triflumizole_E_CONF76_water

Title:	triflumizole_E_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211342
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_CONF76_water
Cl	-4.917132	1.699355	-0.572258
F	-0.956778	-2.747186	0.384030
F	-0.200648	-1.283492	1.767980
F	-2.241109	-1.936050	1.898573
O	2.707737	1.630792	0.516562
N	2.733539	-0.763473	-1.052003
N	0.472895	-0.652532	-0.980916
N	4.844609	-1.248803	-1.475407
C	1.565565	-0.027307	-0.846093
C	1.743726	1.431767	-0.478629
C	2.363587	1.125447	1.799270
C	-0.767813	-0.047388	-0.848426
C	1.240380	1.879832	2.489143
C	-1.680802	-0.523350	0.102103
C	-1.177229	0.959600	-1.720123
C	-2.952800	0.022337	0.190487
C	2.806475	-2.138856	-1.163475
C	1.524793	3.364254	2.658815
C	4.002170	-0.288791	-1.251800
C	-1.271725	-1.622009	1.034900
C	-2.447641	1.500476	-1.642163
C	-3.326628	1.029563	-0.682554
C	4.107722	-2.410382	-1.414970
H	0.769713	1.844575	-0.202132
H	2.071692	1.979954	-1.365628
H	3.276498	1.209206	2.391265
H	2.121449	0.057166	1.746921
H	0.289324	1.736569	1.968284
H	1.110410	1.411601	3.468043
H	-0.495962	1.312430	-2.483461
H	-3.657646	-0.330257	0.929689
H	1.946087	-2.772204	-1.040460
H	1.585604	3.881472	1.700833
H	0.739132	3.848145	3.239120
H	2.468184	3.528001	3.183493
H	4.250575	0.758529	-1.244367
H	-2.741728	2.282341	-2.328386
H	4.562281	-3.377438	-1.556659

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	1.729303
F2	C20	1.337478
F3	C20	1.341345
F4	C20	1.335761
O5	C11	1.420969
O5	C10	1.399762
N6	C9	1.395888
N6	C17	1.381819
N6	C19	1.369185
N7	C12	1.386762
N7	C9	1.266101
N8	C23	1.376924
N8	C19	1.296660
C9	C10	1.515146
C10	H24	1.093418
C10	H25	1.093086
C11	C13	1.518755
C11	H27	1.096629
C11	H26	1.091275
C12	C14	1.401283
C12	C15	1.393378
C13	C18	1.520917
C13	H28	1.093767
C13	H29	1.092876
C14	C20	1.498167
C14	C16	1.386926
C15	C21	1.382957
C15	H30	1.082266
C16	C22	1.384360
C16	H31	1.080532
C17	C23	1.352856
C17	H32	1.075421
C18	H35	1.091827
C18	H33	1.090386
C18	H34	1.090031
C19	H36	1.076401
C21	C22	1.383917
C21	H37	1.081065
C23	H38	1.077913

Solvation input


CPCM Dielectric	-0.02743859Eh
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	-1579.96773565	Eh
Nuclear Repulsion	2178.41277498	Eh
Electronic Energy	-3758.38051063	Eh
One Electron Energy	-6498.35410305	Eh
Two Electron Energy	2739.97359242	Eh
Potential Energy	-3154.88467568	Eh
Kinetic Energy	1574.91694003	Eh
Virial Ratio	2.00320702
Dispersion correction	-0.020329165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.86874	-27.96960	-1.10086
y	19.42973	-17.80759	1.62213
z	4.80478	-4.90855	-0.10377
μ [Debye]			4.98995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96773565	Eh
Final Single Point Energy	-1579.98806482
CPCM Dielectric	-0.02743859	Eh
Nuclear Repulsion	2178.41277498	Eh
Dispersion correction	-0.020329165	Eh

Report data

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