triflumizole_E_CONF127_octanol

Title:	triflumizole_E_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211648
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_CONF127_octanol
Cl	-4.559773	1.859316	-0.586859
F	-0.911715	-2.786434	0.308666
F	-0.072428	-1.512792	1.824153
F	-2.163888	-1.985374	1.856171
O	1.412789	2.008988	0.252930
N	2.973277	-1.064590	-0.969342
N	0.762960	-0.658303	-0.746041
N	3.972478	-2.982990	-1.398743
C	1.923786	-0.171477	-0.707547
C	2.358136	1.254502	-0.425065
C	1.432858	1.835451	1.661188
C	-0.442529	0.009945	-0.662000
C	0.568536	2.892914	2.312020
C	-1.438388	-0.495188	0.184649
C	-0.767415	1.068019	-1.511414
C	-2.700852	0.081796	0.214821
C	4.312205	-0.780439	-1.154574
C	-0.909493	2.784046	1.973015
C	2.837515	-2.416219	-1.133562
C	-1.145256	-1.689969	1.040908
C	-2.027783	1.631324	-1.499380
C	-2.985275	1.142542	-0.624397
C	4.901495	-1.972509	-1.418723
H	2.566946	1.740770	-1.384415
H	3.306372	1.231206	0.125784
H	2.463841	1.922006	2.028798
H	1.077003	0.834834	1.936208
H	0.705674	2.796387	3.392191
H	0.948871	3.882721	2.044125
H	-0.030727	1.441806	-2.209729
H	-3.467312	-0.292586	0.878354
H	4.724295	0.212028	-1.105229
H	-1.091702	2.896079	0.904730
H	-1.315431	1.818654	2.279796
H	-1.483372	3.557228	2.485718
H	1.883887	-2.907165	-1.030931
H	-2.256522	2.450608	-2.167465
H	5.943438	-2.159197	-1.625455

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	1.730381
F2	C20	1.339013
F3	C20	1.340084
F4	C20	1.337733
O5	C11	1.419052
O5	C10	1.386581
N6	C9	1.402718
N6	C17	1.381224
N6	C19	1.368320
N7	C12	1.380877
N7	C9	1.259364
N8	C23	1.372787
N8	C19	1.296029
C9	C10	1.517192
C10	H25	1.096872
C10	H24	1.095633
C11	C13	1.512899
C11	H26	1.097978
C11	H27	1.097043
C12	C14	1.401324
C12	C15	1.395197
C13	C18	1.520311
C13	H29	1.093682
C13	H28	1.093112
C14	C20	1.498869
C14	C16	1.388393
C15	C21	1.380574
C15	H30	1.081698
C16	C22	1.382160
C16	H31	1.080694
C17	C23	1.355754
C17	H32	1.075753
C18	H34	1.091275
C18	H35	1.090877
C18	H33	1.089488
C19	H36	1.077482
C21	C22	1.386108
C21	H37	1.081612
C23	H38	1.078534

Solvation input


CPCM Dielectric	-0.02551378Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97537911	Eh
Nuclear Repulsion	2204.81392824	Eh
Electronic Energy	-3784.78930735	Eh
One Electron Energy	-6551.75211392	Eh
Two Electron Energy	2766.96280656	Eh
Potential Energy	-3154.89759624	Eh
Kinetic Energy	1574.92221713	Eh
Virial Ratio	2.00320852
Dispersion correction	-0.021671507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.37673	-21.22779	1.14893
y	21.71477	-19.07898	2.63580
z	3.19717	-3.16909	0.02808
μ [Debye]			7.30884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97537911	Eh
Final Single Point Energy	-1579.99705062
CPCM Dielectric	-0.02551378	Eh
Nuclear Repulsion	2204.81392824	Eh
Dispersion correction	-0.021671507	Eh

Report data

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