triflumizole_E_CONF73_gas

Title:	triflumizole_E_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432935
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_CONF73_gas
Cl	-5.114794	1.544868	0.436592
F	-2.634539	-2.746933	-0.952723
F	-0.661451	-2.057575	-1.453303
F	-1.042228	-2.928761	0.477452
O	2.125460	1.549580	-1.494886
N	2.611243	-0.717998	0.257572
N	0.419326	-0.462322	0.786512
N	4.200192	-1.703639	1.434436
C	1.341972	-0.234320	-0.044274
C	1.202533	0.515993	-1.357378
C	1.924936	2.623817	-0.601993
C	-0.874437	0.016145	0.640411
C	3.015808	3.652961	-0.807750
C	-1.889142	-0.770755	0.082727
C	-1.206858	1.272047	1.144116
C	-3.191256	-0.294441	0.022605
C	3.744969	-0.730169	-0.536892
C	4.409850	3.128481	-0.493558
C	2.964606	-1.329874	1.437337
C	-1.559613	-2.132062	-0.455251
C	-2.502559	1.749105	1.080666
C	-3.492929	0.961946	0.517421
C	4.697158	-1.341440	0.207390
H	0.170361	0.875585	-1.444290
H	1.368501	-0.183708	-2.180924
H	1.947602	2.275272	0.442188
H	0.935394	3.072458	-0.768994
H	2.971459	4.027624	-1.833443
H	2.785505	4.503863	-0.161424
H	-0.432289	1.873975	1.600562
H	-3.977524	-0.895859	-0.410199
H	3.780563	-0.304935	-1.522498
H	4.694111	2.315260	-1.159133
H	5.154489	3.916993	-0.598660
H	4.470685	2.750827	0.528417
H	2.255639	-1.459830	2.238197
H	-2.740884	2.728434	1.472143
H	5.720192	-1.540397	-0.067974

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	1.725334
F2	C20	1.334545
F3	C20	1.344749
F4	C20	1.331297
O5	C11	1.411188
O5	C10	1.392482
N6	C19	1.375174
N6	C17	1.384433
N6	C9	1.391440
N7	C12	1.387119
N7	C9	1.262326
N8	C23	1.372518
N8	C19	1.290884
C9	C10	1.518768
C10	H25	1.093323
C10	H24	1.096467
C11	H26	1.101050
C11	C13	1.513762
C11	H27	1.099255
C12	C15	1.393382
C12	C14	1.399946
C13	H28	1.092879
C13	C18	1.522218
C13	H29	1.093074
C14	C16	1.387801
C14	C20	1.500389
C15	H30	1.081951
C15	C21	1.382191
C16	H31	1.080389
C16	C22	1.383603
C17	C23	1.354353
C17	H32	1.074016
C18	H34	1.089626
C18	H35	1.091218
C18	H33	1.088633
C19	H36	1.077450
C21	C22	1.384809
C21	H37	1.081267
C23	H38	1.077965

Total SCF energy

	Value	Units
Total Energy	-1579.95707227	Eh
Nuclear Repulsion	2156.00916419	Eh
Electronic Energy	-3735.96623646	Eh
One Electron Energy	-6453.53148520	Eh
Two Electron Energy	2717.56524874	Eh
Potential Energy	-3154.90845067	Eh
Kinetic Energy	1574.95137840	Eh
Virial Ratio	2.00317832
Dispersion correction	-0.020115215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.14530	-38.37254	-0.22723
y	27.52918	-25.87184	1.65735
z	-2.31271	1.69845	-0.61426
μ [Debye]			4.52964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95707227	Eh
Final Single Point Energy	-1579.97718748
Nuclear Repulsion	2156.00916419	Eh
Dispersion correction	-0.020115215	Eh

Report data

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