triflumizole_E_CONF153_octanol

Title:	triflumizole_E_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211632
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_CONF153_octanol
Cl	-4.764720	1.844631	-0.364202
F	-1.068771	-2.961167	-0.202749
F	-0.444674	-1.889283	1.554561
F	-2.498837	-2.473534	1.321825
O	2.457651	1.610777	0.491842
N	2.731198	-1.060514	-0.619308
N	0.518630	-0.704313	-0.965468
N	4.834961	-1.717400	-0.552354
C	1.542975	-0.410027	-0.290382
C	1.602981	0.564207	0.859112
C	2.748008	2.508102	1.550921
C	-0.709801	-0.085890	-0.767045
C	1.569689	3.366894	1.978511
C	-1.721474	-0.705287	-0.024366
C	-0.979923	1.133053	-1.383756
C	-2.967709	-0.107436	0.100242
C	2.884736	-1.991198	-1.627921
C	0.948859	4.157135	0.837457
C	3.952138	-0.941844	-0.008931
C	-1.438721	-2.008249	0.657765
C	-2.220824	1.731592	-1.262220
C	-3.208197	1.105721	-0.520033
C	4.181086	-2.376945	-1.566246
H	1.957286	0.042347	1.759473
H	0.589182	0.912000	1.077935
H	3.553572	3.144162	1.178324
H	3.141528	1.956200	2.415150
H	0.806943	2.759698	2.474755
H	1.943315	4.051561	2.744861
H	-0.210717	1.609627	-1.976860
H	-3.751636	-0.575992	0.678312
H	2.073714	-2.282088	-2.271581
H	0.160405	4.816004	1.202491
H	1.691025	4.780672	0.334684
H	0.502320	3.506794	0.083976
H	4.133948	-0.277540	0.819149
H	-2.409656	2.680219	-1.746076
H	4.685149	-3.096147	-2.192419

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	1.730039
F2	C20	1.336189
F3	C20	1.344070
F4	C20	1.334658
O5	C11	1.418149
O5	C10	1.400235
N6	C9	1.393987
N6	C17	1.380959
N6	C19	1.370160
N7	C12	1.389554
N7	C9	1.261597
N8	C23	1.374965
N8	C19	1.294671
C9	C10	1.508002
C10	H24	1.099327
C10	H25	1.093907
C11	C13	1.519471
C11	H27	1.098338
C11	H26	1.091941
C12	C14	1.399538
C12	C15	1.392523
C13	C18	1.520498
C13	H28	1.093950
C13	H29	1.093461
C14	C20	1.497652
C14	C16	1.387824
C15	C21	1.383060
C15	H30	1.081930
C16	C22	1.383592
C16	H31	1.080857
C17	C23	1.353931
C17	H32	1.075487
C18	H34	1.091966
C18	H35	1.090905
C18	H33	1.090421
C19	H36	1.077066
C21	C22	1.384724
C21	H37	1.081512
C23	H38	1.078621

Solvation input


CPCM Dielectric	-0.02276870Eh
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	-1579.97810168	Eh
Nuclear Repulsion	2158.38226350	Eh
Electronic Energy	-3738.36036519	Eh
One Electron Energy	-6458.44786012	Eh
Two Electron Energy	2720.08749494	Eh
Potential Energy	-3154.90361676	Eh
Kinetic Energy	1574.92551507	Eh
Virial Ratio	2.00320814
Dispersion correction	-0.019451492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.87324	-28.45925	-0.58602
y	26.89095	-25.03682	1.85414
z	4.04286	-3.27742	0.76544
μ [Debye]			5.31177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97810168	Eh
Final Single Point Energy	-1579.99755318
CPCM Dielectric	-0.0227687	Eh
Nuclear Repulsion	2158.3822635	Eh
Dispersion correction	-0.019451492	Eh

Report data

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