triflumizole_E_CONF322_water

Title:	triflumizole_E_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211391
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_CONF322_water
Cl	-5.285044	1.175224	0.678206
F	-0.190523	-0.727760	-1.983132
F	-0.991462	-2.590305	-1.263744
F	-2.163598	-1.347797	-2.562879
O	2.275800	1.448629	-0.322172
N	2.447967	-1.057043	0.887424
N	0.181398	-1.021441	0.856216
N	4.579589	-1.515353	1.225222
C	1.249100	-0.345496	0.817135
C	1.368337	1.149435	0.701628
C	2.558270	2.834159	-0.403240
C	-1.076467	-0.435133	0.789769
C	3.633311	3.069056	-1.441550
C	-1.873878	-0.607117	-0.347517
C	-1.604218	0.246701	1.882464
C	-3.166679	-0.105600	-0.382199
C	2.585800	-2.421622	0.726528
C	3.935842	4.552741	-1.587270
C	3.691441	-0.571342	1.186147
C	-1.308350	-1.319672	-1.537394
C	-2.893618	0.747450	1.853432
C	-3.667963	0.564016	0.720699
C	3.899382	-2.675457	0.930316
H	1.695235	1.551366	1.672140
H	0.380256	1.578604	0.503581
H	2.892559	3.208513	0.574116
H	1.647882	3.390485	-0.663977
H	4.540216	2.531553	-1.153541
H	3.310800	2.661546	-2.402938
H	-1.001759	0.374655	2.772080
H	-3.787082	-0.230086	-1.258364
H	1.757472	-3.057820	0.470376
H	3.056593	5.108260	-1.917344
H	4.266557	4.988122	-0.642770
H	4.724773	4.721924	-2.319613
H	3.886593	0.467690	1.390448
H	-3.284374	1.275171	2.712386
H	4.399844	-3.628677	0.878002

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	1.729258
F2	C20	1.341111
F3	C20	1.337838
F4	C20	1.335612
O5	C11	1.416353
O5	C10	1.400419
N6	C9	1.395895
N6	C17	1.380928
N6	C19	1.367980
N7	C12	1.389387
N7	C9	1.264285
N8	C23	1.376769
N8	C19	1.296723
C9	C10	1.504120
C10	H24	1.100138
C10	H25	1.095314
C11	C13	1.512937
C11	H26	1.098688
C11	H27	1.098312
C12	C14	1.399594
C12	C15	1.391906
C13	C18	1.521210
C13	H29	1.092861
C13	H28	1.092857
C14	C20	1.497786
C14	C16	1.387104
C15	C21	1.383526
C15	H30	1.082010
C16	C22	1.384216
C16	H31	1.080769
C17	C23	1.353314
C17	H32	1.075402
C18	H34	1.091334
C18	H33	1.091159
C18	H35	1.089661
C19	H36	1.076759
C21	C22	1.384320
C21	H37	1.081195
C23	H38	1.077881

Solvation input


CPCM Dielectric	-0.02985125Eh
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	-1579.96901120	Eh
Nuclear Repulsion	2120.76645795	Eh
Electronic Energy	-3700.73546915	Eh
One Electron Energy	-6383.58139232	Eh
Two Electron Energy	2682.84592317	Eh
Potential Energy	-3154.89342918	Eh
Kinetic Energy	1574.92441798	Eh
Virial Ratio	2.00320307
Dispersion correction	-0.017615797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.89847	-37.66540	-0.76694
y	25.93768	-23.68192	2.25576
z	5.12805	-4.00739	1.12066
μ [Debye]			6.69247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9690112	Eh
Final Single Point Energy	-1579.986627
CPCM Dielectric	-0.02985125	Eh
Nuclear Repulsion	2120.76645795	Eh
Dispersion correction	-0.017615797	Eh

Report data

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