triflumizole_E_CONF199_water

Title:	triflumizole_E_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211440
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF199_water
Cl	-4.647351	1.961416	0.286248
F	-0.432336	-1.917707	-1.620619
F	-1.156726	-2.973853	0.107268
F	-2.518227	-2.400504	-1.449172
O	2.482730	1.567598	-0.516957
N	2.754660	-1.146732	0.462675
N	0.549360	-0.766765	0.877919
N	4.142982	-2.540280	1.463412
C	1.564917	-0.474189	0.182449
C	1.623394	0.536966	-0.930325
C	2.470534	2.686690	-1.392391
C	-0.664432	-0.110225	0.691971
C	1.281286	3.605757	-1.173476
C	-1.692126	-0.687455	-0.061677
C	-0.896781	1.109752	1.320189
C	-2.916990	-0.046729	-0.186371
C	3.965279	-1.038528	-0.196178
C	1.220025	4.185226	0.230651
C	2.934632	-2.071428	1.455394
C	-1.454620	-1.994670	-0.752533
C	-2.115628	1.751947	1.199151
C	-3.119005	1.167833	0.444565
C	4.795838	-1.901513	0.433635
H	0.611852	0.896954	-1.135254
H	1.978861	0.054338	-1.850740
H	2.507170	2.350830	-2.435678
H	3.397216	3.229756	-1.194888
H	1.364890	4.413657	-1.904948
H	0.346111	3.089638	-1.408793
H	-0.115121	1.553817	1.921244
H	-3.712899	-0.481559	-0.773933
H	4.131881	-0.382454	-1.031319
H	0.368795	4.857197	0.341588
H	1.119939	3.407113	0.987463
H	2.121943	4.755100	0.462681
H	2.143363	-2.350803	2.130123
H	-2.274478	2.701076	1.691939
H	5.830280	-2.100163	0.205506

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	1.729358
F2	C20	1.343340
F3	C20	1.336712
F4	C20	1.334641
O5	C11	1.420880
O5	C10	1.404113
N6	C9	1.395109
N6	C17	1.382532
N6	C19	1.368555
N7	C12	1.392448
N7	C9	1.265162
N8	C23	1.376476
N8	C19	1.296147
C9	C10	1.504699
C10	H25	1.098385
C10	H24	1.093071
C11	C13	1.518854
C11	H26	1.096628
C11	H27	1.092093
C12	C14	1.399048
C12	C15	1.391757
C13	C18	1.520233
C13	H29	1.093757
C13	H28	1.093043
C14	C20	1.497499
C14	C16	1.387937
C15	C21	1.382987
C15	H30	1.081413
C16	C22	1.383492
C16	H31	1.080637
C17	C23	1.353232
C17	H32	1.075012
C18	H35	1.091811
C18	H33	1.090158
C18	H34	1.090065
C19	H36	1.076762
C21	C22	1.384686
C21	H37	1.081166
C23	H38	1.077764

Solvation input


CPCM Dielectric	-0.02723692Eh
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	-1579.96668531	Eh
Nuclear Repulsion	2165.97768309	Eh
Electronic Energy	-3745.94436841	Eh
One Electron Energy	-6473.58917807	Eh
Two Electron Energy	2727.64480966	Eh
Potential Energy	-3154.89430255	Eh
Kinetic Energy	1574.92761724	Eh
Virial Ratio	2.00319956
Dispersion correction	-0.019919947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.56388	-28.77881	-0.21493
y	28.49222	-25.87779	2.61443
z	-1.26519	-0.31028	-1.57547
μ [Debye]			7.77788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96668531	Eh
CPCM Dielectric	-0.02723692	Eh
Nuclear Repulsion	2165.97768309	Eh
Dispersion correction	-0.019919947	Eh

Report data

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