triflumizole_E_CONF202_octanol

Title:	triflumizole_E_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211598
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_CONF202_octanol
Cl	-5.072920	1.505555	0.603678
F	-1.228035	-3.075820	-0.130600
F	-2.685688	-2.503129	-1.598136
F	-0.647543	-1.859710	-1.808258
O	2.024721	2.033429	0.229169
N	2.608442	-0.883002	0.420209
N	0.356231	-0.787485	0.659607
N	4.771440	-1.312204	0.393094
C	1.393731	-0.233569	0.201435
C	1.452453	1.048952	-0.589114
C	1.973746	3.336333	-0.332765
C	-0.900963	-0.204568	0.591351
C	3.003783	3.583570	-1.420904
C	-1.927653	-0.827297	-0.128678
C	-1.192856	0.950811	1.313144
C	-3.207785	-0.293666	-0.131175
C	2.779236	-2.078911	1.087962
C	4.440853	3.509141	-0.930216
C	3.854442	-0.474560	0.027273
C	-1.624342	-2.067086	-0.913617
C	-2.470975	1.480010	1.321520
C	-3.470979	0.853854	0.597401
C	4.111532	-2.321463	1.053468
H	0.437860	1.322448	-0.899647
H	2.020220	0.875429	-1.512168
H	2.143418	4.022970	0.499889
H	0.965025	3.537389	-0.716256
H	2.851148	2.896773	-2.258944
H	2.807162	4.581718	-1.821879
H	-0.412424	1.431463	1.888372
H	-4.003480	-0.762025	-0.693181
H	1.953770	-2.627714	1.505308
H	4.689426	2.530232	-0.519079
H	5.143477	3.704813	-1.740973
H	4.629406	4.245975	-0.146998
H	4.024941	0.435927	-0.521990
H	-2.677679	2.375467	1.891524
H	4.638287	-3.165709	1.469291

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	1.729442
F2	C20	1.337056
F3	C20	1.336097
F4	C20	1.340718
O5	C11	1.419833
O5	C10	1.402238
N6	C9	1.394686
N6	C17	1.380313
N6	C19	1.368846
N7	C12	1.387439
N7	C9	1.262201
N8	C23	1.374837
N8	C19	1.294742
C9	C10	1.507739
C10	H25	1.097496
C10	H24	1.095733
C11	C13	1.518601
C11	H27	1.097728
C11	H26	1.092507
C12	C14	1.400116
C12	C15	1.393229
C13	C18	1.520357
C13	H28	1.094211
C13	H29	1.093499
C14	C20	1.498400
C14	C16	1.386905
C15	C21	1.383369
C15	H30	1.082122
C16	C22	1.384520
C16	H31	1.080898
C17	C23	1.354634
C17	H32	1.075526
C18	H35	1.091745
C18	H34	1.090548
C18	H33	1.090452
C19	H36	1.076915
C21	C22	1.384351
C21	H37	1.081422
C23	H38	1.078485

Solvation input


CPCM Dielectric	-0.02284663Eh
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	-1579.97715967	Eh
Nuclear Repulsion	2127.82652683	Eh
Electronic Energy	-3707.80368650	Eh
One Electron Energy	-6397.38043577	Eh
Two Electron Energy	2689.57674927	Eh
Potential Energy	-3154.90171608	Eh
Kinetic Energy	1574.92455641	Eh
Virial Ratio	2.00320816
Dispersion correction	-0.018712816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.44433	-39.04927	-0.60494
y	28.61486	-26.46767	2.14718
z	-0.75835	0.30601	-0.45234
μ [Debye]			5.78557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97715967	Eh
Final Single Point Energy	-1579.99587249
CPCM Dielectric	-0.02284663	Eh
Nuclear Repulsion	2127.82652683	Eh
Dispersion correction	-0.018712816	Eh

Report data

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