triflumizole_E_CONF216_water

Title:	triflumizole_E_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211428
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_CONF216_water
Cl	-5.179952	1.471284	-0.151436
F	-2.473708	-2.572552	1.552284
F	-1.132991	-3.016558	-0.063638
F	-0.451183	-1.852897	1.611292
O	2.079263	1.824591	0.439047
N	2.522140	-0.778343	-0.671053
N	0.268514	-0.639920	-0.952678
N	3.998033	-1.946616	-1.823861
C	1.282396	-0.249983	-0.305241
C	1.297751	0.731365	0.834839
C	2.286114	2.759113	1.485049
C	-0.999852	-0.122598	-0.704111
C	3.280915	3.802884	1.028787
C	-1.918419	-0.803123	0.102390
C	-1.399697	1.053035	-1.333159
C	-3.204456	-0.308767	0.273389
C	3.744598	-0.588218	-0.053832
C	4.655028	3.232919	0.708624
C	2.749267	-1.610409	-1.733390
C	-1.499476	-2.061404	0.797212
C	-2.679966	1.548675	-1.166443
C	-3.575014	0.861737	-0.363527
C	4.629113	-1.314800	-0.775883
H	1.703931	0.238022	1.729138
H	0.273576	1.031317	1.079322
H	2.664204	2.244932	2.379269
H	1.334718	3.230154	1.762117
H	2.879692	4.338687	0.164425
H	3.363666	4.538608	1.832093
H	-0.700555	1.580849	-1.967559
H	-3.918249	-0.824756	0.899673
H	3.884141	0.019926	0.821432
H	5.353171	4.026403	0.440922
H	5.072776	2.704849	1.568203
H	4.622786	2.532372	-0.126148
H	1.961030	-1.922481	-2.397401
H	-2.969529	2.465586	-1.660846
H	5.687592	-1.419546	-0.601924

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	1.729843
F2	C20	1.334367
F3	C20	1.337046
F4	C20	1.343547
O5	C11	1.417829
O5	C10	1.400912
N6	C9	1.396405
N6	C17	1.382575
N6	C19	1.368386
N7	C12	1.392178
N7	C9	1.264588
N8	C23	1.376848
N8	C19	1.296394
C9	C10	1.504348
C10	H24	1.099154
C10	H25	1.094841
C11	C13	1.512370
C11	H26	1.098619
C11	H27	1.097178
C12	C14	1.399044
C12	C15	1.392009
C13	C18	1.521693
C13	H28	1.093246
C13	H29	1.092446
C14	C20	1.497185
C14	C16	1.388351
C15	C21	1.382947
C15	H30	1.081596
C16	C22	1.383132
C16	H31	1.080730
C17	C23	1.353383
C17	H32	1.074895
C18	H34	1.091901
C18	H33	1.090268
C18	H35	1.090252
C19	H36	1.076855
C21	C22	1.384799
C21	H37	1.081206
C23	H38	1.077781

Solvation input


CPCM Dielectric	-0.02668753Eh
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	-1579.96848413	Eh
Nuclear Repulsion	2133.14878307	Eh
Electronic Energy	-3713.11726720	Eh
One Electron Energy	-6408.08053263	Eh
Two Electron Energy	2694.96326543	Eh
Potential Energy	-3154.88839716	Eh
Kinetic Energy	1574.91991303	Eh
Virial Ratio	2.00320560
Dispersion correction	-0.018652416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.97838	-40.14634	-0.16796
y	28.15091	-25.70642	2.44449
z	2.76683	-1.11766	1.64917
μ [Debye]			7.50736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96848413	Eh
Final Single Point Energy	-1579.98713655
CPCM Dielectric	-0.02668753	Eh
Nuclear Repulsion	2133.14878307	Eh
Dispersion correction	-0.018652416	Eh

Report data

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