Triflumuron_CONF5_gas

Title:	Triflumuron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343368
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_gas
Cl	4.189908	-0.934365	2.016355
F	-7.384636	0.003012	0.204942
F	-5.785631	1.049309	1.202169
F	-5.801355	-1.092076	1.175451
O	-5.449872	0.000839	-0.732047
O	2.236311	1.659241	-0.539315
O	0.738463	-2.189994	-0.572181
N	0.107600	0.010017	-0.682347
N	2.339732	-0.611400	-0.462016
C	-1.285730	-0.072257	-0.710522
C	-2.008881	-1.263919	-0.741831
C	-1.978661	1.139403	-0.705163
C	4.353378	0.697573	-0.162248
C	-4.063082	-0.020350	-0.706802
C	-3.394056	-1.228567	-0.736975
C	-3.359596	1.170684	-0.701922
C	2.876128	0.638886	-0.382833
C	0.989331	-1.009556	-0.577487
C	5.032725	0.034457	0.856931
C	5.080636	1.525025	-1.015350
C	6.405055	0.171770	1.002343
C	6.451001	1.653205	-0.887974
C	7.112910	0.972313	0.122966
C	-6.085506	-0.010334	0.448628
H	-1.505532	-2.215713	-0.763109
H	-1.431212	2.074298	-0.692884
H	0.511380	0.941178	-0.684178
H	-3.949929	-2.155959	-0.765516
H	-3.881723	2.117653	-0.701008
H	4.554749	2.068649	-1.788638
H	2.955460	-1.404349	-0.361806
H	6.910722	-0.341540	1.808094
H	6.999062	2.289333	-1.568934
H	8.183795	1.070907	0.238149

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	1.730093
F2	C24	1.321855
F3	C24	1.334388
F4	C24	1.333859
O5	C14	1.387182
O5	C24	1.340951
O6	C17	1.214486
O7	C18	1.206813
N8	H27	1.014940
N8	C10	1.396041
N8	C18	1.352026
N9	C17	1.362793
N9	C18	1.412602
N9	H31	1.008926
C10	C11	1.394269
C10	C12	1.395816
C11	H25	1.076905
C11	C15	1.385635
C12	H26	1.083457
C12	C16	1.381293
C13	C20	1.393328
C13	C19	1.392825
C13	C17	1.494781
C14	C15	1.381410
C14	C16	1.383285
C15	H28	1.081603
C16	H29	1.081373
C19	C21	1.386827
C20	C22	1.382228
C20	H30	1.081692
C21	H32	1.080935
C21	C23	1.383919
C22	C23	1.386989
C22	H33	1.081081
C23	H34	1.081565

Total SCF energy

	Value	Units
Total Energy	-1672.73990857	Eh
Nuclear Repulsion	2072.46606256	Eh
Electronic Energy	-3745.20597113	Eh
One Electron Energy	-6415.94245352	Eh
Two Electron Energy	2670.73648239	Eh
Potential Energy	-3340.29054205	Eh
Kinetic Energy	1667.55063348	Eh
Virial Ratio	2.00311191
Dispersion correction	-0.014612508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.14111	-27.48145	2.65966
y	5.35279	-4.69236	0.66043
z	-10.24726	9.89259	-0.35467
μ [Debye]			7.02371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1672.73990857	Eh
Final Single Point Energy	-1672.75452108
Nuclear Repulsion	2072.46606256	Eh
Dispersion correction	-0.014612508	Eh

Report data

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