Triflumuron_CONF5_water

Title:	Triflumuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343356
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Triflumuron_CONF5_water
Cl	4.311760	-1.060063	1.960072
F	-7.418646	0.122374	0.037550
F	-5.799990	1.042601	1.122912
F	-5.956713	-1.090275	1.052058
O	-5.447729	0.007484	-0.819558
O	2.211761	1.659242	-0.236825
O	0.764161	-2.190058	-0.626019
N	0.109185	-0.001684	-0.549845
N	2.351014	-0.604156	-0.444350
C	-1.282740	-0.093573	-0.621988
C	-2.013434	-1.280198	-0.578329
C	-1.966198	1.119290	-0.736601
C	4.359852	0.698812	-0.119840
C	-4.054132	-0.029206	-0.729293
C	-3.399684	-1.241386	-0.634177
C	-3.345891	1.157895	-0.786012
C	2.876629	0.637399	-0.253856
C	1.010246	-1.001268	-0.543532
C	5.096931	-0.017085	0.820064
C	5.032716	1.577462	-0.966479
C	6.473391	0.122925	0.903861
C	6.408105	1.710797	-0.901373
C	7.126933	0.981283	0.034441
C	-6.132971	0.020170	0.334122
H	-1.530744	-2.239217	-0.494978
H	-1.410396	2.047791	-0.783844
H	0.488848	0.939575	-0.500893
H	-3.955628	-2.169071	-0.612141
H	-3.857990	2.105987	-0.880902
H	4.470379	2.148275	-1.693440
H	2.993903	-1.384823	-0.488096
H	7.030701	-0.429399	1.647744
H	6.915626	2.385660	-1.576223
H	8.201627	1.083748	0.099103

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	C19	1.733181
F2	C24	1.323390
F3	C24	1.333578
F4	C24	1.334012
O5	C24	1.341900
O5	C14	1.396999
O6	C17	1.219222
O7	C18	1.216792
N8	C10	1.396819
N8	H27	1.016124
N8	C18	1.345778
N9	C17	1.361623
N9	C18	1.401854
N9	H31	1.012255
C10	C11	1.394238
C10	C12	1.396885
C11	H25	1.076873
C11	C15	1.387917
C12	H26	1.083172
C12	C16	1.381117
C13	C20	1.393402
C13	C19	1.392556
C13	C17	1.490531
C14	C15	1.380844
C14	C16	1.383485
C15	H28	1.081739
C16	H29	1.081725
C19	C21	1.386098
C20	C22	1.383370
C20	H30	1.081907
C21	H32	1.081211
C21	C23	1.385564
C22	C23	1.387318
C22	H33	1.080944
C23	H34	1.081502

Solvation input


CPCM Dielectric	-0.03229656Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1672.75075894	Eh
Nuclear Repulsion	2069.43126729	Eh
Electronic Energy	-3742.18202623	Eh
One Electron Energy	-6410.15443788	Eh
Two Electron Energy	2667.97241165	Eh
Potential Energy	-3340.23767212	Eh
Kinetic Energy	1667.48691318	Eh
Virial Ratio	2.00315675
Dispersion correction	-0.014670613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.14451	-26.88904	3.25547
y	5.49563	-4.43944	1.05618
z	-9.78605	9.11999	-0.66606
μ [Debye]			8.86254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1672.75075894	Eh
Final Single Point Energy	-1672.76542955
CPCM Dielectric	-0.03229656	Eh
Nuclear Repulsion	2069.43126729	Eh
Dispersion correction	-0.014670613	Eh

Report data

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