triflumizole_E_CONF91_octanol

Title:	triflumizole_E_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211497
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF91_octanol
Cl	-4.695552	1.686489	0.975290
F	-0.847376	-2.643392	-0.766869
F	-2.132592	-1.559752	-2.101645
F	-0.077512	-0.976981	-1.884272
O	0.940694	1.633002	-0.122580
N	2.805757	-1.359293	0.729065
N	0.601837	-0.901665	0.989590
N	3.941903	-3.137728	1.364883
C	1.711605	-0.503680	0.553955
C	2.036667	0.783165	-0.165919
C	0.720591	2.407761	-1.285002
C	-0.611179	-0.236737	0.933325
C	1.717299	3.540429	-1.458741
C	-1.529971	-0.494550	-0.090210
C	-1.001334	0.587618	1.987769
C	-2.784881	0.102612	-0.077628
C	4.096170	-1.189917	0.266506
C	1.370538	4.397605	-2.666928
C	2.781976	-2.560685	1.383374
C	-1.151756	-1.416087	-1.205811
C	-2.247506	1.179993	2.004269
C	-3.132671	0.940380	0.963924
C	4.771879	-2.293280	0.669357
H	2.328585	0.524400	-1.193451
H	2.917795	1.235797	0.306039
H	-0.289312	2.810967	-1.179903
H	0.719890	1.766753	-2.176463
H	1.725721	4.155821	-0.554968
H	2.728190	3.138339	-1.577144
H	-0.310392	0.769415	2.800042
H	-3.493553	-0.083161	-0.872588
H	4.419653	-0.332001	-0.296545
H	0.385321	4.856239	-2.562530
H	2.093546	5.202902	-2.798344
H	1.365199	3.810581	-3.587531
H	1.885974	-2.940204	1.846116
H	-2.524589	1.826733	2.825918
H	5.810102	-2.528544	0.496166

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	1.731879
F2	C20	1.338505
F3	C20	1.336113
F4	C20	1.344293
O5	C11	1.414186
O5	C10	1.387537
N6	C9	1.399966
N6	C17	1.381237
N6	C19	1.368221
N7	C12	1.384450
N7	C9	1.256883
N8	C23	1.373211
N8	C19	1.295666
C9	C10	1.509919
C10	H24	1.099089
C10	H25	1.097272
C11	C13	1.518733
C11	H27	1.097996
C11	H26	1.092486
C12	C14	1.399382
C12	C15	1.394143
C13	C18	1.521417
C13	H29	1.094347
C13	H28	1.093428
C14	C20	1.495608
C14	C16	1.389806
C15	C21	1.379900
C15	H30	1.081776
C16	C22	1.381175
C16	H31	1.081059
C17	C23	1.355095
C17	H32	1.075959
C18	H35	1.091850
C18	H33	1.091740
C18	H34	1.090190
C19	H36	1.077490
C21	C22	1.386813
C21	H37	1.081737
C23	H38	1.078541

Solvation input


CPCM Dielectric	-0.02480379Eh
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	-1579.97542101	Eh
Nuclear Repulsion	2171.97567679	Eh
Electronic Energy	-3751.95109781	Eh
One Electron Energy	-6486.07393850	Eh
Two Electron Energy	2734.12284070	Eh
Potential Energy	-3154.90184757	Eh
Kinetic Energy	1574.92642656	Eh
Virial Ratio	2.00320586
Dispersion correction	-0.019131189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.89166	-26.82592	1.06574
y	25.26799	-22.67132	2.59666
z	-4.85048	4.15732	-0.69315
μ [Debye]			7.34880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97542101	Eh
CPCM Dielectric	-0.02480379	Eh
Nuclear Repulsion	2171.97567679	Eh
Dispersion correction	-0.019131189	Eh

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