triflumizole_E_CONF2_octanol

Title:	triflumizole_E_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211599
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_CONF2_octanol
Cl	-4.976274	1.733627	-0.029355
F	-2.640573	-2.769869	0.888393
F	-1.087951	-2.869616	-0.590149
F	-0.633526	-2.205538	1.404328
O	2.424663	1.260561	1.688404
N	2.658634	-0.837403	-0.325887
N	0.457287	-0.457518	-0.701001
N	4.735103	-1.578403	-0.274015
C	1.435415	-0.304189	0.082288
C	1.393185	0.353372	1.447145
C	2.263435	2.551429	1.123980
C	-0.805442	0.070328	-0.467367
C	2.741185	2.674401	-0.313505
C	-1.842127	-0.727424	0.032265
C	-1.090825	1.384054	-0.832880
C	-3.123172	-0.211200	0.169453
C	2.918641	-1.368503	-1.573961
C	2.687732	4.123813	-0.773947
C	3.802917	-0.997594	0.412291
C	-1.555405	-2.142750	0.429295
C	-2.365627	1.902245	-0.697057
C	-3.376258	1.098781	-0.196442
C	4.196675	-1.811423	-1.517349
H	1.469645	-0.434996	2.201969
H	0.410172	0.817242	1.580051
H	2.850881	3.222350	1.755479
H	1.216540	2.872887	1.208285
H	3.765015	2.299389	-0.387959
H	2.132825	2.064097	-0.986847
H	-0.305301	2.004745	-1.244134
H	-3.926624	-0.820143	0.559442
H	2.184422	-1.376993	-2.359747
H	1.673365	4.525167	-0.725603
H	3.324004	4.760442	-0.156509
H	3.028051	4.220532	-1.804803
H	3.893084	-0.678792	1.436702
H	-2.562989	2.925760	-0.985260
H	4.764785	-2.286252	-2.301688

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	1.729450
F2	C20	1.334780
F3	C20	1.336456
F4	C20	1.343314
O5	C11	1.418065
O5	C10	1.394684
N6	C9	1.395417
N6	C17	1.381072
N6	C19	1.371113
N7	C12	1.388413
N7	C9	1.262452
N8	C23	1.374803
N8	C19	1.295116
C9	C10	1.515587
C10	H25	1.095059
C10	H24	1.094134
C11	C13	1.519780
C11	H27	1.098377
C11	H26	1.092712
C12	C14	1.400270
C12	C15	1.393169
C13	C18	1.521729
C13	H29	1.093601
C13	H28	1.092888
C14	C20	1.497662
C14	C16	1.387942
C15	C21	1.382783
C15	H30	1.082329
C16	C22	1.383467
C16	H31	1.080943
C17	C23	1.353792
C17	H32	1.075458
C18	H33	1.091954
C18	H34	1.091498
C18	H35	1.089879
C19	H36	1.076653
C21	C22	1.384754
C21	H37	1.081478
C23	H38	1.078610

Solvation input


CPCM Dielectric	-0.02234104Eh
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	-1579.97604041	Eh
Nuclear Repulsion	2165.48380997	Eh
Electronic Energy	-3745.45985038	Eh
One Electron Energy	-6472.39496294	Eh
Two Electron Energy	2726.93511256	Eh
Potential Energy	-3154.89800822	Eh
Kinetic Energy	1574.92196780	Eh
Virial Ratio	2.00320909
Dispersion correction	-0.020501307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.20959	-34.02058	-0.81099
y	27.68842	-25.60096	2.08747
z	-3.75962	3.74720	-0.01242
μ [Debye]			5.69237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97604041	Eh
Final Single Point Energy	-1579.99654172
CPCM Dielectric	-0.02234104	Eh
Nuclear Repulsion	2165.48380997	Eh
Dispersion correction	-0.020501307	Eh

Report data

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