triflumizole_E_CONF49_gas

Title:	triflumizole_E_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211687
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_CONF49_gas
Cl	-4.447440	2.055892	-0.428483
F	-0.732216	-2.686470	0.324273
F	0.091754	-1.263912	1.710201
F	-1.973960	-1.834829	1.855927
O	1.171696	1.473788	0.441349
N	2.868540	-1.356704	-1.035331
N	0.697886	-0.723966	-1.174714
N	4.868170	-2.293926	-1.126253
C	1.825729	-0.501183	-0.669833
C	2.212274	0.575761	0.320867
C	1.159334	2.223603	1.633116
C	-0.483574	-0.039288	-0.942342
C	-0.100797	3.062605	1.665537
C	-1.372865	-0.437622	0.061025
C	-0.869151	0.981466	-1.808194
C	-2.590882	0.211722	0.215001
C	2.760333	-2.436118	-1.887542
C	-0.181922	3.900684	2.933005
C	4.174781	-1.334032	-0.610910
C	-1.002258	-1.558463	0.982908
C	-2.077901	1.628525	-1.653950
C	-2.934997	1.246097	-0.633994
C	3.997675	-2.987707	-1.927917
H	3.134348	1.068217	-0.021938
H	2.455230	0.080564	1.273713
H	2.046964	2.870144	1.695344
H	1.188407	1.553403	2.504493
H	-0.125382	3.709776	0.785896
H	-0.969230	2.403863	1.591570
H	-0.198135	1.273148	-2.604282
H	-3.277581	-0.084166	0.994887
H	1.828920	-2.690655	-2.359330
H	-0.183082	3.276469	3.827914
H	0.659301	4.591029	3.013287
H	-1.094252	4.495072	2.949912
H	4.558492	-0.596220	0.075742
H	-2.354045	2.429655	-2.325593
H	4.317396	-3.851775	-2.487258

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	1.727856
F2	C20	1.333838
F3	C20	1.346320
F4	C20	1.335195
O5	C11	1.408078
O5	C10	1.379772
N6	C9	1.397483
N6	C17	1.379531
N6	C19	1.373649
N7	C12	1.385146
N7	C9	1.255614
N8	C23	1.371772
N8	C19	1.291419
C9	C10	1.513510
C10	H25	1.100983
C10	H24	1.100113
C11	C13	1.514234
C11	H26	1.099898
C11	H27	1.099687
C12	C14	1.398661
C12	C15	1.392949
C13	C18	1.521655
C13	H29	1.092515
C13	H28	1.092338
C14	C20	1.497833
C14	C16	1.388856
C15	C21	1.379693
C15	H30	1.081248
C16	C22	1.381716
C16	H31	1.080429
C17	C23	1.355321
C17	H32	1.074664
C18	H34	1.091182
C18	H33	1.091104
C18	H35	1.089004
C19	H36	1.078467
C21	C22	1.386065
C21	H37	1.081281
C23	H38	1.077821

Total SCF energy

	Value	Units
Total Energy	-1579.95400558	Eh
Nuclear Repulsion	2197.49659189	Eh
Electronic Energy	-3777.45059747	Eh
One Electron Energy	-6537.02461783	Eh
Two Electron Energy	2759.57402035	Eh
Potential Energy	-3154.91050070	Eh
Kinetic Energy	1574.95649512	Eh
Virial Ratio	2.00317311
Dispersion correction	-0.020198497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.82106	-19.66430	0.15676
y	21.84458	-20.46478	1.37979
z	5.31817	-5.08686	0.23131
μ [Debye]			3.57835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95400558	Eh
Final Single Point Energy	-1579.97420408
Nuclear Repulsion	2197.49659189	Eh
Dispersion correction	-0.020198497	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License