triflumizole_E_CONF31_water

Title:	triflumizole_E_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432789
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_CONF31_water
Cl	-4.438757	2.099026	-0.393886
F	0.002490	-1.607270	1.621373
F	-2.108867	-1.949104	1.762828
F	-1.005814	-2.742453	0.100773
O	1.409307	1.999267	0.171690
N	2.961326	-1.106217	-1.031739
N	0.755822	-0.631649	-0.920703
N	4.986513	-1.914669	-1.380785
C	1.928050	-0.199614	-0.749588
C	2.414648	1.160889	-0.291730
C	1.067018	1.807481	1.534586
C	-0.429034	0.065478	-0.768532
C	-0.126961	2.674252	1.867797
C	-1.397115	-0.424896	0.116988
C	-0.753277	1.157244	-1.572968
C	-2.627524	0.209275	0.239337
C	2.800292	-2.431265	-1.383246
C	-0.573892	2.471309	3.306554
C	4.306366	-0.860962	-1.048569
C	-1.125094	-1.674391	0.899845
C	-1.982629	1.776442	-1.471250
C	-2.907490	1.308467	-0.550134
C	4.052753	-2.903766	-1.586253
H	2.891569	1.645243	-1.149956
H	3.194536	1.013809	0.465578
H	1.922212	2.068133	2.172099
H	0.832990	0.756388	1.736287
H	0.124883	3.724273	1.699405
H	-0.949377	2.431013	1.191099
H	-0.033905	1.520125	-2.294062
H	-3.371425	-0.150381	0.935508
H	1.833740	-2.898704	-1.437938
H	-0.876962	1.438457	3.486578
H	0.222172	2.710615	4.013243
H	-1.425581	3.108342	3.543157
H	4.733081	0.102180	-0.823000
H	-2.210232	2.625434	-2.100709
H	4.339211	-3.903752	-1.868186

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	1.730369
F2	C20	1.340356
F3	C20	1.337167
F4	C20	1.339216
O5	C11	1.418249
O5	C10	1.388649
N6	C19	1.367321
N6	C9	1.403281
N6	C17	1.380305
N7	C9	1.260973
N7	C12	1.383122
N8	C19	1.297407
N8	C23	1.375659
C9	C10	1.515711
C10	H24	1.094808
C10	H25	1.096984
C11	H27	1.095559
C11	H26	1.098052
C11	C13	1.512583
C12	C15	1.394347
C12	C14	1.400640
C13	H28	1.092852
C13	H29	1.092453
C13	C18	1.520183
C14	C16	1.389622
C14	C20	1.499366
C15	C21	1.380239
C15	H30	1.081275
C16	C22	1.381980
C16	H31	1.080461
C17	C23	1.353930
C17	H32	1.075041
C18	H35	1.089572
C18	H33	1.091349
C18	H34	1.091052
C19	H36	1.077316
C21	C22	1.386659
C21	H37	1.081115
C23	H38	1.077737

Solvation input


CPCM Dielectric	-0.02863847Eh
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	-1579.96672138	Eh
Nuclear Repulsion	2207.55166543	Eh
Electronic Energy	-3787.51838680	Eh
One Electron Energy	-6556.98181167	Eh
Two Electron Energy	2769.46342487	Eh
Potential Energy	-3154.88814339	Eh
Kinetic Energy	1574.92142201	Eh
Virial Ratio	2.00320352
Dispersion correction	-0.021329045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.58468	-19.33663	0.24805
y	18.17293	-16.43896	1.73397
z	6.24857	-6.07165	0.17692
μ [Debye]			4.47491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96672138	Eh
Final Single Point Energy	-1579.98805042
CPCM Dielectric	-0.02863847	Eh
Nuclear Repulsion	2207.55166543	Eh
Dispersion correction	-0.021329045	Eh

Report data

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