triflumizole_E_CONF8_gas

Title:	triflumizole_E_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211668
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_CONF8_gas
Cl	-4.929368	1.753526	0.326012
F	-2.649609	-2.777597	-0.555521
F	-0.687941	-2.234876	-1.245937
F	-0.988160	-2.813072	0.805043
O	2.196414	1.214726	-1.965299
N	2.699512	-0.819068	0.103237
N	0.553263	-0.387525	0.698606
N	4.284673	-1.779380	1.305989
C	1.441271	-0.307047	-0.196178
C	1.251414	0.262383	-1.590624
C	2.043749	2.499909	-1.399285
C	-0.730456	0.115040	0.549590
C	2.712790	2.679195	-0.044001
C	-1.794880	-0.703317	0.151953
C	-1.001330	1.438347	0.892371
C	-3.083633	-0.193219	0.084723
C	3.810409	-0.926350	-0.716562
C	2.624564	4.127741	0.416801
C	3.063851	-1.360095	1.314052
C	-1.532735	-2.137012	-0.204419
C	-2.284388	1.948200	0.822798
C	-3.323645	1.128717	0.415446
C	4.760936	-1.518086	0.045575
H	0.230913	0.654686	-1.666470
H	1.327467	-0.563481	-2.303680
H	0.978655	2.765541	-1.333650
H	2.495834	3.192566	-2.113459
H	2.253012	2.036509	0.710528
H	3.757700	2.369471	-0.114717
H	-0.189719	2.068540	1.231784
H	-3.907652	-0.819071	-0.225979
H	3.834749	-0.565571	-1.727766
H	1.588167	4.456298	0.515309
H	3.102892	4.261185	1.385863
H	3.115321	4.801768	-0.286558
H	2.372255	-1.410975	2.138613
H	-2.474816	2.978728	1.089028
H	5.769149	-1.771021	-0.240028

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	1.725321
F2	C20	1.334552
F3	C20	1.344624
F4	C20	1.331402
O5	C11	1.412577
O5	C10	1.392969
N6	C9	1.391037
N6	C17	1.384800
N6	C19	1.375328
N7	C12	1.386619
N7	C9	1.263200
N8	C23	1.372496
N8	C19	1.290841
C9	C10	1.518149
C10	H24	1.095936
C10	H25	1.093748
C11	C13	1.522023
C11	H26	1.099679
C11	H27	1.092794
C12	C14	1.400293
C12	C15	1.393561
C13	C18	1.522632
C13	H28	1.092591
C13	H29	1.092139
C14	C20	1.500401
C14	C16	1.387661
C15	C21	1.382399
C15	H30	1.082154
C16	C22	1.383654
C16	H31	1.080386
C17	C23	1.354439
C17	H32	1.073912
C18	H33	1.091683
C18	H35	1.090811
C18	H34	1.088892
C19	H36	1.077402
C21	C22	1.384754
C21	H37	1.081263
C23	H38	1.077979

Total SCF energy

	Value	Units
Total Energy	-1579.95453295	Eh
Nuclear Repulsion	2172.29294608	Eh
Electronic Energy	-3752.24747903	Eh
One Electron Energy	-6486.01907543	Eh
Two Electron Energy	2733.77159640	Eh
Potential Energy	-3154.90384847	Eh
Kinetic Energy	1574.94931552	Eh
Virial Ratio	2.00317802
Dispersion correction	-0.020797656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.34268	-33.55850	-0.21582
y	27.82770	-26.17057	1.65713
z	-2.12539	1.38928	-0.73611
μ [Debye]			4.64149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95453295	Eh
Final Single Point Energy	-1579.97533061
Nuclear Repulsion	2172.29294608	Eh
Dispersion correction	-0.020797656	Eh

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