triflumizole_E_CONF157_octanol

Title:	triflumizole_E_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211630
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_CONF157_octanol
Cl	-4.706711	1.923985	-0.208921
F	-0.475736	-2.004232	1.504534
F	-2.539519	-2.533591	1.228178
F	-1.109718	-2.960475	-0.314889
O	2.485634	1.513489	0.665371
N	2.732739	-1.092160	-0.578853
N	0.527988	-0.694507	-0.935557
N	4.825353	-1.783233	-0.506269
C	1.546762	-0.448191	-0.232464
C	1.602034	0.467831	0.963610
C	2.520817	2.522947	1.662721
C	-0.692823	-0.067594	-0.714406
C	1.354768	3.493605	1.578183
C	-1.719680	-0.706604	-0.010350
C	-0.936752	1.187888	-1.264756
C	-2.953713	-0.090591	0.145187
C	2.898767	-1.955217	-1.644150
C	1.259134	4.201873	0.236125
C	3.939757	-1.033281	0.067594
C	-1.466457	-2.051735	0.597567
C	-2.164586	1.805376	-1.111500
C	-3.166450	1.160577	-0.405739
C	4.188162	-2.362885	-1.578003
H	1.926309	-0.099778	1.846877
H	0.590687	0.824951	1.177326
H	3.459634	3.059619	1.508721
H	2.567608	2.069080	2.660826
H	0.411831	2.986914	1.803616
H	1.493124	4.227415	2.377023
H	-0.155958	1.679780	-1.829201
H	-3.748954	-0.574210	0.694703
H	2.100456	-2.189816	-2.325638
H	1.096700	3.499568	-0.582154
H	0.430670	4.910954	0.224224
H	2.171799	4.759426	0.015218
H	4.108540	-0.426914	0.941808
H	-2.332270	2.783359	-1.541799
H	4.698389	-3.044937	-2.239782

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	1.730299
F2	C20	1.344014
F3	C20	1.334660
F4	C20	1.336281
O5	C11	1.419489
O5	C10	1.401105
N6	C9	1.393278
N6	C17	1.381047
N6	C19	1.370494
N7	C12	1.390075
N7	C9	1.262106
N8	C23	1.374999
N8	C19	1.294615
C9	C10	1.507562
C10	H24	1.098861
C10	H25	1.093632
C11	C13	1.519537
C11	H27	1.097451
C11	H26	1.092296
C12	C14	1.399451
C12	C15	1.392344
C13	C18	1.520496
C13	H28	1.093931
C13	H29	1.093510
C14	C20	1.497686
C14	C16	1.387985
C15	C21	1.382879
C15	H30	1.081756
C16	C22	1.383545
C16	H31	1.080862
C17	C23	1.353923
C17	H32	1.075529
C18	H35	1.092073
C18	H34	1.090546
C18	H33	1.090503
C19	H36	1.077227
C21	C22	1.384773
C21	H37	1.081539
C23	H38	1.078646

Solvation input


CPCM Dielectric	-0.02299195Eh
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	-1579.97768871	Eh
Nuclear Repulsion	2161.84591849	Eh
Electronic Energy	-3741.82360720	Eh
One Electron Energy	-6465.33650077	Eh
Two Electron Energy	2723.51289357	Eh
Potential Energy	-3154.90418366	Eh
Kinetic Energy	1574.92649495	Eh
Virial Ratio	2.00320726
Dispersion correction	-0.019662292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.83675	-28.54273	-0.70599
y	27.37302	-25.45673	1.91629
z	2.33108	-1.56421	0.76687
μ [Debye]			5.54479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97768871	Eh
Final Single Point Energy	-1579.997351
CPCM Dielectric	-0.02299195	Eh
Nuclear Repulsion	2161.84591849	Eh
Dispersion correction	-0.019662292	Eh

Report data

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