triflumizole_E_CONF57_water

Title:	triflumizole_E_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211358
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_CONF57_water
Cl	-4.435704	2.097159	-0.250513
F	-1.957861	-1.751985	2.099368
F	-0.990488	-2.718125	0.444132
F	0.135883	-1.444607	1.757934
O	1.405906	2.000205	-0.151074
N	2.889593	-1.211641	-1.133971
N	0.689885	-0.731822	-0.916942
N	3.846440	-3.165928	-1.503028
C	1.868732	-0.284275	-0.878268
C	2.377173	1.116025	-0.602429
C	1.168796	1.949139	1.246338
C	-0.481386	-0.016510	-0.745922
C	0.008066	2.859263	1.581948
C	-1.377143	-0.406832	0.257652
C	-0.866567	0.992582	-1.627687
C	-2.591201	0.250951	0.415070
C	4.237646	-0.964896	-1.309655
C	-0.328553	2.803125	3.063401
C	2.723120	-2.562114	-1.265628
C	-1.045535	-1.574095	1.137925
C	-2.080656	1.633982	-1.488887
C	-2.929093	1.271051	-0.453776
C	4.799502	-2.175498	-1.539941
H	2.784705	1.507875	-1.539906
H	3.214951	1.045491	0.102684
H	2.071520	2.261912	1.787515
H	0.946664	0.926349	1.570789
H	0.251582	3.884706	1.292995
H	-0.865205	2.562042	0.996926
H	-0.206250	1.273521	-2.436666
H	-3.277046	-0.028765	1.201849
H	4.673256	0.017865	-1.273907
H	-0.626640	1.797558	3.365202
H	0.521845	3.095755	3.681115
H	-1.153663	3.473843	3.301254
H	1.760329	-3.032385	-1.158365
H	-2.354821	2.420933	-2.177704
H	5.838322	-2.390927	-1.729425

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	1.730216
F2	C20	1.337294
F3	C20	1.339098
F4	C20	1.340495
O5	C11	1.418305
O5	C10	1.388832
N6	C9	1.402693
N6	C17	1.381664
N6	C19	1.367049
N7	C12	1.383038
N7	C9	1.261536
N8	C23	1.375006
N8	C19	1.297227
C9	C10	1.515071
C10	H25	1.097284
C10	H24	1.094757
C11	C13	1.512698
C11	H26	1.098003
C11	H27	1.095769
C12	C14	1.400676
C12	C15	1.394324
C13	C18	1.520252
C13	H28	1.092853
C13	H29	1.092334
C14	C20	1.499116
C14	C16	1.389747
C15	C21	1.380098
C15	H30	1.081384
C16	C22	1.381908
C16	H31	1.080577
C17	C23	1.354353
C17	H32	1.075571
C18	H33	1.091377
C18	H34	1.091045
C18	H35	1.089607
C19	H36	1.076860
C21	C22	1.386730
C21	H37	1.081169
C23	H38	1.077711

Solvation input


CPCM Dielectric	-0.02949456Eh
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	-1579.96621698	Eh
Nuclear Repulsion	2208.90325082	Eh
Electronic Energy	-3788.86946780	Eh
One Electron Energy	-6559.78822651	Eh
Two Electron Energy	2770.91875870	Eh
Potential Energy	-3154.88828884	Eh
Kinetic Energy	1574.92207186	Eh
Virial Ratio	2.00320279
Dispersion correction	-0.021370194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.49511	-20.39479	1.10032
y	20.31529	-17.68498	2.63031
z	2.84872	-2.91021	-0.06149
μ [Debye]			7.24881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96621698	Eh
Final Single Point Energy	-1579.98758718
CPCM Dielectric	-0.02949456	Eh
Nuclear Repulsion	2208.90325082	Eh
Dispersion correction	-0.021370194	Eh

Report data

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