triflumizole_E_CONF98_gas

Title:	triflumizole_E_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432928
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF98_gas
Cl	-4.999363	1.661968	0.321805
F	-1.069596	-2.925168	0.620362
F	-2.648286	-2.770702	-0.828015
F	-0.651726	-2.173877	-1.352507
O	2.241032	1.309483	-1.602760
N	2.643747	-0.881769	0.294580
N	0.468449	-0.493418	0.806616
N	4.160216	-1.943601	1.501033
C	1.399241	-0.353925	-0.035031
C	1.284345	0.319179	-1.391767
C	2.099066	2.439877	-0.771276
C	-0.809039	0.015966	0.629397
C	3.148492	3.464614	-1.146024
C	-1.845006	-0.766308	0.104488
C	-1.105565	1.304114	1.070492
C	-3.131509	-0.253900	0.012052
C	3.800151	-0.923142	-0.466754
C	3.042146	4.713562	-0.282896
C	2.940101	-1.523547	1.474825
C	-1.556646	-2.164127	-0.357800
C	-2.385839	1.816338	0.975375
C	-3.396660	1.033703	0.443049
C	4.707384	-1.577472	0.296730
H	0.265685	0.709801	-1.499244
H	1.422906	-0.437457	-2.168464
H	2.216044	2.166282	0.288292
H	1.092069	2.869315	-0.880835
H	4.139340	3.017980	-1.035908
H	3.035572	3.726470	-2.200502
H	-0.315547	1.903234	1.503637
H	-3.933658	-0.851545	-0.396133
H	3.881874	-0.479314	-1.441193
H	2.070841	5.198093	-0.394736
H	3.177127	4.483094	0.775004
H	3.802739	5.443581	-0.555903
H	2.202296	-1.643075	2.250824
H	-2.596580	2.819831	1.318437
H	5.731351	-1.806784	0.049846

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	1.725710
F2	C20	1.331616
F3	C20	1.334434
F4	C20	1.344774
O5	C11	1.410429
O5	C10	1.393008
N6	C19	1.375748
N6	C17	1.385139
N6	C9	1.391423
N7	C12	1.386670
N7	C9	1.262617
N8	C23	1.372512
N8	C19	1.290664
C9	C10	1.518882
C10	H25	1.093140
C10	H24	1.096269
C11	H26	1.100556
C11	C13	1.513875
C11	H27	1.100210
C12	C15	1.393491
C12	C14	1.400253
C13	H28	1.092423
C13	H29	1.092357
C13	C18	1.521897
C14	C16	1.387875
C14	C20	1.500253
C15	H30	1.081983
C15	C21	1.382216
C16	H31	1.080388
C16	C22	1.383468
C17	H32	1.073868
C17	C23	1.354300
C18	H35	1.089019
C18	H34	1.091095
C18	H33	1.091197
C19	H36	1.077412
C21	C22	1.384792
C21	H37	1.081250
C23	H38	1.077982

Total SCF energy

	Value	Units
Total Energy	-1579.95725650	Eh
Nuclear Repulsion	2144.04147082	Eh
Electronic Energy	-3723.99872732	Eh
One Electron Energy	-6429.54805649	Eh
Two Electron Energy	2705.54932917	Eh
Potential Energy	-3154.90495932	Eh
Kinetic Energy	1574.94770281	Eh
Virial Ratio	2.00318077
Dispersion correction	-0.019186856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.34000	-35.48866	-0.14866
y	30.45187	-28.73846	1.71341
z	-2.96183	2.27021	-0.69162
μ [Debye]			4.71175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9572565	Eh
Final Single Point Energy	-1579.97644336
Nuclear Repulsion	2144.04147082	Eh
Dispersion correction	-0.019186856	Eh

Report data

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