triflumizole_E_CONF213_gas

Title:	triflumizole_E_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432972
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF213_gas
Cl	-5.133909	1.488252	0.460501
F	-0.526972	-1.710843	-1.736876
F	-1.088430	-2.987517	-0.097434
F	-2.536766	-2.460166	-1.593018
O	2.096313	1.848316	-0.404315
N	2.559396	-0.862997	0.510656
N	0.327361	-0.690027	0.892144
N	4.015539	-2.231456	1.452113
C	1.326129	-0.279531	0.239948
C	1.309845	0.779324	-0.835117
C	2.211055	2.875142	-1.362886
C	-0.943619	-0.156606	0.735265
C	3.185466	3.919724	-0.860541
C	-1.900282	-0.779372	-0.074917
C	-1.312930	0.975898	1.456928
C	-3.187558	-0.267874	-0.156811
C	3.783218	-0.609906	-0.082596
C	4.592828	3.381849	-0.643417
C	2.779304	-1.859378	1.431833
C	-1.516882	-1.992011	-0.870550
C	-2.595462	1.485686	1.375943
C	-3.529993	0.860373	0.567461
C	4.652915	-1.461201	0.512109
H	0.273993	1.085130	-1.023371
H	1.685863	0.341339	-1.773051
H	1.228708	3.329094	-1.555485
H	2.565916	2.463191	-2.320696
H	3.204748	4.728395	-1.595647
H	2.801713	4.357073	0.064471
H	-0.580864	1.450606	2.096392
H	-3.929432	-0.740564	-0.784206
H	3.931090	0.141371	-0.836063
H	5.270982	4.177120	-0.335159
H	4.615509	2.613360	0.128152
H	4.995788	2.948314	-1.561220
H	1.978435	-2.254191	2.034832
H	-2.866002	2.366824	1.941219
H	5.708560	-1.564317	0.319705

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	1.725752
F2	C20	1.345176
F3	C20	1.331282
F4	C20	1.334651
O5	C11	1.409396
O5	C10	1.395301
N6	C19	1.374664
N6	C17	1.383381
N6	C9	1.390922
N7	C12	1.387278
N7	C9	1.261509
N8	C23	1.372279
N8	C19	1.291174
C9	C10	1.509041
C10	H25	1.101336
C10	H24	1.096333
C11	H27	1.101376
C11	C13	1.514259
C11	H26	1.099169
C12	C15	1.392750
C12	C14	1.399799
C13	C18	1.522209
C13	H28	1.093024
C13	H29	1.092789
C14	C16	1.387594
C14	C20	1.500174
C15	H30	1.081750
C15	C21	1.382509
C16	H31	1.080480
C16	C22	1.383753
C17	H32	1.074242
C17	C23	1.354529
C18	H34	1.089224
C18	H33	1.089666
C18	H35	1.092104
C19	H36	1.077440
C21	C22	1.384922
C21	H37	1.081265
C23	H38	1.077979

Total SCF energy

	Value	Units
Total Energy	-1579.95713704	Eh
Nuclear Repulsion	2132.76298768	Eh
Electronic Energy	-3712.72012472	Eh
One Electron Energy	-6407.19943446	Eh
Two Electron Energy	2694.47930974	Eh
Potential Energy	-3154.90545196	Eh
Kinetic Energy	1574.94831492	Eh
Virial Ratio	2.00318031
Dispersion correction	-0.018559637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.58611	-39.58332	0.00279
y	28.46762	-26.51718	1.95044
z	-2.21617	1.36303	-0.85314
μ [Debye]			5.41115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95713704	Eh
Final Single Point Energy	-1579.97569668
Nuclear Repulsion	2132.76298768	Eh
Dispersion correction	-0.018559637	Eh

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