triflumizole_E_CONF173_gas

Title:	triflumizole_E_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211773
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_CONF173_gas
Cl	-4.653252	1.982760	-0.109872
F	-1.335711	-3.026194	-0.554523
F	-0.662139	-2.323544	1.366349
F	-2.754341	-2.671063	1.017493
O	2.416635	1.744866	0.048192
N	2.730531	-1.170490	-0.579949
N	0.499527	-0.801132	-0.757505
N	4.849012	-1.772037	-0.746475
C	1.595744	-0.439971	-0.246669
C	1.793913	0.694186	0.731232
C	2.732587	2.857884	0.856928
C	-0.689087	-0.118960	-0.557181
C	1.534294	3.714766	1.236685
C	-1.789537	-0.784637	-0.003337
C	-0.848016	1.199554	-0.980818
C	-3.003416	-0.131467	0.139285
C	2.751113	-2.336198	-1.319467
C	1.969785	4.945176	2.020602
C	4.039256	-0.885716	-0.271556
C	-1.635262	-2.206685	0.453311
C	-2.062163	1.848727	-0.847561
C	-3.135612	1.180716	-0.284527
C	4.057936	-2.684490	-1.399850
H	2.401032	0.343605	1.579212
H	0.816920	0.975488	1.137295
H	3.439048	3.453839	0.275263
H	3.260566	2.533381	1.766370
H	1.007455	4.015742	0.327791
H	0.820797	3.140480	1.833851
H	-0.007797	1.713773	-1.428710
H	-3.852934	-0.635262	0.577023
H	1.846774	-2.788635	-1.684215
H	2.480708	4.671047	2.944851
H	2.652568	5.567105	1.439887
H	1.114996	5.562787	2.291726
H	4.331812	-0.005286	0.276423
H	-2.170960	2.870802	-1.183263
H	4.482071	-3.546541	-1.888589

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	1.725401
F2	C20	1.333062
F3	C20	1.339501
F4	C20	1.336520
O5	C11	1.411626
O5	C10	1.399377
N6	C9	1.390135
N6	C17	1.380647
N6	C19	1.374396
N7	C12	1.385024
N7	C9	1.262174
N8	C23	1.373052
N8	C19	1.291053
C9	C10	1.510587
C10	H24	1.100259
C10	H25	1.094775
C11	C13	1.521305
C11	H27	1.100522
C11	H26	1.092055
C12	C14	1.400307
C12	C15	1.393989
C13	C18	1.522527
C13	H29	1.093384
C13	H28	1.092810
C14	C20	1.501515
C14	C16	1.385812
C15	C21	1.383234
C15	H30	1.082126
C16	C22	1.385250
C16	H31	1.080326
C17	C23	1.354827
C17	H32	1.074974
C18	H33	1.091066
C18	H34	1.090971
C18	H35	1.088860
C19	H36	1.077510
C21	C22	1.384030
C21	H37	1.081282
C23	H38	1.077909

Total SCF energy

	Value	Units
Total Energy	-1579.95599866	Eh
Nuclear Repulsion	2127.83119590	Eh
Electronic Energy	-3707.78719456	Eh
One Electron Energy	-6397.32039527	Eh
Two Electron Energy	2689.53320070	Eh
Potential Energy	-3154.90813653	Eh
Kinetic Energy	1574.95213787	Eh
Virial Ratio	2.00317715
Dispersion correction	-0.018477161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.74558	-31.94162	-0.19604
y	30.81492	-29.12797	1.68695
z	6.04877	-5.41721	0.63156
μ [Debye]			4.60556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95599866	Eh
Final Single Point Energy	-1579.97447582
Nuclear Repulsion	2127.8311959	Eh
Dispersion correction	-0.018477161	Eh

Report data

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