triflumizole_E_CONF229_octanol

Title:	triflumizole_E_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211586
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_CONF229_octanol
Cl	-5.125052	1.463130	0.560144
F	-1.111736	-3.015562	-0.114310
F	-2.533057	-2.430766	-1.613422
F	-0.514471	-1.704372	-1.711196
O	2.207738	1.739476	-0.338098
N	2.557727	-0.955207	0.602492
N	0.322318	-0.760732	0.949193
N	3.984762	-2.337970	1.558764
C	1.333362	-0.349122	0.317139
C	1.349269	0.714858	-0.749172
C	2.393184	2.724614	-1.337075
C	-0.942740	-0.207241	0.795018
C	3.429407	3.724203	-0.871694
C	-1.898557	-0.797759	-0.040099
C	-1.308065	0.902525	1.552741
C	-3.183721	-0.278299	-0.113935
C	3.776603	-0.756035	-0.017991
C	3.642163	4.815681	-1.909728
C	2.757468	-1.926307	1.548053
C	-1.519916	-1.988557	-0.865820
C	-2.588192	1.420868	1.483465
C	-3.519645	0.825439	0.649314
C	4.632254	-1.614721	0.585583
H	0.330516	1.082314	-0.913991
H	1.677351	0.260998	-1.695625
H	1.441573	3.231150	-1.549765
H	2.720631	2.255017	-2.275466
H	3.110997	4.169084	0.074660
H	4.372436	3.205544	-0.679700
H	-0.581939	1.356152	2.214127
H	-3.925054	-0.724138	-0.761953
H	3.934372	-0.048070	-0.811086
H	3.970110	4.402115	-2.865393
H	2.725978	5.380458	-2.091555
H	4.403318	5.524499	-1.583461
H	1.959277	-2.276483	2.181580
H	-2.851162	2.283942	2.079753
H	5.680736	-1.754218	0.374807

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	1.729720
F2	C20	1.336457
F3	C20	1.334508
F4	C20	1.344002
O5	C11	1.415218
O5	C10	1.398497
N6	C9	1.395649
N6	C17	1.382146
N6	C19	1.370043
N7	C12	1.389422
N7	C9	1.261398
N8	C23	1.374560
N8	C19	1.294539
C9	C10	1.506428
C10	H25	1.099727
C10	H24	1.095467
C11	C13	1.513115
C11	H27	1.099236
C11	H26	1.098808
C12	C14	1.399899
C12	C15	1.392547
C13	C18	1.521218
C13	H29	1.093239
C13	H28	1.093110
C14	C20	1.497726
C14	C16	1.388142
C15	C21	1.382825
C15	H30	1.081882
C16	C22	1.383341
C16	H31	1.080867
C17	C23	1.354172
C17	H32	1.074758
C18	H33	1.091733
C18	H34	1.091526
C18	H35	1.090060
C19	H36	1.077538
C21	C22	1.384900
C21	H37	1.081485
C23	H38	1.078518

Solvation input


CPCM Dielectric	-0.02327402Eh
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	-1579.97928560	Eh
Nuclear Repulsion	2115.76798972	Eh
Electronic Energy	-3695.74727532	Eh
One Electron Energy	-6373.23540857	Eh
Two Electron Energy	2677.48813325	Eh
Potential Energy	-3154.90318115	Eh
Kinetic Energy	1574.92389556	Eh
Virial Ratio	2.00320993
Dispersion correction	-0.017699614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.97288	-38.07273	-0.09985
y	31.19586	-28.68881	2.50705
z	-5.24605	3.94026	-1.30579
μ [Debye]			7.18944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9792856	Eh
Final Single Point Energy	-1579.99698521
CPCM Dielectric	-0.02327402	Eh
Nuclear Repulsion	2115.76798972	Eh
Dispersion correction	-0.017699614	Eh

Report data

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