triflumizole_E_CONF312_octanol

Title:	triflumizole_E_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211561
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_CONF312_octanol
Cl	-5.326044	1.027944	0.736115
F	-0.044130	-0.189647	-1.919992
F	-0.775615	-2.190830	-1.625723
F	-1.949775	-0.768691	-2.724767
O	2.234136	1.350647	-0.258604
N	2.423611	-1.180984	0.909999
N	0.158122	-1.134986	0.868270
N	4.554146	-1.653037	1.222840
C	1.227445	-0.466520	0.850787
C	1.346237	1.032913	0.770533
C	2.447413	2.741317	-0.393815
C	-1.102654	-0.554912	0.812000
C	3.549644	2.980043	-1.403296
C	-1.809874	-0.471583	-0.393577
C	-1.726716	-0.136844	1.984842
C	-3.108118	0.019451	-0.414321
C	2.548105	-2.548562	0.766437
C	3.778154	4.466789	-1.629717
C	3.676789	-0.701431	1.186330
C	-1.148948	-0.907129	-1.665426
C	-3.019410	0.354052	1.967673
C	-3.704001	0.426170	0.766065
C	3.862914	-2.811192	0.955600
H	1.688143	1.414992	1.744430
H	0.351962	1.462754	0.604131
H	2.724909	3.179686	0.575233
H	1.520788	3.237355	-0.714905
H	4.472031	2.512220	-1.048710
H	3.290540	2.496858	-2.349067
H	-1.194346	-0.210409	2.923919
H	-3.658856	0.088886	-1.341754
H	1.709059	-3.180993	0.536365
H	2.886622	4.952308	-2.030895
H	4.043925	4.978402	-0.702628
H	4.588955	4.635182	-2.338569
H	3.881922	0.341245	1.361879
H	-3.485090	0.675171	2.889448
H	4.356967	-3.768975	0.911722

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	1.730333
F2	C20	1.341718
F3	C20	1.337476
F4	C20	1.335175
O5	C11	1.413412
O5	C10	1.395866
N6	C9	1.394553
N6	C17	1.380717
N6	C19	1.369958
N7	C12	1.388959
N7	C9	1.261192
N8	C23	1.374970
N8	C19	1.294852
C9	C10	1.506271
C10	H24	1.100618
C10	H25	1.095918
C11	C13	1.513590
C11	H26	1.099193
C11	H27	1.098993
C12	C14	1.400186
C12	C15	1.392764
C13	C18	1.521150
C13	H28	1.093338
C13	H29	1.093200
C14	C20	1.498040
C14	C16	1.388158
C15	C21	1.382871
C15	H30	1.081987
C16	C22	1.383404
C16	H31	1.080863
C17	C23	1.354061
C17	H32	1.075593
C18	H34	1.091731
C18	H33	1.091559
C18	H35	1.090058
C19	H36	1.077066
C21	C22	1.384820
C21	H37	1.081501
C23	H38	1.078593

Solvation input


CPCM Dielectric	-0.02463017Eh
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	-1579.97898523	Eh
Nuclear Repulsion	2133.22364094	Eh
Electronic Energy	-3713.20262616	Eh
One Electron Energy	-6408.49999331	Eh
Two Electron Energy	2695.29736715	Eh
Potential Energy	-3154.90559474	Eh
Kinetic Energy	1574.92660951	Eh
Virial Ratio	2.00320801
Dispersion correction	-0.017881250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.18244	-35.95809	-0.77565
y	22.74592	-20.84043	1.90549
z	5.91135	-4.79019	1.12116
μ [Debye]			5.95537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97898523	Eh
Final Single Point Energy	-1579.99686648
CPCM Dielectric	-0.02463017	Eh
Nuclear Repulsion	2133.22364094	Eh
Dispersion correction	-0.017881250	Eh

Report data

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