triflumizole_E_CONF15_water

Title:	triflumizole_E_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432826
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_CONF15_water
Cl	-4.452584	2.057388	-0.374618
F	-0.763313	-2.730827	0.162827
F	0.052503	-1.395307	1.635983
F	-2.016267	-1.961845	1.726818
O	1.089507	1.443053	0.662053
N	2.912216	-1.232279	-0.967464
N	0.726872	-0.654852	-1.146993
N	4.951829	-2.073468	-1.046873
C	1.837322	-0.412412	-0.602583
C	2.193937	0.649317	0.404068
C	1.372147	2.526994	1.525283
C	-0.465608	0.014398	-0.911988
C	0.090560	3.287414	1.787061
C	-1.389563	-0.463367	0.022841
C	-0.822421	1.099361	-1.708789
C	-2.616990	0.166314	0.185397
C	2.860443	-2.307139	-1.831738
C	-0.938340	2.486552	2.570203
C	4.205640	-1.148340	-0.529029
C	-1.033476	-1.634030	0.882443
C	-2.039721	1.730402	-1.548093
C	-2.929324	1.263436	-0.593333
C	4.119337	-2.803512	-1.863198
H	3.028527	1.236245	-0.005841
H	2.573213	0.157260	1.311625
H	2.121157	3.186131	1.067385
H	1.799110	2.162785	2.470050
H	0.353274	4.194244	2.336508
H	-0.331759	3.614346	0.833112
H	-0.126380	1.461030	-2.453362
H	-3.326618	-0.185348	0.920738
H	1.955678	-2.609000	-2.327227
H	-1.179536	1.549672	2.069497
H	-0.572890	2.246991	3.570922
H	-1.868707	3.044513	2.683181
H	4.547252	-0.395410	0.162339
H	-2.289048	2.583505	-2.164317
H	4.479381	-3.648297	-2.427537

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	1.731623
F2	C20	1.339328
F3	C20	1.343191
F4	C20	1.336529
O5	C10	1.384319
O5	C11	1.414206
N6	C19	1.368290
N6	C9	1.400256
N6	C17	1.380208
N7	C9	1.260261
N7	C12	1.387491
N8	C19	1.296465
N8	C23	1.375643
C9	C10	1.505918
C10	H25	1.099832
C10	H24	1.099568
C11	C13	1.513021
C11	H27	1.098877
C11	H26	1.097792
C12	C15	1.392606
C12	C14	1.398520
C13	H28	1.092360
C13	H29	1.093278
C13	C18	1.520962
C14	C16	1.389064
C14	C20	1.495381
C15	C21	1.380527
C15	H30	1.081511
C16	C22	1.381177
C16	H31	1.080724
C17	C23	1.353584
C17	H32	1.074816
C18	H34	1.091962
C18	H35	1.090719
C18	H33	1.089324
C19	H36	1.077772
C21	C22	1.386008
C21	H37	1.081518
C23	H38	1.077855

Solvation input


CPCM Dielectric	-0.02729288Eh
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	-1579.96600822	Eh
Nuclear Repulsion	2215.29702347	Eh
Electronic Energy	-3795.26303170	Eh
One Electron Energy	-6572.86226448	Eh
Two Electron Energy	2777.59923278	Eh
Potential Energy	-3154.90243353	Eh
Kinetic Energy	1574.93642530	Eh
Virial Ratio	2.00319351
Dispersion correction	-0.021159315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.24900	-18.73037	0.51863
y	20.40982	-18.26683	2.14299
z	4.73313	-4.47883	0.25430
μ [Debye]			5.64144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96600822	Eh
Final Single Point Energy	-1579.98716754
CPCM Dielectric	-0.02729288	Eh
Nuclear Repulsion	2215.29702347	Eh
Dispersion correction	-0.021159315	Eh

Report data

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