triflumizole_E_CONF50_gas

Title:	triflumizole_E_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211686
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_CONF50_gas
Cl	-4.431336	2.116432	-0.280335
F	-1.908266	-1.736838	2.012798
F	-0.761532	-2.662313	0.449949
F	0.156936	-1.211310	1.743777
O	1.208002	1.463419	0.341111
N	2.792382	-1.437837	-1.123407
N	0.626968	-0.774936	-1.181844
N	4.772174	-2.408223	-1.278079
C	1.780766	-0.553788	-0.738594
C	2.230728	0.548984	0.195089
C	1.285682	2.270560	1.492146
C	-0.531565	-0.063453	-0.916403
C	0.038036	3.125034	1.571285
C	-1.375478	-0.411844	0.143134
C	-0.943979	0.933521	-1.797323
C	-2.573827	0.263446	0.334510
C	2.627595	-2.544844	-1.929921
C	0.049878	4.019239	2.802286
C	4.118175	-1.420202	-0.764446
C	-0.977551	-1.508211	1.082964
C	-2.133349	1.606374	-1.606142
C	-2.943813	1.274151	-0.532031
C	3.853813	-3.116464	-2.010730
H	3.139141	1.018411	-0.211110
H	2.517958	0.081454	1.149727
H	2.181076	2.908689	1.460347
H	1.370800	1.643504	2.391659
H	-0.040686	3.732347	0.666768
H	-0.839062	2.473720	1.585299
H	-0.309299	1.185945	-2.635534
H	-3.225247	0.006304	1.157216
H	1.670688	-2.801658	-2.346193
H	0.105936	3.435228	3.722228
H	0.899148	4.704370	2.794315
H	-0.855055	4.622777	2.854915
H	4.545320	-0.664548	-0.124427
H	-2.430357	2.388606	-2.291028
H	4.133753	-4.004646	-2.553367

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	1.727864
F2	C20	1.335325
F3	C20	1.333913
F4	C20	1.346063
O5	C11	1.407975
O5	C10	1.379667
N6	C9	1.397494
N6	C17	1.379523
N6	C19	1.373642
N7	C12	1.385231
N7	C9	1.255638
N8	C23	1.371776
N8	C19	1.291402
C9	C10	1.513386
C10	H25	1.101099
C10	H24	1.100261
C11	C13	1.514269
C11	H26	1.099977
C11	H27	1.099804
C12	C14	1.398637
C12	C15	1.392861
C13	C18	1.521547
C13	H29	1.092569
C13	H28	1.092327
C14	C20	1.497881
C14	C16	1.388770
C15	C21	1.379812
C15	H30	1.081265
C16	C22	1.381777
C16	H31	1.080424
C17	C23	1.355319
C17	H32	1.074666
C18	H34	1.091205
C18	H33	1.091102
C18	H35	1.089005
C19	H36	1.078467
C21	C22	1.385979
C21	H37	1.081281
C23	H38	1.077817

Total SCF energy

	Value	Units
Total Energy	-1579.95407297	Eh
Nuclear Repulsion	2196.79846536	Eh
Electronic Energy	-3776.75253834	Eh
One Electron Energy	-6535.63438648	Eh
Two Electron Energy	2758.88184814	Eh
Potential Energy	-3154.91063850	Eh
Kinetic Energy	1574.95656553	Eh
Virial Ratio	2.00317311
Dispersion correction	-0.020144773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.51463	-20.31988	0.19475
y	21.76951	-20.37717	1.39234
z	3.59053	-3.41741	0.17312
μ [Debye]			3.60048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95407297	Eh
Final Single Point Energy	-1579.97421775
Nuclear Repulsion	2196.79846536	Eh
Dispersion correction	-0.020144773	Eh

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