triflumizole_E_CONF328_octanol

Title:	triflumizole_E_CONF328_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432868
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF328_octanol
Cl	-5.296739	1.157879	0.702272
F	-0.309579	-0.887463	-2.071573
F	-1.060362	-2.691546	-1.170951
F	-2.304588	-1.555919	-2.500320
O	2.332584	1.514943	-0.289262
N	2.461427	-1.023942	0.861578
N	0.201714	-0.960786	0.758034
N	4.578097	-1.528473	1.217411
C	1.273470	-0.294826	0.782174
C	1.411279	1.204390	0.715062
C	2.607695	2.899808	-0.374972
C	-1.061828	-0.393417	0.721156
C	3.700120	3.127259	-1.397409
C	-1.910189	-0.649029	-0.364114
C	-1.555539	0.341267	1.796944
C	-3.208898	-0.163512	-0.370783
C	2.566906	-2.394239	0.727793
C	4.012777	4.607828	-1.551567
C	3.717002	-0.563076	1.157839
C	-1.397490	-1.446348	-1.525084
C	-2.853142	0.820962	1.797732
C	-3.671844	0.565657	0.711491
C	3.873701	-2.676568	0.941651
H	1.729618	1.581593	1.698447
H	0.429415	1.647054	0.512600
H	2.923091	3.285339	0.604932
H	1.699293	3.450140	-0.656839
H	4.600385	2.587941	-1.091090
H	3.391700	2.711575	-2.360209
H	-0.922226	0.521701	2.655948
H	-3.866436	-0.349503	-1.208259
H	1.721584	-3.014124	0.487230
H	4.809719	4.765960	-2.278337
H	3.141318	5.168159	-1.895082
H	4.338991	5.050010	-0.608260
H	3.935636	0.476691	1.332325
H	-3.216061	1.388345	2.644033
H	4.352010	-3.642787	0.913625

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	1.729478
F2	C20	1.339609
F3	C20	1.337753
F4	C20	1.336382
O5	C11	1.414526
O5	C10	1.397824
N6	C17	1.380847
N6	C19	1.369904
N6	C9	1.396122
N7	C9	1.262041
N7	C12	1.385571
N8	C23	1.374896
N8	C19	1.295000
C9	C10	1.507032
C10	H25	1.095901
C10	H24	1.100304
C11	C13	1.513441
C11	H26	1.099236
C11	H27	1.098867
C12	C14	1.401023
C12	C15	1.393137
C13	H28	1.093239
C13	C18	1.521053
C13	H29	1.093115
C14	C16	1.386512
C14	C20	1.498809
C15	H30	1.082372
C15	C21	1.383431
C16	C22	1.384674
C16	H31	1.080886
C17	H32	1.075499
C17	C23	1.353942
C18	H33	1.090099
C18	H34	1.091519
C18	H35	1.091682
C19	H36	1.076737
C21	H37	1.081600
C21	C22	1.383970
C23	H38	1.078492

Solvation input


CPCM Dielectric	-0.02563547Eh
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	-1579.97948549	Eh
Nuclear Repulsion	2111.37062883	Eh
Electronic Energy	-3691.35011432	Eh
One Electron Energy	-6364.74849855	Eh
Two Electron Energy	2673.39838423	Eh
Potential Energy	-3154.90330967	Eh
Kinetic Energy	1574.92382418	Eh
Virial Ratio	2.00321010
Dispersion correction	-0.017367558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.84234	-38.50733	-0.66499
y	27.12769	-24.87374	2.25396
z	5.18327	-4.12181	1.06147
μ [Debye]			6.55431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97948549	Eh
Final Single Point Energy	-1579.99685305
CPCM Dielectric	-0.02563547	Eh
Nuclear Repulsion	2111.37062883	Eh
Dispersion correction	-0.017367558	Eh

Report data

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