triflumizole_E_CONF152_octanol

Title:	triflumizole_E_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211633
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_CONF152_octanol
Cl	-4.736765	1.802366	-0.330082
F	-0.802491	-2.785398	0.043171
F	-0.146458	-1.560893	1.682316
F	-2.182721	-2.231606	1.590222
O	0.923197	1.333333	1.034424
N	2.781413	-1.177907	-0.880859
N	0.610160	-0.572866	-1.061139
N	4.797006	-2.069378	-0.972589
C	1.693764	-0.409473	-0.445740
C	1.985516	0.493282	0.736824
C	1.021344	2.635075	0.474030
C	-0.612523	0.023654	-0.807595
C	1.882509	3.566988	1.307568
C	-1.541501	-0.551630	0.069863
C	-1.009816	1.122475	-1.568120
C	-2.806280	0.002016	0.216676
C	2.763908	-2.082452	-1.922534
C	1.341332	3.795950	2.709582
C	4.042262	-1.219891	-0.350092
C	-1.172274	-1.778228	0.843694
C	-2.266486	1.677037	-1.421250
C	-3.157911	1.117133	-0.520716
C	4.009840	-2.613172	-1.958729
H	2.908096	1.048692	0.530412
H	2.197742	-0.138531	1.604945
H	0.000448	3.019301	0.420469
H	1.401069	2.589079	-0.553885
H	2.909004	3.189939	1.356597
H	1.940967	4.518613	0.771909
H	-0.319214	1.546634	-2.284590
H	-3.522735	-0.431083	0.900253
H	1.886079	-2.254755	-2.519162
H	1.278627	2.867324	3.277495
H	1.981232	4.477929	3.270754
H	0.341804	4.234409	2.680715
H	4.346988	-0.616641	0.489733
H	-2.545630	2.538194	-2.013214
H	4.388914	-3.357389	-2.641075

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	1.731666
F2	C20	1.338644
F3	C20	1.342691
F4	C20	1.335612
O5	C11	1.420636
O5	C10	1.386641
N6	C9	1.401000
N6	C17	1.379708
N6	C19	1.368655
N7	C12	1.383862
N7	C9	1.256826
N8	C23	1.373978
N8	C19	1.295673
C9	C10	1.516095
C10	H24	1.096467
C10	H25	1.094469
C11	C13	1.518174
C11	H27	1.096775
C11	H26	1.092120
C12	C14	1.401387
C12	C15	1.394148
C13	C18	1.520177
C13	H28	1.094651
C13	H29	1.093590
C14	C20	1.496558
C14	C16	1.388432
C15	C21	1.381423
C15	H30	1.081745
C16	C22	1.382345
C16	H31	1.080815
C17	C23	1.354740
C17	H32	1.075285
C18	H35	1.091850
C18	H34	1.090633
C18	H33	1.090323
C19	H36	1.077996
C21	C22	1.385313
C21	H37	1.081635
C23	H38	1.078495

Solvation input


CPCM Dielectric	-0.02563508Eh
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	-1579.97580188	Eh
Nuclear Repulsion	2183.55602751	Eh
Electronic Energy	-3763.53182939	Eh
One Electron Energy	-6509.18731036	Eh
Two Electron Energy	2745.65548098	Eh
Potential Energy	-3154.89968770	Eh
Kinetic Energy	1574.92388582	Eh
Virial Ratio	2.00320772
Dispersion correction	-0.019826264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.45365	-26.97972	0.47394
y	25.48169	-23.32695	2.15474
z	2.31474	-2.57967	-0.26493
μ [Debye]			5.64812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97580188	Eh
Final Single Point Energy	-1579.99562814
CPCM Dielectric	-0.02563508	Eh
Nuclear Repulsion	2183.55602751	Eh
Dispersion correction	-0.019826264	Eh

Report data

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