triflumizole_E_CONF83_octanol

Title:	triflumizole_E_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211502
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_CONF83_octanol
Cl	-5.275637	1.354409	-0.470238
F	-2.216661	-1.899366	2.100721
F	-0.956988	-2.724189	0.571648
F	-0.238724	-1.117408	1.809141
O	2.436633	1.808728	0.336304
N	2.505687	-0.611779	-1.153500
N	0.246547	-0.638728	-1.010992
N	4.612942	-0.980730	-1.689274
C	1.300742	0.049287	-0.908029
C	1.384185	1.516199	-0.527790
C	2.287779	1.278837	1.642358
C	-1.026118	-0.114322	-0.844413
C	3.467035	1.712355	2.485059
C	-1.854738	-0.582475	0.183838
C	-1.548144	0.799592	-1.757616
C	-3.157705	-0.121524	0.301793
C	2.647393	-1.980394	-1.278377
C	3.595523	3.220764	2.636193
C	3.736292	-0.066929	-1.417592
C	-1.319092	-1.581117	1.163991
C	-2.849754	1.254106	-1.649620
C	-3.646405	0.792194	-0.616273
C	3.947777	-2.180292	-1.596747
H	0.418573	1.814566	-0.102088
H	1.528906	2.111016	-1.434059
H	2.243004	0.182740	1.616893
H	1.348020	1.634207	2.086724
H	3.345625	1.250507	3.467927
H	4.385793	1.294979	2.063353
H	-0.931830	1.144935	-2.577538
H	-3.798533	-0.468599	1.099876
H	1.827860	-2.658381	-1.118510
H	2.687813	3.656801	3.058573
H	4.420238	3.473885	3.303463
H	3.787321	3.712299	1.682334
H	3.924709	0.992843	-1.409279
H	-3.233160	1.962573	-2.371078
H	4.447968	-3.120730	-1.766412

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	1.729685
F2	C20	1.335805
F3	C20	1.337387
F4	C20	1.341059
O5	C11	1.417293
O5	C10	1.392795
N6	C9	1.396122
N6	C17	1.381587
N6	C19	1.371494
N7	C12	1.386516
N7	C9	1.263049
N8	C23	1.374756
N8	C19	1.295129
C9	C10	1.517687
C10	H24	1.096655
C10	H25	1.093652
C11	C13	1.512854
C11	H27	1.098588
C11	H26	1.097307
C12	C14	1.401099
C12	C15	1.393445
C13	C18	1.521397
C13	H29	1.093689
C13	H28	1.092737
C14	C20	1.498300
C14	C16	1.387124
C15	C21	1.382908
C15	H30	1.082302
C16	C22	1.384396
C16	H31	1.080767
C17	C23	1.353631
C17	H32	1.075573
C18	H33	1.092003
C18	H34	1.090630
C18	H35	1.090064
C19	H36	1.076423
C21	C22	1.384132
C21	H37	1.081401
C23	H38	1.078611

Solvation input


CPCM Dielectric	-0.02293984Eh
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	-1579.97947787	Eh
Nuclear Repulsion	2148.87631988	Eh
Electronic Energy	-3728.85579775	Eh
One Electron Energy	-6439.39860216	Eh
Two Electron Energy	2710.54280441	Eh
Potential Energy	-3154.90265862	Eh
Kinetic Energy	1574.92318074	Eh
Virial Ratio	2.00321050
Dispersion correction	-0.019168505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.07342	-36.03567	-0.96225
y	19.39875	-17.97433	1.42442
z	3.55520	-3.59477	-0.03957
μ [Debye]			4.37046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97947787	Eh
Final Single Point Energy	-1579.99864638
CPCM Dielectric	-0.02293984	Eh
Nuclear Repulsion	2148.87631988	Eh
Dispersion correction	-0.019168505	Eh

Report data

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