triflumizole_E_CONF131_gas

Title:	triflumizole_E_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432994
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_CONF131_gas
Cl	-5.324005	0.962318	0.803872
F	-0.769172	-2.424566	-1.235963
F	-2.062911	-1.264334	-2.497047
F	-0.135842	-0.492551	-1.943313
O	2.339311	2.034137	0.315620
N	2.552207	-0.715108	1.022148
N	0.293036	-0.821928	0.906397
N	3.994508	-2.382579	0.880480
C	1.313186	-0.081387	0.984367
C	1.310929	1.438704	1.032220
C	2.247213	1.869359	-1.085954
C	-1.005223	-0.343056	0.865128
C	3.400321	2.599017	-1.740666
C	-1.793330	-0.536499	-0.277013
C	-1.592508	0.239532	1.986669
C	-3.117466	-0.126329	-0.292005
C	3.778753	-0.213745	1.423710
C	3.358212	2.461444	-3.255811
C	2.761688	-2.038956	0.712041
C	-1.190589	-1.185459	-1.488842
C	-2.915649	0.641739	1.975905
C	-3.673491	0.461446	0.831882
C	4.637187	-1.258148	1.333849
H	1.418010	1.757485	2.074077
H	0.324040	1.782449	0.695645
H	1.287740	2.263794	-1.450389
H	2.281214	0.806564	-1.360621
H	3.368912	3.653971	-1.458133
H	4.340611	2.196427	-1.356620
H	-1.004996	0.356132	2.888246
H	-3.726598	-0.262888	-1.173768
H	3.931511	0.806536	1.721880
H	3.420725	1.417062	-3.564564
H	2.437522	2.873566	-3.671521
H	4.190463	2.989238	-3.719546
H	1.959523	-2.666234	0.359058
H	-3.354326	1.090915	2.856169
H	5.689811	-1.265352	1.566307

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	1.725066
F2	C20	1.333014
F3	C20	1.335531
F4	C20	1.341326
O5	C11	1.414229
O5	C10	1.387669
N6	C17	1.384569
N6	C19	1.375726
N6	C9	1.392194
N7	C9	1.263007
N7	C12	1.384376
N8	C19	1.290850
N8	C23	1.372197
C9	C10	1.520846
C10	H24	1.094785
C10	H25	1.097904
C11	C13	1.513508
C11	H27	1.098240
C11	H26	1.099536
C12	C14	1.401078
C12	C15	1.393616
C13	H28	1.092584
C13	C18	1.521961
C13	H29	1.092573
C14	C16	1.386290
C14	C20	1.500991
C15	H30	1.082408
C15	C21	1.382964
C16	H31	1.080369
C16	C22	1.384834
C17	C23	1.354903
C17	H32	1.073878
C18	H33	1.090857
C18	H34	1.091022
C18	H35	1.089155
C19	H36	1.077749
C21	H37	1.081231
C21	C22	1.384059
C23	H38	1.078010

Total SCF energy

	Value	Units
Total Energy	-1579.95643168	Eh
Nuclear Repulsion	2153.59542246	Eh
Electronic Energy	-3733.55185414	Eh
One Electron Energy	-6448.86754488	Eh
Two Electron Energy	2715.31569074	Eh
Potential Energy	-3154.90561372	Eh
Kinetic Energy	1574.94918204	Eh
Virial Ratio	2.00317931
Dispersion correction	-0.019173363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.74025	-35.01864	-0.27839
y	19.36434	-17.69633	1.66801
z	-0.91804	1.43345	0.51541
μ [Debye]			4.49360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95643168	Eh
Final Single Point Energy	-1579.97560505
Nuclear Repulsion	2153.59542246	Eh
Dispersion correction	-0.019173363	Eh

Report data

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