triflumizole_E_CONF219_water

Title:	triflumizole_E_CONF219_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211427
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_CONF219_water
Cl	-5.038966	1.530554	0.494502
F	-0.307992	-1.390330	-1.894151
F	-1.091969	-2.907551	-0.586326
F	-2.348796	-2.030444	-2.089026
O	2.198708	1.867378	0.315602
N	2.598939	-0.972024	0.668830
N	0.338963	-0.856518	0.894426
N	4.004202	-2.461690	1.492800
C	1.385816	-0.332650	0.415531
C	1.458113	0.921748	-0.413768
C	1.999620	3.202547	-0.119910
C	-0.909370	-0.260624	0.749504
C	2.473943	3.481921	-1.534625
C	-1.813842	-0.696647	-0.224974
C	-1.307095	0.735370	1.637365
C	-3.084072	-0.142105	-0.303401
C	3.853840	-0.635074	0.196847
C	3.936015	3.137179	-1.770472
C	2.764757	-2.086609	1.447222
C	-1.395886	-1.756900	-1.195885
C	-2.572167	1.289115	1.564497
C	-3.453030	0.844630	0.592979
C	4.694241	-1.561024	0.713458
H	0.442978	1.278268	-0.616430
H	1.912434	0.686914	-1.385174
H	2.556728	3.821286	0.586072
H	0.939338	3.470296	-0.023700
H	1.843501	2.963182	-2.262624
H	2.311306	4.548144	-1.711536
H	-0.618752	1.071217	2.401161
H	-3.786142	-0.467908	-1.057603
H	4.042931	0.206023	-0.445472
H	4.120007	2.063289	-1.714792
H	4.258496	3.463626	-2.759159
H	4.583044	3.620629	-1.036389
H	1.939591	-2.566111	1.945753
H	-2.862895	2.061566	2.262963
H	5.759930	-1.632007	0.569647

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	1.730717
F2	C20	1.343675
F3	C20	1.337133
F4	C20	1.334378
O5	C11	1.418444
O5	C10	1.405232
N6	C9	1.394499
N6	C17	1.382418
N6	C19	1.369558
N7	C12	1.390837
N7	C9	1.264784
N8	C23	1.376491
N8	C19	1.295757
C9	C10	1.505483
C10	H25	1.097809
C10	H24	1.094841
C11	C13	1.518042
C11	H27	1.097790
C11	H26	1.091613
C12	C14	1.399212
C12	C15	1.392295
C13	C18	1.520567
C13	H28	1.093860
C13	H29	1.092968
C14	C20	1.497161
C14	C16	1.388219
C15	C21	1.382878
C15	H30	1.081662
C16	C22	1.383211
C16	H31	1.080681
C17	C23	1.352976
C17	H32	1.075069
C18	H35	1.091443
C18	H33	1.090960
C18	H34	1.089983
C19	H36	1.076733
C21	C22	1.384678
C21	H37	1.081230
C23	H38	1.077689

Solvation input


CPCM Dielectric	-0.02696362Eh
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	-1579.96650517	Eh
Nuclear Repulsion	2144.86484742	Eh
Electronic Energy	-3724.83135260	Eh
One Electron Energy	-6431.35848631	Eh
Two Electron Energy	2706.52713371	Eh
Potential Energy	-3154.88885396	Eh
Kinetic Energy	1574.92234879	Eh
Virial Ratio	2.00320280
Dispersion correction	-0.019038232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.86074	-36.16639	-0.30565
y	26.81312	-23.90659	2.90653
z	-1.16842	0.26325	-0.90517
μ [Debye]			7.77668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96650517	Eh
Final Single Point Energy	-1579.9855434
CPCM Dielectric	-0.02696362	Eh
Nuclear Repulsion	2144.86484742	Eh
Dispersion correction	-0.019038232	Eh

Report data

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