triflumizole_E_CONF145_water

Title:	triflumizole_E_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211478
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_CONF145_water
Cl	-5.283699	1.136541	0.726550
F	-0.182624	-0.670048	-1.967849
F	-0.865479	-2.533355	-1.138541
F	-2.136934	-1.413667	-2.454991
O	2.406108	1.873076	0.098825
N	2.524109	-0.811881	0.979973
N	0.260293	-0.860476	0.906260
N	3.942888	-2.494153	0.813314
C	1.300567	-0.140039	0.913289
C	1.350906	1.372413	0.861126
C	2.273489	1.649004	-1.295089
C	-1.020394	-0.326684	0.838221
C	3.441653	2.289718	-2.011091
C	-1.823659	-0.558229	-0.285041
C	-1.568512	0.350499	1.924628
C	-3.132533	-0.099755	-0.319791
C	3.751145	-0.332669	1.395604
C	3.529069	3.796715	-1.822697
C	2.712177	-2.124339	0.642383
C	-1.255187	-1.294346	-1.459158
C	-2.875662	0.802020	1.898221
C	-3.648919	0.575161	0.772661
C	4.598786	-1.384236	1.294517
H	1.470975	1.749569	1.880711
H	0.382463	1.737443	0.499024
H	1.326191	2.073800	-1.653435
H	2.254787	0.574688	-1.517686
H	4.370601	1.812589	-1.687535
H	3.332937	2.056174	-3.072647
H	-0.967199	0.512974	2.809433
H	-3.755333	-0.264226	-1.187550
H	3.912551	0.671519	1.742252
H	3.696672	4.069958	-0.781059
H	4.352969	4.212172	-2.403403
H	2.613490	4.291003	-2.153001
H	1.910959	-2.736519	0.262614
H	-3.280682	1.326253	2.752745
H	5.647857	-1.405656	1.540841

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	1.729098
F2	C20	1.341233
F3	C20	1.337838
F4	C20	1.335439
O5	C11	1.418024
O5	C10	1.394711
N6	C9	1.397452
N6	C17	1.381308
N6	C19	1.368168
N7	C12	1.389144
N7	C9	1.265405
N8	C23	1.376108
N8	C19	1.296391
C9	C10	1.514188
C10	H25	1.096470
C10	H24	1.093717
C11	C13	1.512541
C11	H26	1.098288
C11	H27	1.097294
C12	C14	1.400202
C12	C15	1.392584
C13	C18	1.521241
C13	H28	1.093291
C13	H29	1.092366
C14	C20	1.497858
C14	C16	1.387284
C15	C21	1.383188
C15	H30	1.082061
C16	C22	1.384058
C16	H31	1.080711
C17	C23	1.354440
C17	H32	1.074528
C18	H35	1.091653
C18	H34	1.090245
C18	H33	1.089845
C19	H36	1.077469
C21	C22	1.384296
C21	H37	1.081237
C23	H38	1.077815

Solvation input


CPCM Dielectric	-0.02736903Eh
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	-1579.96791991	Eh
Nuclear Repulsion	2153.41898896	Eh
Electronic Energy	-3733.38690887	Eh
One Electron Energy	-6448.50459709	Eh
Two Electron Energy	2715.11768822	Eh
Potential Energy	-3154.89032447	Eh
Kinetic Energy	1574.92240456	Eh
Virial Ratio	2.00320366
Dispersion correction	-0.019386639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.58168	-36.12082	-0.53915
y	22.16068	-19.73581	2.42487
z	1.50364	-0.70955	0.79409
μ [Debye]			6.62881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96791991	Eh
Final Single Point Energy	-1579.98730655
CPCM Dielectric	-0.02736903	Eh
Nuclear Repulsion	2153.41898896	Eh
Dispersion correction	-0.019386639	Eh

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