triflumizole_E_CONF187_octanol

Title:	triflumizole_E_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211607
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_CONF187_octanol
Cl	-4.746817	1.827438	0.428565
F	-0.372219	-1.684685	-1.773075
F	-1.065467	-2.951765	-0.179053
F	-2.435967	-2.273862	-1.686176
O	2.450786	1.654500	-0.233437
N	2.728077	-1.134948	0.562024
N	0.505840	-0.811306	0.901719
N	4.061191	-2.640176	1.466960
C	1.545047	-0.450701	0.283554
C	1.631741	0.643172	-0.749912
C	2.747783	2.679190	-1.167468
C	-0.716370	-0.169595	0.738633
C	1.562724	3.565426	-1.513426
C	-1.701797	-0.686140	-0.110410
C	-1.005828	0.965604	1.491189
C	-2.940894	-0.068028	-0.205942
C	3.982953	-0.925804	0.022602
C	0.903492	4.198156	-0.297728
C	2.848373	-2.188982	1.428984
C	-1.399259	-1.900338	-0.933311
C	-2.239579	1.583643	1.399365
C	-3.200207	1.061828	0.549365
C	4.780040	-1.860727	0.592465
H	0.621812	0.999184	-0.972652
H	2.032913	0.226668	-1.684977
H	3.169725	2.244016	-2.083393
H	3.533139	3.277567	-0.700996
H	1.939708	4.345778	-2.180179
H	0.822023	3.012657	-2.098797
H	-0.257747	1.359152	2.166482
H	-3.704166	-0.455290	-0.866149
H	4.203793	-0.155227	-0.693719
H	1.622549	4.770171	0.292284
H	0.107339	4.881017	-0.596019
H	0.457454	3.452219	0.361807
H	2.007186	-2.567709	1.985871
H	-2.443545	2.466677	1.989512
H	5.834236	-2.015429	0.425511

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	1.729958
F2	C20	1.344069
F3	C20	1.336346
F4	C20	1.334575
O5	C11	1.417960
O5	C10	1.400131
N6	C9	1.394740
N6	C17	1.381822
N6	C19	1.370065
N7	C12	1.390031
N7	C9	1.261790
N8	C23	1.374418
N8	C19	1.294583
C9	C10	1.507357
C10	H25	1.099437
C10	H24	1.093762
C11	C13	1.519693
C11	H26	1.098331
C11	H27	1.091987
C12	C14	1.399557
C12	C15	1.392409
C13	C18	1.520808
C13	H29	1.094007
C13	H28	1.093447
C14	C20	1.497656
C14	C16	1.388002
C15	C21	1.382948
C15	H30	1.081908
C16	C22	1.383585
C16	H31	1.080939
C17	C23	1.354316
C17	H32	1.075023
C18	H33	1.091952
C18	H35	1.091035
C18	H34	1.090475
C19	H36	1.077568
C21	C22	1.384773
C21	H37	1.081492
C23	H38	1.078488

Solvation input


CPCM Dielectric	-0.02314675Eh
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	-1579.97739542	Eh
Nuclear Repulsion	2161.16942990	Eh
Electronic Energy	-3741.14682532	Eh
One Electron Energy	-6464.02097361	Eh
Two Electron Energy	2722.87414828	Eh
Potential Energy	-3154.90260051	Eh
Kinetic Energy	1574.92520509	Eh
Virial Ratio	2.00320789
Dispersion correction	-0.019583554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.71325	-28.70169	0.01155
y	28.21559	-25.63667	2.57891
z	-1.47392	0.15652	-1.31740
μ [Debye]			7.36090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97739542	Eh
Final Single Point Energy	-1579.99697897
CPCM Dielectric	-0.02314675	Eh
Nuclear Repulsion	2161.1694299	Eh
Dispersion correction	-0.019583554	Eh

Report data

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