Triflumuron_CONF5_octanol

Title:	Triflumuron_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343362
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_octanol
Cl	4.149903	-0.870012	2.047450
F	-7.416829	0.042587	0.101143
F	-5.808159	0.987793	1.180518
F	-5.932130	-1.147219	1.111900
O	-5.450096	-0.042044	-0.761034
O	2.220489	1.719565	-0.281978
O	0.782874	-2.121276	-0.823794
N	0.107767	0.050458	-0.586738
N	2.357119	-0.538870	-0.547607
C	-1.283375	-0.059234	-0.640753
C	-1.991050	-1.260689	-0.600990
C	-1.993171	1.141024	-0.725341
C	4.361142	0.731370	-0.140792
C	-4.059539	-0.049263	-0.693796
C	-3.377972	-1.249058	-0.629104
C	-3.374653	1.151719	-0.748459
C	2.878957	0.696644	-0.311132
C	1.018223	-0.940620	-0.666165
C	5.031741	0.050493	0.871504
C	5.097020	1.527529	-1.014594
C	6.409411	0.133658	0.995944
C	6.474864	1.605924	-0.906715
C	7.128848	0.905055	0.096664
C	-6.127900	-0.039296	0.393526
H	-1.485635	-2.210223	-0.541543
H	-1.458331	2.082195	-0.771219
H	0.480529	0.992067	-0.500137
H	-3.915348	-2.188198	-0.609498
H	-3.907301	2.090909	-0.821909
H	4.583759	2.074968	-1.795062
H	3.002987	-1.314675	-0.627880
H	6.916139	-0.395131	1.792031
H	7.035640	2.216018	-1.601950
H	8.205114	0.963034	0.191306

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	1.734306
F2	C24	1.324209
F3	C24	1.332855
F4	C24	1.334871
O5	C24	1.338818
O5	C14	1.392200
O6	C17	1.216880
O7	C18	1.214160
N8	H27	1.016405
N8	C10	1.396505
N8	C18	1.348137
N9	C17	1.361885
N9	C18	1.402890
N9	H31	1.012651
C10	C11	1.394948
C10	C12	1.396991
C11	H25	1.077308
C11	C15	1.387256
C12	H26	1.083495
C12	C16	1.381717
C13	C20	1.392449
C13	C19	1.392135
C13	C17	1.492345
C14	C15	1.381386
C14	C16	1.383624
C15	H28	1.082193
C16	H29	1.082214
C19	C21	1.385776
C20	C22	1.384282
C20	H30	1.082708
C21	H32	1.081733
C21	C23	1.386127
C22	C23	1.387689
C22	H33	1.081682
C23	H34	1.081974

Solvation input


CPCM Dielectric	-0.02750391Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1672.76007631	Eh
Nuclear Repulsion	2070.51738127	Eh
Electronic Energy	-3743.27745758	Eh
One Electron Energy	-6412.29787216	Eh
Two Electron Energy	2669.02041458	Eh
Potential Energy	-3340.24652235	Eh
Kinetic Energy	1667.48644604	Eh
Virial Ratio	2.00316262
Dispersion correction	-0.014749670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.52043	-27.33892	3.18151
y	5.16995	-4.25602	0.91392
z	-10.11112	9.52325	-0.58786
μ [Debye]			8.54545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1672.76007631	Eh
Final Single Point Energy	-1672.77482598
CPCM Dielectric	-0.02750391	Eh
Nuclear Repulsion	2070.51738127	Eh
Dispersion correction	-0.014749670	Eh

Report data

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