triflumizole_E_CONF169_gas

Title:	triflumizole_E_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432985
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_CONF169_gas
Cl	-4.803599	1.811622	-0.197407
F	-0.443341	-1.999460	1.481096
F	-2.492717	-2.573657	1.183806
F	-1.045960	-2.928923	-0.363563
O	2.564008	1.360936	1.149544
N	2.731213	-0.994447	-0.566023
N	0.532719	-0.589469	-0.941257
N	4.819237	-1.715006	-0.506928
C	1.533338	-0.394394	-0.195097
C	1.539364	0.418714	1.088908
C	2.463926	2.454368	0.253713
C	-0.711824	-0.022129	-0.712789
C	2.035898	3.732287	0.953084
C	-1.715689	-0.703401	-0.013137
C	-1.016525	1.217974	-1.270720
C	-2.971732	-0.133842	0.141246
C	2.922429	-1.749108	-1.708292
C	0.650284	3.673539	1.580456
C	3.927692	-1.020207	0.116403
C	-1.427827	-2.056812	0.567429
C	-2.266099	1.787982	-1.114152
C	-3.240926	1.109961	-0.402063
C	4.206042	-2.174329	-1.646504
H	1.682863	-0.264283	1.930665
H	0.548502	0.867540	1.209535
H	1.770538	2.231649	-0.567993
H	3.449697	2.591301	-0.197858
H	2.777165	3.989537	1.713465
H	2.071433	4.534854	0.210875
H	-0.259329	1.732086	-1.847606
H	-3.747468	-0.652540	0.685689
H	2.132865	-1.907036	-2.419985
H	0.609013	2.956762	2.400529
H	0.368690	4.642790	1.991163
H	-0.113296	3.394250	0.851391
H	4.082361	-0.500757	1.046798
H	-2.480712	2.754310	-1.549350
H	4.732183	-2.790135	-2.357866

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	1.725155
F2	C20	1.344355
F3	C20	1.334556
F4	C20	1.331595
O5	C10	1.393325
O5	C11	1.417083
N6	C9	1.390163
N6	C19	1.377654
N6	C17	1.382337
N7	C12	1.386708
N7	C9	1.263348
N8	C19	1.290790
N8	C23	1.373178
C9	C10	1.519819
C10	H24	1.093449
C10	H25	1.094442
C11	C13	1.518356
C11	H27	1.092891
C11	H26	1.097994
C12	C14	1.400496
C12	C15	1.393551
C13	C18	1.522161
C13	H28	1.092627
C13	H29	1.093732
C14	C16	1.387759
C14	C20	1.500547
C15	H30	1.081875
C15	C21	1.382338
C16	H31	1.080385
C16	C22	1.383725
C17	C23	1.353622
C17	H32	1.074644
C18	H34	1.089689
C18	H33	1.089951
C18	H35	1.092059
C19	H36	1.076748
C21	C22	1.384583
C21	H37	1.081317
C23	H38	1.077997

Total SCF energy

	Value	Units
Total Energy	-1579.95432768	Eh
Nuclear Repulsion	2173.81202112	Eh
Electronic Energy	-3753.76634880	Eh
One Electron Energy	-6489.07785422	Eh
Two Electron Energy	2735.31150542	Eh
Potential Energy	-3154.90357299	Eh
Kinetic Energy	1574.94924531	Eh
Virial Ratio	2.00317793
Dispersion correction	-0.020613296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.83330	-27.40114	-0.56783
y	26.79412	-25.27713	1.51699
z	0.99849	-1.15248	-0.15399
μ [Debye]			4.13571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95432768	Eh
Final Single Point Energy	-1579.97494098
Nuclear Repulsion	2173.81202112	Eh
Dispersion correction	-0.020613296	Eh

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