triflumizole_E_CONF61_gas

Title:	triflumizole_E_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211681
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_CONF61_gas
Cl	-5.301956	1.209872	-0.469838
F	-0.801731	-2.676816	0.511423
F	-0.140371	-1.041900	1.746097
F	-2.081515	-1.908304	2.054444
O	2.359106	2.025783	0.254420
N	2.552951	-0.419207	-1.211319
N	0.296157	-0.534352	-1.071240
N	4.687902	-0.715475	-1.696453
C	1.324512	0.193954	-0.983100
C	1.348787	1.673578	-0.630930
C	2.211493	1.482435	1.552076
C	-0.996619	-0.071717	-0.899510
C	3.327533	2.002589	2.432061
C	-1.791890	-0.576115	0.138256
C	-1.574523	0.813073	-1.808373
C	-3.111187	-0.171647	0.269607
C	2.745924	-1.782735	-1.331670
C	3.221284	1.451963	3.847079
C	3.777888	0.165360	-1.446148
C	-1.203461	-1.556096	1.111421
C	-2.893521	1.209922	-1.684274
C	-3.656964	0.719360	-0.639461
C	4.060010	-1.934340	-1.619840
H	0.356861	1.942706	-0.245815
H	1.503889	2.256463	-1.544335
H	2.245646	0.385194	1.523953
H	1.233296	1.761346	1.969676
H	4.288610	1.722458	1.994489
H	3.295313	3.094452	2.450723
H	-0.983616	1.175195	-2.639860
H	-3.725193	-0.547872	1.074930
H	1.939979	-2.480319	-1.192358
H	3.283426	0.362946	3.858971
H	4.025695	1.831460	4.475610
H	2.278018	1.733214	4.317712
H	3.934921	1.230120	-1.417168
H	-3.324325	1.895979	-2.400325
H	4.599299	-2.854414	-1.776601

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	1.724927
F2	C20	1.333191
F3	C20	1.340661
F4	C20	1.335785
O5	C11	1.414542
O5	C10	1.388754
N6	C9	1.391802
N6	C17	1.382364
N6	C19	1.377437
N7	C12	1.383760
N7	C9	1.263215
N8	C23	1.373226
N8	C19	1.290987
C9	C10	1.521151
C10	H24	1.097570
C10	H25	1.094587
C11	C13	1.513433
C11	H27	1.099568
C11	H26	1.098133
C12	C14	1.401368
C12	C15	1.393865
C13	C18	1.522089
C13	H28	1.092525
C13	H29	1.092498
C14	C20	1.501220
C14	C16	1.386143
C15	C21	1.382984
C15	H30	1.082439
C16	C22	1.384980
C16	H31	1.080321
C17	C23	1.353827
C17	H32	1.074978
C18	H35	1.091031
C18	H33	1.090853
C18	H34	1.089103
C19	H36	1.076668
C21	C22	1.383882
C21	H37	1.081201
C23	H38	1.077935

Total SCF energy

	Value	Units
Total Energy	-1579.95738446	Eh
Nuclear Repulsion	2152.77526442	Eh
Electronic Energy	-3732.73264888	Eh
One Electron Energy	-6447.21894982	Eh
Two Electron Energy	2714.48630094	Eh
Potential Energy	-3154.90617290	Eh
Kinetic Energy	1574.94878844	Eh
Virial Ratio	2.00318016
Dispersion correction	-0.019077822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.27064	-33.93874	-0.66809
y	16.22317	-15.22955	0.99362
z	6.31118	-6.28341	0.02777
μ [Debye]			3.04423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95738446	Eh
Final Single Point Energy	-1579.97646228
Nuclear Repulsion	2152.77526442	Eh
Dispersion correction	-0.019077822	Eh

Report data

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