triflumizole_E_CONF237_gas

Title:	triflumizole_E_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211733
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_CONF237_gas
Cl	-4.595417	1.923912	0.698916
F	-2.703101	-2.435560	-1.299426
F	-0.624422	-1.983784	-1.612458
F	-1.240676	-3.079274	0.135831
O	2.319198	1.648275	-0.126088
N	2.758246	-1.284783	0.358847
N	0.561096	-0.931384	0.820750
N	4.079741	-2.927911	1.011192
C	1.585374	-0.559765	0.184325
C	1.652558	0.603173	-0.776233
C	2.324773	2.862648	-0.846331
C	-0.640302	-0.241003	0.745327
C	1.028937	3.650551	-0.724103
C	-1.738121	-0.780675	0.065656
C	-0.794865	0.973171	1.410473
C	-2.951467	-0.109174	0.051771
C	4.031349	-0.963894	-0.074296
C	1.107755	4.962406	-1.492126
C	2.865329	-2.487612	1.013336
C	-1.579460	-2.076828	-0.673330
C	-2.006304	1.640111	1.402274
C	-3.081391	1.096253	0.720342
C	4.818359	-1.985417	0.341841
H	0.631524	0.871284	-1.066257
H	2.173777	0.295484	-1.694513
H	2.556864	2.683262	-1.906747
H	3.149640	3.450630	-0.437487
H	0.183553	3.063669	-1.093618
H	0.830239	3.844882	0.332580
H	0.047151	1.387856	1.948133
H	-3.800325	-0.514919	-0.479390
H	4.263145	-0.047387	-0.585528
H	1.925412	5.588412	-1.131357
H	1.268538	4.793567	-2.558047
H	0.187444	5.535224	-1.388273
H	2.004080	-2.973016	1.442319
H	-2.110913	2.581212	1.924326
H	5.881438	-2.096321	0.201767

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	1.725617
F2	C20	1.335385
F3	C20	1.342653
F4	C20	1.332071
O5	C11	1.411908
O5	C10	1.399763
N6	C9	1.389870
N6	C17	1.382524
N6	C19	1.373543
N7	C12	1.387686
N7	C9	1.261857
N8	C23	1.371817
N8	C19	1.291768
C9	C10	1.509838
C10	H25	1.099809
C10	H24	1.094764
C11	C13	1.521487
C11	H26	1.100240
C11	H27	1.092374
C12	C14	1.399430
C12	C15	1.393028
C13	C18	1.522181
C13	H28	1.093456
C13	H29	1.092623
C14	C20	1.500429
C14	C16	1.386836
C15	C21	1.382917
C15	H30	1.081681
C16	C22	1.384529
C16	H31	1.080426
C17	C23	1.355014
C17	H32	1.074743
C18	H33	1.091147
C18	H34	1.091121
C18	H35	1.088980
C19	H36	1.077680
C21	C22	1.384422
C21	H37	1.081274
C23	H38	1.077988

Total SCF energy

	Value	Units
Total Energy	-1579.95480300	Eh
Nuclear Repulsion	2145.93478785	Eh
Electronic Energy	-3725.88959085	Eh
One Electron Energy	-6433.47712155	Eh
Two Electron Energy	2707.58753070	Eh
Potential Energy	-3154.90881456	Eh
Kinetic Energy	1574.95401156	Eh
Virial Ratio	2.00317520
Dispersion correction	-0.019132706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.77161	-28.71457	0.05705
y	31.41669	-29.20409	2.21261
z	-4.74580	3.98425	-0.76155
μ [Debye]			5.94956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.954803	Eh
Final Single Point Energy	-1579.97393571
Nuclear Repulsion	2145.93478785	Eh
Dispersion correction	-0.019132706	Eh

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