triflumizole_E_CONF157_gas

Title:	triflumizole_E_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211784
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_CONF157_gas
Cl	-4.662331	1.980460	-0.224444
F	-0.479002	-2.007595	1.478863
F	-2.556338	-2.496293	1.217483
F	-1.146395	-2.950391	-0.337594
O	2.468746	1.527469	0.628800
N	2.741560	-1.120667	-0.571113
N	0.543285	-0.694749	-0.940025
N	4.848020	-1.784258	-0.528117
C	1.565004	-0.462646	-0.236617
C	1.625737	0.461191	0.956527
C	2.531061	2.536577	1.616611
C	-0.669936	-0.058356	-0.721221
C	1.331877	3.472842	1.606761
C	-1.707951	-0.687491	-0.024591
C	-0.898553	1.203363	-1.264867
C	-2.934154	-0.055562	0.125063
C	2.889367	-2.030034	-1.600269
C	1.150373	4.200672	0.283394
C	3.972654	-1.020030	0.033493
C	-1.476290	-2.041709	0.578025
C	-2.118895	1.835237	-1.114061
C	-3.134482	1.201660	-0.417701
C	4.185515	-2.419083	-1.549957
H	1.991309	-0.094776	1.833317
H	0.608134	0.786939	1.193162
H	3.440131	3.102809	1.402343
H	2.655174	2.090389	2.613398
H	0.417069	2.931428	1.864316
H	1.478711	4.197298	2.412525
H	-0.105269	1.683727	-1.821681
H	-3.737863	-0.533647	0.666207
H	2.067119	-2.301452	-2.236889
H	1.001990	3.501728	-0.538677
H	0.285699	4.862754	0.315055
H	2.023715	4.808838	0.042781
H	4.163672	-0.359114	0.862309
H	-2.277577	2.817332	-1.537622
H	4.687463	-3.126255	-2.190183

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	1.725746
F2	C20	1.344342
F3	C20	1.334937
F4	C20	1.331500
O5	C11	1.413490
O5	C10	1.398220
N6	C9	1.388943
N6	C17	1.381288
N6	C19	1.375234
N7	C12	1.387363
N7	C9	1.261968
N8	C23	1.373344
N8	C19	1.290626
C9	C10	1.510217
C10	H24	1.100683
C10	H25	1.094360
C11	C13	1.521424
C11	H27	1.099123
C11	H26	1.092217
C12	C14	1.399493
C12	C15	1.392750
C13	C18	1.521177
C13	H28	1.093772
C13	H29	1.093459
C14	C20	1.500240
C14	C16	1.387553
C15	C21	1.382477
C15	H30	1.081707
C16	C22	1.383955
C16	H31	1.080440
C17	C23	1.354212
C17	H32	1.074730
C18	H35	1.091094
C18	H34	1.089503
C18	H33	1.089193
C19	H36	1.077141
C21	C22	1.384830
C21	H37	1.081247
C23	H38	1.077930

Total SCF energy

	Value	Units
Total Energy	-1579.95580829	Eh
Nuclear Repulsion	2163.52278748	Eh
Electronic Energy	-3743.47859577	Eh
One Electron Energy	-6468.64532472	Eh
Two Electron Energy	2725.16672895	Eh
Potential Energy	-3154.91065265	Eh
Kinetic Energy	1574.95484436	Eh
Virial Ratio	2.00317531
Dispersion correction	-0.019775245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.66088	-28.08517	-0.42430
y	27.08717	-25.59976	1.48741
z	2.62037	-2.11535	0.50503
μ [Debye]			4.13578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95580829	Eh
Final Single Point Energy	-1579.97558353
Nuclear Repulsion	2163.52278748	Eh
Dispersion correction	-0.019775245	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License