triflumizole_E_CONF73_octanol

Title:	triflumizole_E_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211513
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_CONF73_octanol
Cl	-5.158915	1.466298	0.507951
F	-2.645307	-2.797284	-0.938088
F	-0.693760	-2.077787	-1.473153
F	-1.026004	-2.956251	0.461748
O	2.146704	1.572029	-1.496957
N	2.605702	-0.672312	0.250222
N	0.401264	-0.483168	0.753460
N	4.206066	-1.626276	1.429620
C	1.327450	-0.201063	-0.056302
C	1.188058	0.571031	-1.353233
C	1.952645	2.684766	-0.642457
C	-0.897298	-0.008012	0.623316
C	3.099219	3.653974	-0.825649
C	-1.912770	-0.807683	0.085539
C	-1.230366	1.246330	1.129458
C	-3.222540	-0.349105	0.047749
C	3.714093	-0.741523	-0.572639
C	4.450043	3.082171	-0.422805
C	2.975415	-1.224736	1.447964
C	-1.573770	-2.160135	-0.461432
C	-2.533794	1.706575	1.092780
C	-3.523785	0.903798	0.550960
C	4.678211	-1.333132	0.172295
H	0.168736	0.968006	-1.420287
H	1.310284	-0.125891	-2.187328
H	1.907136	2.368781	0.410176
H	0.996776	3.172688	-0.874323
H	3.124540	3.996446	-1.863801
H	2.874843	4.535224	-0.219492
H	-0.457485	1.864619	1.567073
H	-4.010649	-0.958773	-0.371215
H	3.726015	-0.387502	-1.586992
H	4.740098	2.237829	-1.047912
H	5.233190	3.836440	-0.509476
H	4.440628	2.736251	0.612834
H	2.292208	-1.291909	2.278654
H	-2.769048	2.685465	1.487655
H	5.688468	-1.565946	-0.125251

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	1.729713
F2	C20	1.334673
F3	C20	1.343420
F4	C20	1.336454
O5	C11	1.416338
O5	C10	1.393433
N6	C9	1.396410
N6	C17	1.382180
N6	C19	1.369834
N7	C12	1.388875
N7	C9	1.262188
N8	C23	1.374671
N8	C19	1.294632
C9	C10	1.515780
C10	H24	1.095948
C10	H25	1.093780
C11	C13	1.512467
C11	H26	1.099979
C11	H27	1.097960
C12	C14	1.399950
C12	C15	1.393014
C13	C18	1.521173
C13	H28	1.093475
C13	H29	1.092873
C14	C20	1.497740
C14	C16	1.388243
C15	C21	1.382785
C15	H30	1.082189
C16	C22	1.383378
C16	H31	1.080899
C17	C23	1.354419
C17	H32	1.074423
C18	H35	1.091924
C18	H34	1.090758
C18	H33	1.089864
C19	H36	1.077650
C21	C22	1.384956
C21	H37	1.081433
C23	H38	1.078589

Solvation input


CPCM Dielectric	-0.02295223Eh
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	-1579.97873078	Eh
Nuclear Repulsion	2151.71760853	Eh
Electronic Energy	-3731.69633931	Eh
One Electron Energy	-6444.93874147	Eh
Two Electron Energy	2713.24240216	Eh
Potential Energy	-3154.90283390	Eh
Kinetic Energy	1574.92410312	Eh
Virial Ratio	2.00320944
Dispersion correction	-0.019994941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.46675	-38.97341	-0.50666
y	27.93674	-25.66663	2.27012
z	-2.40990	1.54613	-0.86377
μ [Debye]			6.30665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97873078	Eh
Final Single Point Energy	-1579.99872573
CPCM Dielectric	-0.02295223	Eh
Nuclear Repulsion	2151.71760853	Eh
Dispersion correction	-0.019994941	Eh

Report data

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