF84_water

Title:	triflumizole_E_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211336
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_CONF84_water
Cl	-4.385254	2.112886	0.666051
F	-0.857338	-2.742806	-0.036647
F	-2.334915	-2.095190	-1.452816
F	-0.270574	-1.597427	-1.755400
O	1.025669	1.120936	-1.393120
N	2.925704	-1.387223	0.496903
N	0.832369	-0.625425	0.896141
N	4.892316	-2.388487	0.408705
C	1.842952	-0.569391	0.145577
C	2.064971	0.243466	-1.112261
C	1.204178	2.421377	-0.855782
C	-0.370214	0.046132	0.752050
C	0.014730	3.276781	-1.229526
C	-1.417203	-0.459052	-0.030569
C	-0.618968	1.162010	1.550835
C	-2.648345	0.182726	-0.056513
C	2.976930	-2.249646	1.573890
C	0.101621	4.649694	-0.581984
C	4.116114	-1.521512	-0.163907
C	-1.222467	-1.717559	-0.817340
C	-1.841849	1.804804	1.524947
C	-2.849431	1.315531	0.710348
C	4.189427	-2.846588	1.499105
H	2.174141	-0.452994	-1.948881
H	3.022548	0.769968	-1.018144
H	2.128784	2.863228	-1.249599
H	1.313037	2.381677	0.235497
H	-0.035492	3.377539	-2.316574
H	-0.904413	2.778996	-0.911928
H	0.161080	1.529528	2.203527
H	-3.455742	-0.195358	-0.667435
H	2.166315	-2.351355	2.272283
H	0.107192	4.574202	0.506919
H	1.007701	5.179013	-0.881523
H	-0.748713	5.270118	-0.863555
H	4.362556	-0.968379	-1.054880
H	-2.002909	2.677541	2.142632
H	4.600237	-3.584723	2.168482

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	1.731037
F2	C20	1.339378
F3	C20	1.335655
F4	C20	1.341823
O5	C11	1.418360
O5	C10	1.388879
N6	C9	1.401653
N6	C17	1.380688
N6	C19	1.368130
N7	C12	1.384903
N7	C9	1.260065
N8	C23	1.375820
N8	C19	1.296927
C9	C10	1.513996
C10	H25	1.096821
C10	H24	1.094033
C11	C13	1.512014
C11	H26	1.097825
C11	H27	1.097413
C12	C14	1.401388
C12	C15	1.394675
C13	C18	1.520444
C13	H28	1.092862
C13	H29	1.092466
C14	C20	1.496920
C14	C16	1.388619
C15	C21	1.381771
C15	H30	1.081458
C16	C22	1.382664
C16	H31	1.080770
C17	C23	1.353544
C17	H32	1.074800
C18	H33	1.091531
C18	H34	1.091276
C18	H35	1.089622
C19	H36	1.077276
C21	C22	1.384984
C21	H37	1.081270
C23	H38	1.077810

Solvation input


CPCM Dielectric	-0.02979289Eh
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	-1579.96736257	Eh
Nuclear Repulsion	2206.59795536	Eh
Electronic Energy	-3786.56531792	Eh
One Electron Energy	-6555.20368419	Eh
Two Electron Energy	2768.63836627	Eh
Potential Energy	-3154.88282380	Eh
Kinetic Energy	1574.91546123	Eh
Virial Ratio	2.00320773
Dispersion correction	-0.021118740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.28396	-21.78848	0.49548
y	25.43867	-23.32878	2.10988
z	0.84860	-0.64565	0.20295
μ [Debye]			5.53289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96736257	Eh
Final Single Point Energy	-1579.98848131
CPCM Dielectric	-0.02979289	Eh
Nuclear Repulsion	2206.59795536	Eh
Dispersion correction	-0.021118740	Eh

Report data

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