triflumizole_E_CONF184_octanol

Title:	triflumizole_E_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211609
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_CONF184_octanol
Cl	-4.700958	1.760097	1.038105
F	-0.260315	-1.097165	-2.003365
F	-1.100607	-2.668874	-0.800911
F	-2.353852	-1.548629	-2.134689
O	1.092869	1.928059	0.145223
N	2.789593	-1.288524	0.639498
N	0.570148	-0.856384	0.719539
N	3.830038	-3.213339	0.911572
C	1.723917	-0.380195	0.563613
C	2.151251	1.049029	0.296501
C	0.614610	2.138782	-1.176783
C	-0.631518	-0.175594	0.768190
C	1.017669	3.504350	-1.698452
C	-1.621422	-0.459566	-0.180991
C	-0.946901	0.681183	1.822769
C	-2.870313	0.144970	-0.102713
C	4.138010	-1.036061	0.475898
C	2.518509	3.689555	-1.862510
C	2.674712	-2.626624	0.900257
C	-1.333979	-1.439873	-1.276637
C	-2.191138	1.271559	1.912221
C	-3.144187	1.009707	0.939242
C	4.752680	-2.231988	0.645378
H	2.815639	1.046903	-0.576168
H	2.756281	1.380018	1.147877
H	-0.475438	2.061765	-1.144513
H	0.973118	1.355497	-1.853426
H	0.521837	3.642266	-2.663319
H	0.614535	4.275626	-1.036000
H	-0.207380	0.881548	2.586228
H	-3.631723	-0.057618	-0.842645
H	4.541935	-0.062541	0.260262
H	2.941646	2.948960	-2.544272
H	2.746607	4.674485	-2.271359
H	3.048039	3.611328	-0.911553
H	1.718157	-3.092406	1.069811
H	-2.411901	1.936843	2.735854
H	5.809280	-2.441495	0.591514

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	1.731010
F2	C20	1.341021
F3	C20	1.338365
F4	C20	1.337244
O5	C11	1.421561
O5	C10	1.384107
N6	C9	1.402314
N6	C17	1.381568
N6	C19	1.368103
N7	C12	1.381971
N7	C9	1.257876
N8	C23	1.373018
N8	C19	1.295817
C9	C10	1.515468
C10	H24	1.096799
C10	H25	1.095653
C11	C13	1.516368
C11	H27	1.095404
C11	H26	1.093242
C12	C14	1.400534
C12	C15	1.394873
C13	C18	1.521097
C13	H29	1.093721
C13	H28	1.093544
C14	C20	1.498021
C14	C16	1.389719
C15	C21	1.380098
C15	H30	1.081622
C16	C22	1.381466
C16	H31	1.080873
C17	C23	1.355280
C17	H32	1.075823
C18	H33	1.091936
C18	H35	1.091256
C18	H34	1.090538
C19	H36	1.077357
C21	C22	1.386924
C21	H37	1.081532
C23	H38	1.078517

Solvation input


CPCM Dielectric	-0.02516626Eh
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	-1579.97413870	Eh
Nuclear Repulsion	2179.88758758	Eh
Electronic Energy	-3759.86172628	Eh
One Electron Energy	-6501.73281167	Eh
Two Electron Energy	2741.87108539	Eh
Potential Energy	-3154.90154356	Eh
Kinetic Energy	1574.92740486	Eh
Virial Ratio	2.00320442
Dispersion correction	-0.020123803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.65021	-29.60380	1.04640
y	23.31459	-20.75275	2.56184
z	-1.80004	1.71071	-0.08932
μ [Debye]			7.03760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9741387	Eh
Final Single Point Energy	-1579.9942625
CPCM Dielectric	-0.02516626	Eh
Nuclear Repulsion	2179.88758758	Eh
Dispersion correction	-0.020123803	Eh

Report data

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