triflumizole_E_CONF210_gas

Title:	triflumizole_E_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211748
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_CONF210_gas
Cl	-4.567224	2.125317	0.029347
F	-2.552790	-2.378677	1.524169
F	-1.314009	-2.968278	-0.128371
F	-0.437931	-1.994698	1.580702
O	2.437367	1.616591	-0.050514
N	2.666296	-1.282709	-0.797010
N	0.445091	-0.825049	-0.924725
N	3.807822	-2.923944	-1.732901
C	1.560744	-0.531576	-0.414086
C	1.805842	0.554347	0.605575
C	2.758242	2.704618	0.789023
C	-0.709706	-0.109374	-0.644625
C	1.565125	3.564890	1.177569
C	-1.726767	-0.666860	0.138399
C	-0.909822	1.149343	-1.206909
C	-2.909422	0.026648	0.346727
C	3.998697	-1.051606	-0.510204
C	1.998662	4.738647	2.044942
C	2.627507	-2.433799	-1.545504
C	-1.511523	-2.008618	0.774275
C	-2.091570	1.838653	-1.004602
C	-3.088809	1.273298	-0.228111
C	4.672803	-2.069900	-1.097371
H	2.422237	0.155491	1.425068
H	0.843781	0.841274	1.042432
H	3.477292	3.307992	0.230557
H	3.273062	2.351196	1.695515
H	1.073822	3.926631	0.271235
H	0.821031	2.973452	1.717837
H	-0.130190	1.579758	-1.821088
H	-3.695886	-0.394722	0.956036
H	4.341716	-0.190727	0.033830
H	2.718576	5.374530	1.527298
H	1.148350	5.361967	2.317513
H	2.465517	4.400321	2.971395
H	1.694891	-2.846643	-1.893346
H	-2.234776	2.812943	-1.451119
H	5.737674	-2.237498	-1.104031

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	1.725669
F2	C20	1.335486
F3	C20	1.332190
F4	C20	1.342802
O5	C11	1.411236
O5	C10	1.399157
N6	C9	1.390351
N6	C17	1.382374
N6	C19	1.373592
N7	C12	1.387156
N7	C9	1.261571
N8	C23	1.371671
N8	C19	1.291706
C9	C10	1.509639
C10	H24	1.100272
C10	H25	1.094866
C11	C13	1.521369
C11	H27	1.100761
C11	H26	1.092235
C12	C14	1.399404
C12	C15	1.393046
C13	C18	1.522497
C13	H29	1.093327
C13	H28	1.092555
C14	C20	1.500328
C14	C16	1.386732
C15	C21	1.382970
C15	H30	1.081804
C16	C22	1.384469
C16	H31	1.080433
C17	C23	1.355030
C17	H32	1.074592
C18	H35	1.091207
C18	H33	1.091136
C18	H34	1.088969
C19	H36	1.077593
C21	C22	1.384576
C21	H37	1.081261
C23	H38	1.078000

Total SCF energy

	Value	Units
Total Energy	-1579.95522722	Eh
Nuclear Repulsion	2138.71967613	Eh
Electronic Energy	-3718.67490334	Eh
One Electron Energy	-6419.07235372	Eh
Two Electron Energy	2700.39745037	Eh
Potential Energy	-3154.90808384	Eh
Kinetic Energy	1574.95285662	Eh
Virial Ratio	2.00317620
Dispersion correction	-0.018694323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.29556	-31.97478	0.32078
y	29.58855	-27.45476	2.13378
z	4.40855	-3.48201	0.92654
μ [Debye]			5.96885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95522722	Eh
Final Single Point Energy	-1579.97392154
Nuclear Repulsion	2138.71967613	Eh
Dispersion correction	-0.018694323	Eh

Report data

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