triflumizole_E_CONF288_water

Title:	triflumizole_E_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211403
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_CONF288_water
Cl	-4.687679	1.874755	0.116367
F	-1.224693	-3.022554	-0.691395
F	-0.578837	-2.393682	1.261858
F	-2.655617	-2.799201	0.891949
O	1.777161	1.691828	0.617859
N	2.718380	-1.126857	-0.455769
N	0.516109	-0.728660	-0.869708
N	4.886738	-1.530530	-0.533618
C	1.515440	-0.506363	-0.125033
C	1.518707	0.395358	1.083925
C	1.432015	2.696646	1.554206
C	-0.704746	-0.110581	-0.601026
C	1.519677	4.051380	0.887804
C	-1.763666	-0.827366	-0.034079
C	-0.909865	1.219549	-0.957968
C	-2.989533	-0.214375	0.187678
C	2.895725	-2.132910	-1.383673
C	2.904657	4.392071	0.359247
C	3.962368	-0.805350	0.014572
C	-1.559116	-2.259182	0.354418
C	-2.130434	1.832808	-0.743848
C	-3.161719	1.111756	-0.165853
C	4.229184	-2.366355	-1.407419
H	2.248229	0.062900	1.830475
H	0.535121	0.326383	1.563904
H	2.101211	2.652334	2.424187
H	0.411926	2.527753	1.923098
H	0.783377	4.104879	0.080647
H	1.214062	4.793443	1.629497
H	-0.107636	1.777547	-1.418960
H	-3.808629	-0.757506	0.636923
H	2.074343	-2.585203	-1.909945
H	2.921512	5.396566	-0.065010
H	3.651644	4.359275	1.154840
H	3.223051	3.703199	-0.423451
H	4.132890	-0.027629	0.740603
H	-2.267747	2.867953	-1.024415
H	4.757371	-3.096529	-1.998756

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	1.729268
F2	C20	1.337273
F3	C20	1.342566
F4	C20	1.335243
O5	C11	1.416168
O5	C10	1.401731
N6	C9	1.393364
N6	C17	1.380072
N6	C19	1.368245
N7	C12	1.394525
N7	C9	1.265946
N8	C23	1.376412
N8	C19	1.296479
C9	C10	1.508208
C10	H25	1.096622
C10	H24	1.095476
C11	C13	1.512310
C11	H26	1.098478
C11	H27	1.097810
C12	C14	1.398757
C12	C15	1.392382
C13	C18	1.521056
C13	H28	1.093847
C13	H29	1.092779
C14	C20	1.497621
C14	C16	1.388411
C15	C21	1.382651
C15	H30	1.080485
C16	C22	1.383205
C16	H31	1.080616
C17	C23	1.353947
C17	H32	1.075267
C18	H34	1.091803
C18	H33	1.090545
C18	H35	1.090200
C19	H36	1.077520
C21	C22	1.384754
C21	H37	1.081248
C23	H38	1.077875

Solvation input


CPCM Dielectric	-0.02557995Eh
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	-1579.96685999	Eh
Nuclear Repulsion	2152.12774727	Eh
Electronic Energy	-3732.09460727	Eh
One Electron Energy	-6445.88995480	Eh
Two Electron Energy	2713.79534754	Eh
Potential Energy	-3154.89373335	Eh
Kinetic Energy	1574.92687336	Eh
Virial Ratio	2.00320014
Dispersion correction	-0.019271634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.17166	-31.83593	-0.66427
y	29.76261	-28.01300	1.74961
z	3.04769	-1.99134	1.05636
μ [Debye]			5.46236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96685999	Eh
Final Single Point Energy	-1579.98613163
CPCM Dielectric	-0.02557995	Eh
Nuclear Repulsion	2152.12774727	Eh
Dispersion correction	-0.019271634	Eh

Report data

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