triflumizole_E_CONF363_gas

Title:	triflumizole_E_CONF363_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211701
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_CONF363_gas
Cl	-5.334725	0.963724	0.745324
F	-0.085269	-0.293714	-1.919905
F	-0.712431	-2.293459	-1.429878
F	-1.982016	-1.029239	-2.615305
O	2.084023	1.519571	-0.464686
N	2.494638	-0.896192	0.940465
N	0.227224	-0.984365	0.944334
N	3.929321	-2.564996	1.128560
C	1.259265	-0.265939	0.839478
C	1.281693	1.229586	0.633913
C	2.136961	2.893180	-0.772570
C	-1.061854	-0.478139	0.866425
C	3.088949	3.104380	-1.930830
C	-1.793520	-0.520643	-0.326465
C	-1.685610	0.004250	2.014808
C	-3.107024	-0.074874	-0.356782
C	3.748439	-0.328085	1.078671
C	4.518013	2.676193	-1.627956
C	2.684171	-2.257157	0.980803
C	-1.143431	-1.040571	-1.575487
C	-2.994027	0.450004	1.984951
C	-3.701125	0.409983	0.795301
C	4.603706	-1.371778	1.196025
H	1.655892	1.708749	1.554305
H	0.252604	1.583167	0.496086
H	2.477292	3.468811	0.102724
H	1.134987	3.264598	-1.029890
H	2.712748	2.570398	-2.806631
H	3.063662	4.167125	-2.184774
H	-1.134722	0.011728	2.946024
H	-3.675189	-0.100344	-1.275377
H	3.921160	0.731930	1.068868
H	4.586220	1.604591	-1.444674
H	5.178645	2.908728	-2.462688
H	4.908856	3.193947	-0.749400
H	1.858052	-2.942575	0.887253
H	-3.461345	0.823757	2.885538
H	5.673656	-1.334817	1.322385

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	1.725623
F2	C20	1.340196
F3	C20	1.332926
F4	C20	1.335880
O5	C11	1.408686
O5	C10	1.390951
N6	C9	1.390526
N6	C17	1.383425
N6	C19	1.374691
N7	C12	1.387104
N7	C9	1.261840
N8	C23	1.372267
N8	C19	1.291122
C9	C10	1.509753
C10	H24	1.103061
C10	H25	1.096832
C11	C13	1.514085
C11	H26	1.101506
C11	H27	1.099144
C12	C14	1.400046
C12	C15	1.393038
C13	C18	1.522268
C13	H29	1.092957
C13	H28	1.092562
C14	C20	1.500999
C14	C16	1.387416
C15	C21	1.382586
C15	H30	1.081987
C16	C22	1.383957
C16	H31	1.080406
C17	C23	1.354455
C17	H32	1.074039
C18	H35	1.092103
C18	H34	1.089626
C18	H33	1.089300
C19	H36	1.077507
C21	C22	1.384506
C21	H37	1.081265
C23	H38	1.078019

Total SCF energy

	Value	Units
Total Energy	-1579.95524547	Eh
Nuclear Repulsion	2150.42786938	Eh
Electronic Energy	-3730.38311485	Eh
One Electron Energy	-6442.73062895	Eh
Two Electron Energy	2712.34751410	Eh
Potential Energy	-3154.90582745	Eh
Kinetic Energy	1574.95058198	Eh
Virial Ratio	2.00317766
Dispersion correction	-0.018684713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.92101	-37.06904	-0.14803
y	22.30225	-20.17212	2.13012
z	4.09585	-3.48653	0.60931
μ [Debye]			5.64405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95524547	Eh
Final Single Point Energy	-1579.97393018
Nuclear Repulsion	2150.42786938	Eh
Dispersion correction	-0.018684713	Eh

Report data

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