triflumizole_E_CONF373_water

Title:	triflumizole_E_CONF373_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432774
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF373_water
Cl	-5.276291	1.215067	-0.427481
F	-0.016252	-0.821901	1.683056
F	-1.919011	-1.663663	2.216350
F	-0.712709	-2.609583	0.713810
O	2.188003	1.163016	0.750025
N	2.476699	-0.790399	-1.224848
N	0.207423	-0.781213	-1.282130
N	3.869383	-2.431803	-1.708886
C	1.260166	-0.154229	-0.969473
C	1.344359	1.219016	-0.363372
C	2.314745	2.412129	1.401659
C	-1.062026	-0.265978	-1.037652
C	3.298975	2.278582	2.543087
C	-1.765904	-0.586115	0.129169
C	-1.690704	0.507020	-2.009537
C	-3.062006	-0.125035	0.315944
C	3.736111	-0.227770	-1.297802
C	3.440277	3.585849	3.307448
C	2.630188	-2.124588	-1.483366
C	-1.107906	-1.421050	1.184163
C	-2.982730	0.965532	-1.828864
C	-3.659891	0.647007	-0.663658
C	4.568590	-1.251065	-1.602821
H	0.337675	1.560130	-0.097773
H	1.713998	1.916872	-1.129949
H	1.337232	2.742155	1.779127
H	2.659182	3.177699	0.692872
H	2.965291	1.489204	3.221332
H	4.271355	1.972005	2.149638
H	-1.160803	0.745949	-2.921549
H	-3.609847	-0.360309	1.217292
H	3.928741	0.820070	-1.153845
H	4.164971	3.489279	4.115522
H	3.779051	4.395104	2.658507
H	2.492457	3.893370	3.752109
H	1.798475	-2.809019	-1.471149
H	-3.451467	1.567406	-2.594976
H	5.634887	-1.206354	-1.753324

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	1.729515
F2	C20	1.341485
F3	C20	1.334977
F4	C20	1.337918
O5	C11	1.414558
O5	C10	1.398043
N6	C17	1.381301
N6	C19	1.367644
N6	C9	1.396381
N7	C9	1.264568
N7	C12	1.391667
N8	C23	1.376329
N8	C19	1.296474
C9	C10	1.503412
C10	H25	1.100580
C10	H24	1.095589
C11	C13	1.513077
C11	H27	1.098687
C11	H26	1.098604
C12	C14	1.399787
C12	C15	1.391877
C13	H28	1.092922
C13	H29	1.092847
C13	C18	1.520908
C14	C16	1.388294
C14	C20	1.497695
C15	H30	1.081503
C15	C21	1.382826
C16	C22	1.383161
C16	H31	1.080700
C17	H32	1.075081
C17	C23	1.353954
C18	H34	1.091231
C18	H33	1.089720
C18	H35	1.091172
C19	H36	1.077192
C21	C22	1.384814
C21	H37	1.081154
C23	H38	1.077794

Solvation input


CPCM Dielectric	-0.02957069Eh
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	-1579.96767713	Eh
Nuclear Repulsion	2140.07676969	Eh
Electronic Energy	-3720.04444681	Eh
One Electron Energy	-6422.22467683	Eh
Two Electron Energy	2702.18023002	Eh
Potential Energy	-3154.89165054	Eh
Kinetic Energy	1574.92397341	Eh
Virial Ratio	2.00320251
Dispersion correction	-0.018027373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.69641	-35.02088	-0.32447
y	25.09118	-21.78371	3.30748
z	4.07089	-4.41369	-0.34280
μ [Debye]			8.49212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96767713	Eh
Final Single Point Energy	-1579.9857045
CPCM Dielectric	-0.02957069	Eh
Nuclear Repulsion	2140.07676969	Eh
Dispersion correction	-0.018027373	Eh

Report data

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