triflumizole_E_CONF1_water

Title:	triflumizole_E_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211491
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_CONF1_water
Cl	-5.094364	1.586053	-0.008379
F	-0.552051	-2.171277	1.326606
F	-2.548343	-2.808983	0.859387
F	-1.032851	-2.840140	-0.659262
O	2.252725	1.435799	1.673042
N	2.633048	-0.673572	-0.331883
N	0.427137	-0.350320	-0.752206
N	4.733972	-1.344903	-0.223842
C	1.385279	-0.185492	0.057708
C	1.304085	0.434742	1.436901
C	1.940704	2.715866	1.139079
C	-0.858248	0.118189	-0.501919
C	2.443331	2.942187	-0.275743
C	-1.852791	-0.731716	-0.003330
C	-1.204644	1.422312	-0.846150
C	-3.154977	-0.276160	0.150242
C	2.960670	-1.145204	-1.588072
C	3.951815	2.817357	-0.417021
C	3.754678	-0.816033	0.440979
C	-1.501365	-2.137128	0.376679
C	-2.499735	1.881580	-0.690601
C	-3.468555	1.026552	-0.193520
C	4.249342	-1.547827	-1.495790
H	1.472322	-0.355291	2.174338
H	0.285856	0.802455	1.597970
H	2.413941	3.439236	1.807243
H	0.859274	2.892247	1.193583
H	1.941456	2.275909	-0.983682
H	2.132913	3.952892	-0.555569
H	-0.451690	2.083435	-1.254416
H	-3.926600	-0.925026	0.539414
H	2.262478	-1.147494	-2.405510
H	4.308876	1.820097	-0.159040
H	4.264643	3.019518	-1.441421
H	4.467982	3.528516	0.230772
H	3.795394	-0.541367	1.481089
H	-2.745024	2.898775	-0.962382
H	4.862052	-1.972566	-2.274058

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	1.729327
F2	C20	1.343400
F3	C20	1.334376
F4	C20	1.336752
O5	C11	1.421635
O5	C10	1.399212
N6	C9	1.395325
N6	C17	1.381225
N6	C19	1.369549
N7	C12	1.390812
N7	C9	1.265372
N8	C23	1.376189
N8	C19	1.296421
C9	C10	1.514416
C10	H25	1.094507
C10	H24	1.093741
C11	C13	1.518412
C11	H27	1.097074
C11	H26	1.092548
C12	C14	1.400016
C12	C15	1.392560
C13	C18	1.520219
C13	H28	1.094067
C13	H29	1.093703
C14	C20	1.497695
C14	C16	1.388094
C15	C21	1.382889
C15	H30	1.081991
C16	C22	1.383316
C16	H31	1.080687
C17	C23	1.353254
C17	H32	1.075027
C18	H35	1.091701
C18	H33	1.090218
C18	H34	1.090012
C19	H36	1.076535
C21	C22	1.384476
C21	H37	1.081072
C23	H38	1.077737

Solvation input


CPCM Dielectric	-0.02626856Eh
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	-1579.96705991	Eh
Nuclear Repulsion	2179.35483462	Eh
Electronic Energy	-3759.32189453	Eh
One Electron Energy	-6500.21879953	Eh
Two Electron Energy	2740.89690500	Eh
Potential Energy	-3154.88321264	Eh
Kinetic Energy	1574.91615272	Eh
Virial Ratio	2.00320710
Dispersion correction	-0.021444791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.03412	-36.08352	-1.04940
y	25.61706	-23.50662	2.11044
z	-2.54225	2.53554	-0.00670
μ [Debye]			5.99090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96705991	Eh
Final Single Point Energy	-1579.9885047
CPCM Dielectric	-0.02626856	Eh
Nuclear Repulsion	2179.35483462	Eh
Dispersion correction	-0.021444791	Eh

Report data

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