triflumizole_E_CONF125_gas

Title:	triflumizole_E_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211798
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_CONF125_gas
Cl	-4.706513	1.586809	0.939092
F	-1.908930	-1.213298	-2.352841
F	0.131759	-0.705998	-1.916912
F	-0.738876	-2.478229	-1.069078
O	0.952626	1.708448	0.147950
N	2.830727	-1.340633	0.677203
N	0.619968	-0.935541	0.965057
N	3.955864	-3.201580	1.060416
C	1.730442	-0.481875	0.594451
C	2.059947	0.888479	0.048778
C	1.197075	3.071510	-0.121565
C	-0.606756	-0.294142	0.923039
C	1.398534	3.388800	-1.595117
C	-1.448891	-0.419965	-0.186181
C	-1.078030	0.377083	2.048047
C	-2.708575	0.164154	-0.177245
C	4.147935	-1.086943	0.340926
C	0.216188	2.986948	-2.464161
C	2.790216	-2.644650	1.102481
C	-0.996073	-1.206063	-1.378744
C	-2.330614	0.956109	2.058027
C	-3.140512	0.856626	0.937701
C	4.812041	-2.242915	0.586460
H	2.414641	0.763482	-0.985424
H	2.907665	1.291909	0.625648
H	2.060405	3.423578	0.461735
H	0.317740	3.600592	0.250693
H	1.567861	4.466650	-1.670263
H	2.316619	2.924477	-1.968683
H	-0.442773	0.447521	2.920293
H	-3.359651	0.081072	-1.035393
H	4.493886	-0.141860	-0.038180
H	-0.701587	3.472264	-2.128480
H	0.379044	3.272980	-3.502791
H	0.044073	1.912562	-2.441015
H	1.868789	-3.103793	1.419980
H	-2.677830	1.484459	2.935279
H	5.862417	-2.441904	0.447155

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	1.727868
F2	C20	1.335000
F3	C20	1.345992
F4	C20	1.334335
O5	C11	1.410791
O5	C10	1.381428
N6	C9	1.398192
N6	C17	1.382924
N6	C19	1.372211
N7	C12	1.384922
N7	C9	1.255514
N8	C23	1.369931
N8	C19	1.292546
C9	C10	1.511358
C10	H25	1.101890
C10	H24	1.100457
C11	C13	1.520728
C11	H26	1.099786
C11	H27	1.091666
C12	C14	1.398353
C12	C15	1.392223
C13	C18	1.521402
C13	H29	1.094544
C13	H28	1.093654
C14	C20	1.498399
C14	C16	1.388553
C15	C21	1.379977
C15	H30	1.081354
C16	C22	1.381735
C16	H31	1.080380
C17	C23	1.355579
C17	H32	1.075447
C18	H33	1.091111
C18	H34	1.089536
C18	H35	1.088331
C19	H36	1.077333
C21	C22	1.385988
C21	H37	1.081334
C23	H38	1.078097

Total SCF energy

	Value	Units
Total Energy	-1579.95166403	Eh
Nuclear Repulsion	2199.95518073	Eh
Electronic Energy	-3779.90684476	Eh
One Electron Energy	-6542.05982376	Eh
Two Electron Energy	2762.15297900	Eh
Potential Energy	-3154.90729726	Eh
Kinetic Energy	1574.95563323	Eh
Virial Ratio	2.00317217
Dispersion correction	-0.020004541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.87082	-24.07119	0.79964
y	22.16118	-20.03582	2.12536
z	-0.71436	0.74835	0.03399
μ [Debye]			5.77258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95166403	Eh
Final Single Point Energy	-1579.97166857
Nuclear Repulsion	2199.95518073	Eh
Dispersion correction	-0.020004541	Eh

Report data

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