triflumizole_E_CONF177_gas

Title:	triflumizole_E_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211770
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF177_gas
Cl	-4.887479	1.847646	-0.038925
F	-2.610118	-2.591104	1.257989
F	-1.224066	-2.961510	-0.340136
F	-0.542610	-2.046066	1.485291
O	2.313084	1.583013	0.645712
N	2.598751	-1.032420	-0.626583
N	0.382119	-0.644805	-0.918084
N	4.720297	-1.645767	-0.670695
C	1.420413	-0.403329	-0.243653
C	1.501140	0.494077	0.967529
C	2.421068	2.522240	1.691670
C	-0.840474	-0.045611	-0.652382
C	3.308184	3.665184	1.245281
C	-1.845074	-0.725312	0.045907
C	-1.115496	1.224691	-1.153435
C	-3.087372	-0.136996	0.234031
C	2.724703	-1.942040	-1.658531
C	2.770506	4.414679	0.034501
C	3.851520	-0.899991	-0.074861
C	-1.559488	-2.087094	0.606808
C	-2.354229	1.810408	-0.968455
C	-3.337652	1.125481	-0.274527
C	4.030639	-2.300734	-1.661474
H	1.896939	-0.079584	1.819450
H	0.488982	0.810964	1.244208
H	2.838792	2.046600	2.591069
H	1.425037	2.902107	1.964248
H	3.409881	4.348363	2.091989
H	4.311187	3.284377	1.037849
H	-0.345798	1.747878	-1.705124
H	-3.865307	-0.654279	0.776700
H	1.882371	-2.236939	-2.257629
H	2.717616	3.772112	-0.842389
H	1.769525	4.805560	0.223478
H	3.410513	5.260172	-0.214327
H	4.062099	-0.230298	0.742146
H	-2.552910	2.797194	-1.363407
H	4.521714	-2.999388	-2.319434

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	C22	1.725976
F2	C20	1.334873
F3	C20	1.331846
F4	C20	1.344417
O5	C11	1.409906
O5	C10	1.395923
N6	C9	1.389558
N6	C17	1.381372
N6	C19	1.375269
N7	C12	1.387215
N7	C9	1.261437
N8	C23	1.373409
N8	C19	1.290726
C9	C10	1.509575
C10	H24	1.100688
C10	H25	1.096099
C11	C13	1.514120
C11	H27	1.100307
C11	H26	1.099839
C12	C14	1.399579
C12	C15	1.392967
C13	C18	1.522113
C13	H29	1.092729
C13	H28	1.092699
C14	C20	1.500206
C14	C16	1.387375
C15	C21	1.382657
C15	H30	1.081906
C16	C22	1.383878
C16	H31	1.080395
C17	C23	1.354304
C17	H32	1.074899
C18	H34	1.091084
C18	H35	1.089212
C18	H33	1.088405
C19	H36	1.077187
C21	C22	1.384840
C21	H37	1.081299
C23	H38	1.078046

Total SCF energy

	Value	Units
Total Energy	-1579.95806005	Eh
Nuclear Repulsion	2134.92102021	Eh
Electronic Energy	-3714.87908025	Eh
One Electron Energy	-6411.51995507	Eh
Two Electron Energy	2696.64087482	Eh
Potential Energy	-3154.91155450	Eh
Kinetic Energy	1574.95349446	Eh
Virial Ratio	2.00317760
Dispersion correction	-0.018241794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.78620	-35.08129	-0.29509
y	28.37550	-26.93624	1.43926
z	1.23224	-0.72410	0.50814
μ [Debye]			3.95146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95806005	Eh
Final Single Point Energy	-1579.97630184
Nuclear Repulsion	2134.92102021	Eh
Dispersion correction	-0.018241794	Eh

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