Triflumuron_CONF11_gas

Title:	Triflumuron_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343370
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_CONF11_gas
Cl	4.283781	2.550920	-1.048936
F	-7.415680	-0.324120	-0.274569
F	-5.896481	1.038291	-0.960945
F	-6.014010	0.534615	1.118433
O	-5.385707	-1.033847	-0.330577
O	2.353463	0.159873	-1.216193
O	0.620732	-1.079914	2.330763
N	0.131637	-0.542494	0.157859
N	2.310026	-0.474444	0.971848
C	-1.256955	-0.687642	0.112185
C	-1.869154	-0.411793	-1.111383
C	-2.049787	-1.083064	1.188898
C	4.416926	0.029269	-0.047721
C	-4.014218	-0.885694	-0.180025
C	-3.239073	-0.508042	-1.261969
C	-3.423933	-1.177070	1.034586
C	2.932970	-0.072959	-0.178757
C	0.943332	-0.728962	1.221920
C	5.113432	1.164897	-0.455239
C	5.135684	-1.053266	0.453644
C	6.494865	1.217344	-0.349704
C	6.516411	-1.013522	0.542976
C	7.193352	0.127776	0.143586
C	-6.155813	0.041376	-0.112576
H	-1.266668	-0.113097	-1.960876
H	-1.609417	-1.313698	2.144281
H	0.587065	-0.226714	-0.692768
H	-3.694853	-0.299732	-2.220085
H	-4.032759	-1.492556	1.871093
H	4.607988	-1.950752	0.752674
H	2.871539	-0.568375	1.804738
H	7.018487	2.112551	-0.654633
H	7.058679	-1.868621	0.921723
H	8.271459	0.176045	0.215258

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	1.721005
F2	C24	1.321777
F3	C24	1.334475
F4	C24	1.333708
O5	C14	1.387659
O5	C24	1.340407
O6	C17	1.210914
O7	C18	1.206968
N8	C10	1.396904
N8	H27	1.015233
N8	C18	1.351238
N9	H31	1.008873
N9	C18	1.412504
N9	C17	1.368628
C10	C12	1.394364
C10	C11	1.395707
C11	C15	1.381527
C11	H25	1.083442
C12	C16	1.385975
C12	H26	1.076975
C13	C19	1.393141
C13	C20	1.392789
C13	C17	1.493234
C14	C15	1.383500
C14	C16	1.381527
C15	H28	1.081256
C16	H29	1.081640
C19	C21	1.386451
C20	C22	1.384185
C20	H30	1.083219
C21	C23	1.385055
C21	H32	1.080998
C22	H33	1.081063
C22	C23	1.385757
C23	H34	1.081564

Total SCF energy

	Value	Units
Total Energy	-1672.73849914	Eh
Nuclear Repulsion	2061.18817009	Eh
Electronic Energy	-3733.92666922	Eh
One Electron Energy	-6393.43993382	Eh
Two Electron Energy	2659.51326459	Eh
Potential Energy	-3340.28627012	Eh
Kinetic Energy	1667.54777098	Eh
Virial Ratio	2.00311279
Dispersion correction	-0.014331969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.70120	-28.06909	2.63211
y	-9.85484	9.53100	-0.32384
z	3.53376	-3.51341	0.02035
μ [Debye]			6.74094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1672.73849914	Eh
Final Single Point Energy	-1672.75283111
Nuclear Repulsion	2061.18817009	Eh
Dispersion correction	-0.014331969	Eh

Report data

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