triflumizole_E_CONF319_gas

Title:	triflumizole_E_CONF319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211711
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_CONF319_gas
Cl	-5.207954	1.349721	-0.413164
F	-0.778931	-2.606711	0.742630
F	-0.033654	-0.858029	1.752118
F	-1.972471	-1.644318	2.247150
O	2.258736	1.231459	0.777013
N	2.519275	-0.763921	-1.213411
N	0.252597	-0.738009	-1.180353
N	4.666656	-1.111169	-1.599374
C	1.322044	-0.121078	-0.920461
C	1.425359	1.268868	-0.337739
C	2.393413	2.481991	1.412748
C	-1.008577	-0.206216	-0.957809
C	3.341460	2.345606	2.585123
C	-1.749348	-0.540196	0.182558
C	-1.601337	0.603272	-1.924237
C	-3.039202	-0.056421	0.344629
C	2.636621	-2.070631	-1.646182
C	3.527354	3.670957	3.310042
C	3.793402	-0.244718	-1.209257
C	-1.133516	-1.418509	1.232217
C	-2.887411	1.085302	-1.763532
C	-3.602562	0.754599	-0.625257
C	3.959025	-2.256418	-1.869981
H	0.417533	1.619204	-0.083923
H	1.807937	1.953461	-1.113332
H	1.413226	2.842879	1.757994
H	2.775391	3.233928	0.704431
H	2.954389	1.591697	3.273941
H	4.305637	1.976947	2.227279
H	-1.045667	0.840495	-2.821833
H	-3.613752	-0.305622	1.225034
H	1.781112	-2.714233	-1.740715
H	4.213643	3.563938	4.148946
H	3.937520	4.436805	2.649789
H	2.583832	4.048452	3.707229
H	4.013667	0.764180	-0.905277
H	-3.330770	1.713283	-2.523896
H	4.450686	-3.153673	-2.209334

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	1.725235
F2	C20	1.333135
F3	C20	1.339452
F4	C20	1.336011
O5	C11	1.409300
O5	C10	1.392332
N6	C9	1.390118
N6	C17	1.381503
N6	C19	1.375859
N7	C12	1.386683
N7	C9	1.261691
N8	C23	1.373159
N8	C19	1.290543
C9	C10	1.510691
C10	H25	1.102986
C10	H24	1.096755
C11	C13	1.513888
C11	H27	1.101376
C11	H26	1.100092
C12	C14	1.400258
C12	C15	1.393061
C13	C18	1.522044
C13	H29	1.092520
C13	H28	1.092096
C14	C20	1.500822
C14	C16	1.387094
C15	C21	1.382811
C15	H30	1.081999
C16	C22	1.384127
C16	H31	1.080427
C17	C23	1.354014
C17	H32	1.074735
C18	H34	1.091189
C18	H35	1.091097
C18	H33	1.089131
C19	H36	1.076474
C21	C22	1.384368
C21	H37	1.081240
C23	H38	1.077941

Total SCF energy

	Value	Units
Total Energy	-1579.95633739	Eh
Nuclear Repulsion	2132.75666054	Eh
Electronic Energy	-3712.71299793	Eh
One Electron Energy	-6407.38638898	Eh
Two Electron Energy	2694.67339105	Eh
Potential Energy	-3154.90470201	Eh
Kinetic Energy	1574.94836463	Eh
Virial Ratio	2.00317977
Dispersion correction	-0.017772884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.13367	-34.58840	-0.45472
y	23.37190	-21.82200	1.54990
z	3.52886	-3.68937	-0.16052
μ [Debye]			4.12581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95633739	Eh
Final Single Point Energy	-1579.97411027
Nuclear Repulsion	2132.75666054	Eh
Dispersion correction	-0.017772884	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License