Triflumuron_CONF6_water

Title:	Triflumuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343355
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_CONF6_water
Cl	4.637602	-1.789959	-0.945566
F	-5.927480	1.380617	0.707479
F	-6.182782	-0.701965	1.147125
F	-7.448247	0.247728	-0.313953
O	-5.397288	-0.119114	-0.852204
O	2.287600	1.503106	-0.711948
O	0.619952	-1.709393	1.281213
N	0.105092	0.057421	-0.076145
N	2.288767	-0.363350	0.593516
C	-1.281871	-0.056117	-0.202781
C	-2.016594	-1.203819	0.089767
C	-1.944867	1.066259	-0.703300
C	4.374935	0.727252	0.057722
C	-4.024857	-0.090945	-0.597373
C	-3.390225	-1.215137	-0.106744
C	-3.311680	1.054557	-0.901367
C	2.892433	0.656400	-0.076948
C	0.936760	-0.731828	0.629044
C	5.242421	-0.304918	-0.288835
C	4.912997	1.930744	0.508777
C	6.614527	-0.153230	-0.167714
C	6.280964	2.085763	0.647119
C	7.129693	1.041312	0.309765
C	-6.214792	0.198537	0.162369
H	-1.542513	-2.099501	0.455276
H	-1.383154	1.961467	-0.940088
H	0.526253	0.874725	-0.509446
H	-3.949276	-2.116436	0.107168
H	-3.809360	1.928771	-1.299493
H	4.248330	2.744411	0.768072
H	2.876474	-0.975002	1.145613
H	7.276564	-0.959652	-0.451353
H	6.682375	3.020787	1.012298
H	8.200811	1.153939	0.408217

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	1.732757
F2	C24	1.333044
F3	C24	1.334793
F4	C24	1.323145
O5	C14	1.396173
O5	C24	1.341109
O6	C17	1.218999
O7	C18	1.217097
N8	H27	1.016421
N8	C10	1.397352
N8	C18	1.346060
N9	C17	1.361552
N9	H31	1.012091
N9	C18	1.401771
C10	C11	1.393780
C10	C12	1.396356
C11	H25	1.077310
C11	C15	1.387662
C12	H26	1.083045
C12	C16	1.381139
C13	C20	1.393325
C13	C17	1.490291
C13	C19	1.392124
C14	C15	1.381044
C14	C16	1.383188
C15	H28	1.081959
C16	H29	1.081869
C19	C21	1.385769
C20	C22	1.383656
C20	H30	1.082160
C21	H32	1.081231
C21	C23	1.385754
C22	H33	1.081090
C22	C23	1.387453
C23	H34	1.081513

Solvation input


CPCM Dielectric	-0.03302669Eh
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	-1672.75106786	Eh
Nuclear Repulsion	2067.69999244	Eh
Electronic Energy	-3740.45106030	Eh
One Electron Energy	-6406.69053022	Eh
Two Electron Energy	2666.23946992	Eh
Potential Energy	-3340.24314047	Eh
Kinetic Energy	1667.49207262	Eh
Virial Ratio	2.00315384
Dispersion correction	-0.014715109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.81150	-26.62996	3.18153
y	6.57587	-5.38894	1.18693
z	0.61989	-0.47834	0.14155
μ [Debye]			8.63875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1672.75106786	Eh
Final Single Point Energy	-1672.76578297
CPCM Dielectric	-0.03302669	Eh
Nuclear Repulsion	2067.69999244	Eh
Dispersion correction	-0.014715109	Eh

Report data

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