triflumizole_E_CONF9_gas

Title:	triflumizole_E_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432929
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF9_gas
Cl	-4.395998	2.134786	-0.399971
F	-0.001339	-1.393088	1.698456
F	-2.076124	-1.949183	1.702476
F	-0.767194	-2.702209	0.174927
O	1.116982	1.355499	0.771647
N	2.913974	-1.292508	-0.921698
N	0.749975	-0.651541	-1.113046
N	4.925326	-2.204512	-1.006761
C	1.849852	-0.472348	-0.534693
C	2.189589	0.515290	0.560168
C	1.107276	2.003871	2.023229
C	-0.440193	0.021146	-0.889180
C	-0.177595	2.794400	2.153602
C	-1.377756	-0.434588	0.043399
C	-0.778695	1.098423	-1.703990
C	-2.593218	0.219940	0.188662
C	2.852457	-2.296206	-1.865959
C	-0.321937	3.906829	1.125631
C	4.200784	-1.296665	-0.441991
C	-1.060055	-1.621720	0.900331
C	-1.987176	1.749788	-1.559678
C	-2.888789	1.314934	-0.601778
C	4.095930	-2.834651	-1.899202
H	3.093793	1.073270	0.271814
H	2.452278	-0.063527	1.459528
H	1.976042	2.671934	2.118623
H	1.177189	1.262798	2.831688
H	-1.024517	2.107177	2.083760
H	-0.202480	3.214230	3.162550
H	-0.071633	1.431426	-2.451391
H	-3.316818	-0.117352	0.916659
H	1.944278	-2.515587	-2.396969
H	0.498238	4.623557	1.196684
H	-0.337015	3.511399	0.111636
H	-1.251570	4.454413	1.277701
H	4.547205	-0.615542	0.319173
H	-2.226105	2.595954	-2.189131
H	4.446444	-3.646841	-2.515007

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	1.727589
F2	C20	1.345420
F3	C20	1.335315
F4	C20	1.333955
O5	C10	1.378826
O5	C11	1.409588
N6	C9	1.398138
N6	C19	1.373323
N6	C17	1.379428
N7	C9	1.255521
N7	C12	1.385324
N8	C19	1.291554
N8	C23	1.371650
C9	C10	1.513133
C10	H25	1.101310
C10	H24	1.100943
C11	H27	1.098946
C11	H26	1.100074
C11	C13	1.514208
C12	C15	1.392489
C12	C14	1.398721
C13	C18	1.521531
C13	H29	1.093093
C13	H28	1.092900
C14	C20	1.498182
C14	C16	1.388112
C15	H30	1.081405
C15	C21	1.380409
C16	H31	1.080436
C16	C22	1.382451
C17	C23	1.355453
C17	H32	1.074657
C18	H35	1.089583
C18	H34	1.088475
C18	H33	1.091529
C19	H36	1.078567
C21	H37	1.081339
C21	C22	1.385488
C23	H38	1.077835

Total SCF energy

	Value	Units
Total Energy	-1579.95407974	Eh
Nuclear Repulsion	2216.86619650	Eh
Electronic Energy	-3796.82027624	Eh
One Electron Energy	-6575.76121402	Eh
Two Electron Energy	2778.94093778	Eh
Potential Energy	-3154.91259176	Eh
Kinetic Energy	1574.95851202	Eh
Virial Ratio	2.00317187
Dispersion correction	-0.021413049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69171	-19.53379	0.15792
y	21.46517	-20.16336	1.30182
z	3.04121	-2.71018	0.33103
μ [Debye]			3.43777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95407974	Eh
Final Single Point Energy	-1579.97549279
Nuclear Repulsion	2216.8661965	Eh
Dispersion correction	-0.021413049	Eh

Report data

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