triflumizole_E_CONF148_water

Title:	triflumizole_E_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211475
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_CONF148_water
Cl	-4.421179	1.998240	0.872855
F	-0.770807	-2.696054	-0.152985
F	-2.251957	-1.986970	-1.535627
F	-0.197216	-1.426170	-1.786457
O	1.101366	1.280095	-1.277175
N	2.977594	-1.317146	0.516866
N	0.867762	-0.601616	0.926564
N	4.167321	-2.823365	1.606649
C	1.886849	-0.495131	0.194513
C	2.123438	0.380008	-1.014260
C	1.297430	2.589514	-0.762986
C	-0.344647	0.056216	0.809816
C	0.455513	3.567845	-1.553422
C	-1.380255	-0.429808	-0.000203
C	-0.620256	1.117295	1.671657
C	-2.631581	0.171916	0.021795
C	4.175150	-1.442528	-0.162027
C	-1.044300	3.341771	-1.441633
C	3.040738	-2.181244	1.574311
C	-1.152646	-1.628496	-0.866532
C	-1.865059	1.715532	1.697567
C	-2.863569	1.243284	0.863357
C	4.883446	-2.370933	0.523462
H	2.245348	-0.279067	-1.880091
H	3.084722	0.890448	-0.878005
H	2.354622	2.867397	-0.846792
H	1.036218	2.630604	0.301446
H	0.702250	4.568477	-1.190037
H	0.767003	3.538904	-2.601221
H	0.153893	1.469997	2.339528
H	-3.430548	-0.190314	-0.609559
H	4.418591	-0.886931	-1.050277
H	-1.386014	3.469501	-0.414618
H	-1.589651	4.055650	-2.059882
H	-1.333367	2.340824	-1.762212
H	2.233273	-2.285818	2.278686
H	-2.048904	2.543851	2.367926
H	5.870951	-2.739759	0.298771

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	1.730953
F2	C20	1.339638
F3	C20	1.335918
F4	C20	1.341657
O5	C11	1.420355
O5	C10	1.387052
N6	C9	1.403333
N6	C17	1.382301
N6	C19	1.367056
N7	C12	1.384308
N7	C9	1.259276
N8	C23	1.375072
N8	C19	1.297133
C9	C10	1.510952
C10	H25	1.096896
C10	H24	1.094945
C11	C13	1.513521
C11	H27	1.096784
C11	H26	1.096311
C12	C14	1.401725
C12	C15	1.394496
C13	C18	1.520870
C13	H29	1.093502
C13	H28	1.092791
C14	C20	1.496391
C14	C16	1.388659
C15	C21	1.381338
C15	H30	1.081553
C16	C22	1.381982
C16	H31	1.080818
C17	C23	1.354073
C17	H32	1.075611
C18	H34	1.090533
C18	H35	1.090058
C18	H33	1.089882
C19	H36	1.076606
C21	C22	1.384177
C21	H37	1.081338
C23	H38	1.077815

Solvation input


CPCM Dielectric	-0.02995913Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96482480	Eh
Nuclear Repulsion	2214.49805139	Eh
Electronic Energy	-3794.46287619	Eh
One Electron Energy	-6571.16657509	Eh
Two Electron Energy	2776.70369889	Eh
Potential Energy	-3154.88538274	Eh
Kinetic Energy	1574.92055794	Eh
Virial Ratio	2.00320287
Dispersion correction	-0.021707572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.34283	-20.18442	1.15841
y	23.64291	-21.06886	2.57405
z	-3.31161	2.60788	-0.70373
μ [Debye]			7.39435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9648248	Eh
Final Single Point Energy	-1579.98653237
CPCM Dielectric	-0.02995913	Eh
Nuclear Repulsion	2214.49805139	Eh
Dispersion correction	-0.021707572	Eh

Report data

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