triflumizole_E_CONF66_water

Title:	triflumizole_E_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211352
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_CONF66_water
Cl	-4.736947	1.817874	-0.332668
F	0.080813	-1.265152	1.665907
F	-1.960721	-1.842367	1.991929
F	-0.838402	-2.732084	0.393283
O	0.936980	1.595391	0.290404
N	2.721636	-1.224275	-1.139720
N	0.508427	-0.734753	-1.200003
N	4.769099	-2.043972	-1.249407
C	1.645974	-0.409762	-0.766204
C	2.026288	0.747639	0.124422
C	0.813243	2.173426	1.576807
C	-0.688934	-0.086389	-0.937339
C	1.839583	3.257799	1.853994
C	-1.519622	-0.496814	0.111348
C	-1.157470	0.888535	-1.816210
C	-2.762975	0.094989	0.298704
C	2.655648	-2.339625	-1.950537
C	1.595159	3.910860	3.206128
C	4.027855	-1.104965	-0.749225
C	-1.064433	-1.579751	1.036650
C	-2.392457	1.477401	-1.634246
C	-3.187756	1.081292	-0.569748
C	3.919889	-2.820082	-2.004384
H	2.876130	1.270788	-0.329039
H	2.383327	0.333208	1.076792
H	0.869238	1.396489	2.350144
H	-0.194140	2.593333	1.614652
H	2.848373	2.835272	1.830434
H	1.792374	4.010187	1.062620
H	-0.536295	1.194091	-2.647037
H	-3.402897	-0.208159	1.115187
H	1.738837	-2.673850	-2.401316
H	0.612143	4.383046	3.248174
H	1.646743	3.182678	4.017475
H	2.338417	4.681200	3.410291
H	4.381742	-0.320397	-0.100606
H	-2.729939	2.242514	-2.319944
H	4.273257	-3.683422	-2.544285

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	1.731691
F2	C20	1.344070
F3	C20	1.335986
F4	C20	1.338986
O5	C11	1.415722
O5	C10	1.390261
N6	C9	1.399998
N6	C17	1.380501
N6	C19	1.368550
N7	C12	1.386738
N7	C9	1.260085
N8	C23	1.376043
N8	C19	1.296672
C9	C10	1.509116
C10	H25	1.098289
C10	H24	1.096149
C11	C13	1.518575
C11	H26	1.097641
C11	H27	1.092051
C12	C14	1.399370
C12	C15	1.393706
C13	C18	1.521347
C13	H28	1.093957
C13	H29	1.092973
C14	C20	1.495371
C14	C16	1.389698
C15	C21	1.380242
C15	H30	1.081433
C16	C22	1.381102
C16	H31	1.080761
C17	C23	1.353530
C17	H32	1.074919
C18	H34	1.091418
C18	H33	1.091351
C18	H35	1.089742
C19	H36	1.077724
C21	C22	1.386564
C21	H37	1.081422
C23	H38	1.077830

Solvation input


CPCM Dielectric	-0.02819725Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96535102	Eh
Nuclear Repulsion	2174.43109154	Eh
Electronic Energy	-3754.39644256	Eh
One Electron Energy	-6490.95824497	Eh
Two Electron Energy	2736.56180241	Eh
Potential Energy	-3154.88642851	Eh
Kinetic Energy	1574.92107749	Eh
Virial Ratio	2.00320287
Dispersion correction	-0.019204429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.79152	-26.40152	0.39000
y	22.83971	-20.97737	1.86233
z	5.41345	-5.03086	0.38259
μ [Debye]			4.93316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96535102	Eh
Final Single Point Energy	-1579.98455545
CPCM Dielectric	-0.02819725	Eh
Nuclear Repulsion	2174.43109154	Eh
Dispersion correction	-0.019204429	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License