Triflumuron_CONF3_water

Title:	Triflumuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343357
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_CONF3_water
Cl	4.757532	-1.826316	0.902391
F	-7.484702	0.042564	0.035112
F	-6.031781	-0.411620	-1.485964
F	-6.013572	1.507449	-0.536745
O	-5.449695	-0.284413	0.658632
O	2.239775	1.414883	0.832886
O	0.676404	-1.833262	-1.177259
N	0.085053	-0.045666	0.118177
N	2.299297	-0.441120	-0.480414
C	-1.304512	-0.175246	0.196803
C	-1.982542	0.877832	0.815061
C	-2.035393	-1.265717	-0.273255
C	4.351311	0.729770	0.047507
C	-4.066169	-0.228355	0.472306
C	-3.357562	0.858171	0.953529
C	-3.415929	-1.285026	-0.134221
C	2.873392	0.594147	0.191040
C	0.954568	-0.833179	-0.541381
C	5.273772	-0.275603	0.326941
C	4.828385	1.980773	-0.341422
C	6.635874	-0.048629	0.205043
C	6.185215	2.211832	-0.479756
C	7.088084	1.194594	-0.206088
C	-6.221196	0.208259	-0.321542
H	-1.427462	1.727702	1.192576
H	-1.555622	-2.107518	-0.743015
H	0.482735	0.769532	0.576726
H	-3.862761	1.678850	1.444805
H	-3.971376	-2.142414	-0.490314
H	4.124242	2.775032	-0.550729
H	2.902566	-1.039092	-1.031461
H	7.339354	-0.836113	0.437428
H	6.536072	3.184781	-0.794238
H	8.151580	1.366170	-0.302667

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	1.732731
F2	C24	1.323293
F3	C24	1.332669
F4	C24	1.333160
O5	C14	1.397141
O5	C24	1.341149
O6	C17	1.219444
O7	C18	1.217326
N8	H27	1.016349
N8	C10	1.397807
N8	C18	1.345827
N9	C17	1.360960
N9	C18	1.402043
N9	H31	1.012500
C10	C12	1.394370
C10	C11	1.396761
C11	C15	1.382114
C11	H25	1.083010
C12	C16	1.387654
C12	H26	1.076793
C13	C20	1.394229
C13	C17	1.491053
C13	C19	1.392764
C14	C16	1.381029
C14	C15	1.383560
C15	H28	1.081708
C16	H29	1.081868
C19	C21	1.386253
C20	C22	1.383298
C20	H30	1.081885
C21	H32	1.081211
C21	C23	1.385325
C22	H33	1.081032
C22	C23	1.387386
C23	H34	1.081568

Solvation input


CPCM Dielectric	-0.03232050Eh
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	-1672.75111177	Eh
Nuclear Repulsion	2065.10617569	Eh
Electronic Energy	-3737.85728747	Eh
One Electron Energy	-6401.48148424	Eh
Two Electron Energy	2663.62419678	Eh
Potential Energy	-3340.23310111	Eh
Kinetic Energy	1667.48198933	Eh
Virial Ratio	2.00315993
Dispersion correction	-0.014615194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.25875	-26.12865	3.13010
y	6.44561	-5.17138	1.27423
z	0.31626	-0.42362	-0.10736
μ [Debye]			8.59440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1672.75111177	Eh
Final Single Point Energy	-1672.76572697
CPCM Dielectric	-0.0323205	Eh
Nuclear Repulsion	2065.10617569	Eh
Dispersion correction	-0.014615194	Eh

Report data

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