triflumizole_E_CONF131_octanol

Title:	triflumizole_E_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211644
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_CONF131_octanol
Cl	-5.324515	0.960610	0.850899
F	-0.803921	-2.435026	-1.246990
F	-2.100913	-1.266292	-2.493929
F	-0.166547	-0.506773	-1.955890
O	2.334575	2.019446	0.303650
N	2.550183	-0.705887	1.018007
N	0.291258	-0.836354	0.892316
N	4.029677	-2.329305	0.824958
C	1.300676	-0.081651	0.975473
C	1.291935	1.434813	1.016970
C	2.242907	1.870136	-1.101953
C	-1.010465	-0.353629	0.861016
C	3.419649	2.574336	-1.742129
C	-1.810561	-0.543647	-0.272731
C	-1.579880	0.230445	1.990334
C	-3.134955	-0.130826	-0.274738
C	3.750560	-0.201513	1.480479
C	3.390060	2.444295	-3.257042
C	2.791077	-2.000005	0.640752
C	-1.222857	-1.188913	-1.490821
C	-2.902212	0.635497	1.995465
C	-3.671425	0.455323	0.858784
C	4.637348	-1.218694	1.358752
H	1.383580	1.758944	2.057684
H	0.313582	1.782407	0.663133
H	1.297101	2.295059	-1.464908
H	2.253210	0.809382	-1.386514
H	3.409648	3.630230	-1.459384
H	4.348175	2.147952	-1.353068
H	-0.983048	0.354055	2.884729
H	-3.755761	-0.262233	-1.149772
H	3.870244	0.794539	1.865135
H	3.423877	1.399305	-3.570751
H	2.488081	2.888450	-3.682070
H	4.245293	2.947727	-3.708214
H	2.015364	-2.623765	0.227588
H	-3.322504	1.087493	2.883559
H	5.682338	-1.213281	1.625739

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	1.728607
F2	C20	1.337071
F3	C20	1.335363
F4	C20	1.340670
O5	C11	1.416480
O5	C10	1.392020
N6	C9	1.397407
N6	C17	1.381730
N6	C19	1.369340
N7	C12	1.388699
N7	C9	1.263098
N8	C23	1.373920
N8	C19	1.294797
C9	C10	1.517057
C10	H25	1.096903
C10	H24	1.093867
C11	C13	1.513422
C11	H26	1.098565
C11	H27	1.098308
C12	C14	1.400587
C12	C15	1.393103
C13	C18	1.520772
C13	H29	1.093313
C13	H28	1.093141
C14	C20	1.498502
C14	C16	1.387244
C15	C21	1.382988
C15	H30	1.082326
C16	C22	1.384284
C16	H31	1.080904
C17	C23	1.354942
C17	H32	1.074432
C18	H33	1.091586
C18	H34	1.091553
C18	H35	1.090148
C19	H36	1.077735
C21	C22	1.384267
C21	H37	1.081507
C23	H38	1.078571

Solvation input


CPCM Dielectric	-0.02366437Eh
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	-1579.97884831	Eh
Nuclear Repulsion	2152.57311076	Eh
Electronic Energy	-3732.55195907	Eh
One Electron Energy	-6446.81293196	Eh
Two Electron Energy	2714.26097290	Eh
Potential Energy	-3154.90497622	Eh
Kinetic Energy	1574.92612791	Eh
Virial Ratio	2.00320823
Dispersion correction	-0.019163341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.98862	-35.55384	-0.56522
y	19.39257	-17.11308	2.27949
z	-0.95156	1.82905	0.87749
μ [Debye]			6.37253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97884831	Eh
Final Single Point Energy	-1579.99801165
CPCM Dielectric	-0.02366437	Eh
Nuclear Repulsion	2152.57311076	Eh
Dispersion correction	-0.019163341	Eh

Report data

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