triflumizole_E_CONF144_gas

Title:	triflumizole_E_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211791
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_CONF144_gas
Cl	-4.385270	2.080596	0.877412
F	-0.849283	-2.677046	-0.228747
F	-2.266093	-1.870234	-1.628874
F	-0.186552	-1.366357	-1.796401
O	1.055461	1.303312	-1.145528
N	2.951977	-1.344098	0.537786
N	0.834915	-0.656825	0.953243
N	4.117249	-2.920794	1.554726
C	1.863559	-0.515733	0.246041
C	2.095988	0.424612	-0.923846
C	1.200685	2.572912	-0.544538
C	-0.371841	0.012400	0.854308
C	0.028233	3.440783	-0.946156
C	-1.393937	-0.405803	-0.007490
C	-0.646711	1.033826	1.762061
C	-2.623098	0.237017	0.004704
C	4.188765	-1.388572	-0.080488
C	-0.066566	3.678128	-2.446575
C	2.982224	-2.303630	1.518563
C	-1.175747	-1.579218	-0.915528
C	-1.870224	1.675786	1.772305
C	-2.854008	1.282014	0.881411
C	4.879055	-2.361967	0.562648
H	2.230575	-0.192780	-1.818552
H	3.047088	0.951246	-0.760236
H	2.143641	3.035557	-0.872005
H	1.246118	2.487391	0.549236
H	-0.894640	2.989187	-0.575112
H	0.133680	4.394933	-0.423288
H	0.116215	1.316854	2.474962
H	-3.412000	-0.074135	-0.664600
H	4.465956	-0.755117	-0.904022
H	0.837996	4.151851	-2.832633
H	-0.213052	2.746224	-2.990163
H	-0.905059	4.332893	-2.682225
H	2.131080	-2.484471	2.153760
H	-2.058783	2.474138	2.476831
H	5.885446	-2.695087	0.366736

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	1.726995
F2	C20	1.335467
F3	C20	1.335068
F4	C20	1.341549
O5	C11	1.412148
O5	C10	1.379838
N6	C9	1.398555
N6	C17	1.383432
N6	C19	1.372421
N7	C12	1.383441
N7	C9	1.256244
N8	C23	1.369983
N8	C19	1.292471
C9	C10	1.518851
C10	H25	1.099410
C10	H24	1.095347
C11	C13	1.512991
C11	H26	1.100200
C11	H27	1.098053
C12	C14	1.400810
C12	C15	1.393872
C13	C18	1.522030
C13	H29	1.093120
C13	H28	1.092386
C14	C20	1.499681
C14	C16	1.387156
C15	C21	1.381739
C15	H30	1.081845
C16	C22	1.383457
C16	H31	1.080347
C17	C23	1.355589
C17	H32	1.075318
C18	H33	1.091644
C18	H35	1.089642
C18	H34	1.088757
C19	H36	1.077323
C21	C22	1.384406
C21	H37	1.081331
C23	H38	1.078041

Total SCF energy

	Value	Units
Total Energy	-1579.95281944	Eh
Nuclear Repulsion	2209.21759021	Eh
Electronic Energy	-3789.17040966	Eh
One Electron Energy	-6560.35954175	Eh
Two Electron Energy	2771.18913209	Eh
Potential Energy	-3154.90308124	Eh
Kinetic Energy	1574.95026179	Eh
Virial Ratio	2.00317633
Dispersion correction	-0.020927018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.87031	-22.17501	0.69531
y	23.78550	-22.00000	1.78550
z	-3.90138	3.50917	-0.39221
μ [Debye]			4.97133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95281944	Eh
Final Single Point Energy	-1579.97374646
Nuclear Repulsion	2209.21759021	Eh
Dispersion correction	-0.020927018	Eh

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