triflumizole_E_CONF79_water

Title:	triflumizole_E_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432753
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_CONF79_water
Cl	-4.457047	2.087586	-0.435064
F	-2.227073	-1.970085	1.811437
F	-1.061347	-2.776729	0.200799
F	-0.112332	-1.621382	1.745562
O	1.459458	1.942782	0.296130
N	2.923625	-1.162211	-0.991770
N	0.725618	-0.688894	-0.786086
N	4.923784	-1.985160	-1.441042
C	1.902667	-0.242758	-0.705378
C	2.391243	1.150461	-0.361465
C	1.380338	1.715004	1.694793
C	-0.449984	0.028582	-0.664167
C	0.624336	2.850983	2.347820
C	-1.454468	-0.457239	0.182441
C	-0.735601	1.127424	-1.473940
C	-2.685540	0.181204	0.257006
C	2.744967	-2.503274	-1.266919
C	-0.823880	2.975418	1.902019
C	4.263135	-0.916132	-1.118254
C	-1.211683	-1.700216	0.983554
C	-1.964278	1.753835	-1.417368
C	-2.927994	1.284634	-0.538710
C	3.982137	-2.983755	-1.534367
H	2.664317	1.645895	-1.298520
H	3.308680	1.063102	0.230876
H	2.391398	1.652852	2.116667
H	0.884991	0.759819	1.906168
H	0.662927	2.679083	3.426185
H	1.158366	3.787937	2.169259
H	0.009361	1.486145	-2.171129
H	-3.458370	-0.176242	0.922130
H	1.778926	-2.973804	-1.231647
H	-1.327209	3.777992	2.441695
H	-0.907010	3.193259	0.838300
H	-1.376540	2.054595	2.093227
H	4.701669	0.057127	-0.974014
H	-2.162252	2.607149	-2.051117
H	4.253448	-3.996595	-1.783958

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	1.730167
F2	C20	1.337623
F3	C20	1.339472
F4	C20	1.339942
O5	C11	1.419296
O5	C10	1.388678
N6	C19	1.367787
N6	C9	1.403485
N6	C17	1.380607
N7	C9	1.261347
N7	C12	1.382634
N8	C23	1.375718
N8	C19	1.297486
C9	C10	1.515929
C10	H24	1.094576
C10	H25	1.095532
C11	H26	1.097307
C11	H27	1.096552
C11	C13	1.512756
C12	C15	1.394548
C12	C14	1.400627
C13	H28	1.092662
C13	C18	1.520379
C13	H29	1.093140
C14	C16	1.388779
C14	C20	1.498572
C15	C21	1.380304
C15	H30	1.081537
C16	C22	1.381849
C16	H31	1.080474
C17	H32	1.075118
C17	C23	1.353876
C18	H34	1.088974
C18	H33	1.090282
C18	H35	1.090829
C19	H36	1.077196
C21	C22	1.385979
C21	H37	1.081192
C23	H38	1.077845

Solvation input


CPCM Dielectric	-0.02905616Eh
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	-1579.96589852	Eh
Nuclear Repulsion	2205.39564828	Eh
Electronic Energy	-3785.36154680	Eh
One Electron Energy	-6552.77721709	Eh
Two Electron Energy	2767.41567029	Eh
Potential Energy	-3154.89240501	Eh
Kinetic Energy	1574.92650650	Eh
Virial Ratio	2.00319976
Dispersion correction	-0.021760082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.18080	-20.76794	0.41285
y	19.65377	-17.86390	1.78986
z	3.26290	-3.13386	0.12904
μ [Debye]			4.68044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96589852	Eh
Final Single Point Energy	-1579.9876586
CPCM Dielectric	-0.02905616	Eh
Nuclear Repulsion	2205.39564828	Eh
Dispersion correction	-0.021760082	Eh

Report data

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