triflumizole_E_CONF46_gas

Title:	triflumizole_E_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432944
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_CONF46_gas
Cl	-5.354518	1.250001	-0.483292
F	-0.929416	-2.771012	0.222365
F	-0.319142	-1.319400	1.690891
F	-2.280134	-2.190755	1.786813
O	2.260108	2.015418	0.575020
N	2.526519	-0.308955	-1.056773
N	0.267480	-0.444241	-0.992317
N	4.678567	-0.559427	-1.489144
C	1.287658	0.284312	-0.833238
C	1.301989	1.740242	-0.392308
C	1.991133	1.432027	1.836042
C	-1.033388	0.000783	-0.843992
C	3.118303	1.769660	2.787778
C	-1.884271	-0.626888	0.076054
C	-1.563169	0.994384	-1.666001
C	-3.208081	-0.232247	0.187973
C	2.737113	-1.662132	-1.244847
C	4.460425	1.180303	2.377029
C	3.751353	0.297787	-1.221392
C	-1.351595	-1.731507	0.942755
C	-2.886824	1.381667	-1.563498
C	-3.703923	0.770983	-0.628514
C	4.061343	-1.786297	-1.498427
H	0.291949	2.001359	-0.052059
H	1.520366	2.376467	-1.255889
H	1.897821	0.340857	1.751145
H	1.034195	1.807826	2.223938
H	3.193659	2.855311	2.889317
H	2.833868	1.389838	3.772327
H	-0.930447	1.450985	-2.416329
H	-3.864901	-0.702907	0.905045
H	1.934201	-2.372978	-1.170256
H	4.399032	0.097120	2.260429
H	4.812745	1.591226	1.432416
H	5.221769	1.387415	3.128679
H	3.895855	1.360994	-1.131926
H	-3.279188	2.153517	-2.210961
H	4.615122	-2.691510	-1.687851

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	1.724822
F2	C20	1.333329
F3	C20	1.339962
F4	C20	1.336236
O5	C11	1.415228
O5	C10	1.389042
N6	C19	1.376755
N6	C17	1.382320
N6	C9	1.391657
N7	C9	1.263669
N7	C12	1.382861
N8	C19	1.290826
N8	C23	1.373412
C9	C10	1.521301
C10	H25	1.094643
C10	H24	1.097330
C11	C13	1.513377
C11	H26	1.098438
C11	H27	1.098826
C12	C14	1.401591
C12	C15	1.394134
C13	C18	1.522284
C13	H28	1.092990
C13	H29	1.092934
C14	C16	1.385908
C14	C20	1.501698
C15	H30	1.082503
C15	C21	1.382952
C16	H31	1.080336
C16	C22	1.385273
C17	C23	1.353996
C17	H32	1.074957
C18	H34	1.088706
C18	H35	1.089733
C18	H33	1.091169
C19	H36	1.076705
C21	C22	1.383756
C21	H37	1.081162
C23	H38	1.077944

Total SCF energy

	Value	Units
Total Energy	-1579.95719422	Eh
Nuclear Repulsion	2159.91068014	Eh
Electronic Energy	-3739.86787436	Eh
One Electron Energy	-6461.54702006	Eh
Two Electron Energy	2721.67914569	Eh
Potential Energy	-3154.90676671	Eh
Kinetic Energy	1574.94957249	Eh
Virial Ratio	2.00317954
Dispersion correction	-0.019902266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.49543	-37.17487	-0.67944
y	16.46721	-15.43012	1.03709
z	5.09488	-5.03402	0.06087
μ [Debye]			3.15520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95719422	Eh
Final Single Point Energy	-1579.97709649
Nuclear Repulsion	2159.91068014	Eh
Dispersion correction	-0.019902266	Eh

Report data

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