triflumizole_E_CONF25_gas

Title:	triflumizole_E_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211728
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_CONF25_gas
Cl	-5.320609	1.349761	-0.369474
F	-2.221181	-2.120599	1.815323
F	-0.865486	-2.668038	0.243783
F	-0.270243	-1.226496	1.728116
O	2.289739	2.055527	0.647550
N	2.546270	-0.200390	-1.142795
N	0.291760	-0.342118	-0.987759
N	4.683661	-0.420949	-1.654252
C	1.318249	0.381147	-0.843118
C	1.352682	1.819100	-0.351044
C	1.966176	1.547211	1.934265
C	-1.004636	0.102956	-0.803301
C	2.708512	0.269488	2.288549
C	-1.842514	-0.531783	0.123803
C	-1.546147	1.106005	-1.606711
C	-3.164356	-0.136954	0.258624
C	2.754400	-1.542194	-1.396974
C	4.221593	0.429594	2.315182
C	3.761988	0.418780	-1.317767
C	-1.298987	-1.641972	0.975608
C	-2.867788	1.493078	-1.481551
C	-3.672150	0.873468	-0.541285
C	4.070658	-1.648550	-1.698961
H	0.340217	2.090741	-0.029874
H	1.602371	2.476828	-1.190206
H	0.883473	1.391524	2.022291
H	2.235842	2.330578	2.648911
H	2.354961	-0.034320	3.278188
H	2.427396	-0.542258	1.614420
H	-0.924272	1.569084	-2.362155
H	-3.810745	-0.614118	0.980891
H	1.956499	-2.259473	-1.329227
H	4.524771	1.211023	3.014860
H	4.703251	-0.496551	2.627023
H	4.622062	0.687012	1.335762
H	3.906315	1.477401	-1.180353
H	-3.268654	2.271180	-2.116304
H	4.620159	-2.541970	-1.947708

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	1.724468
F2	C20	1.335907
F3	C20	1.332780
F4	C20	1.340598
O5	C11	1.420814
O5	C10	1.389663
N6	C9	1.391412
N6	C17	1.381435
N6	C19	1.375484
N7	C12	1.383025
N7	C9	1.264007
N8	C23	1.372871
N8	C19	1.291452
C9	C10	1.520208
C10	H24	1.096369
C10	H25	1.095054
C11	C13	1.519591
C11	H26	1.097375
C11	H27	1.094122
C12	C14	1.401590
C12	C15	1.394564
C13	C18	1.521761
C13	H28	1.093930
C13	H29	1.091974
C14	C20	1.501171
C14	C16	1.386122
C15	C21	1.382832
C15	H30	1.082528
C16	C22	1.385158
C16	H31	1.080358
C17	C23	1.354638
C17	H32	1.075046
C18	H33	1.091832
C18	H34	1.089488
C18	H35	1.088992
C19	H36	1.077215
C21	C22	1.383841
C21	H37	1.081225
C23	H38	1.077973

Total SCF energy

	Value	Units
Total Energy	-1579.95378327	Eh
Nuclear Repulsion	2184.55494072	Eh
Electronic Energy	-3764.50872399	Eh
One Electron Energy	-6510.80905095	Eh
Two Electron Energy	2746.30032696	Eh
Potential Energy	-3154.89941643	Eh
Kinetic Energy	1574.94563316	Eh
Virial Ratio	2.00317989
Dispersion correction	-0.021247108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.96519	-35.71907	-0.75387
y	12.32204	-11.39025	0.93180
z	3.94846	-3.88866	0.05980
μ [Debye]			3.05031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95378327	Eh
Final Single Point Energy	-1579.97503038
Nuclear Repulsion	2184.55494072	Eh
Dispersion correction	-0.021247108	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License