triflumizole_E_CONF304_water

Title:	triflumizole_E_CONF304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432791
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_CONF304_water
Cl	-5.257005	0.974638	0.753872
F	-0.588672	-1.960044	-1.760405
F	-1.756908	-0.453334	-2.746345
F	0.111835	0.071832	-1.826920
O	2.234030	1.458828	-0.024652
N	2.504575	-1.142485	0.944839
N	0.236536	-1.168522	0.866016
N	4.656318	-1.547924	1.217550
C	1.284966	-0.464768	0.928567
C	1.362740	1.036727	0.982427
C	2.360287	2.865706	-0.094465
C	-1.032716	-0.600128	0.821696
C	3.267947	3.219502	-1.251276
C	-1.694155	-0.392053	-0.394177
C	-1.704042	-0.315978	2.007470
C	-2.993229	0.097217	-0.411904
C	2.692877	-2.477664	0.646672
C	2.732759	2.770576	-2.602713
C	3.732051	-0.640864	1.281854
C	-0.985804	-0.685108	-1.681103
C	-2.998362	0.170587	1.994305
C	-3.635082	0.374358	0.781615
C	4.017382	-2.698830	0.814211
H	1.701862	1.340922	1.984012
H	0.358401	1.455864	0.856863
H	2.770095	3.256598	0.845921
H	1.373500	3.327874	-0.233633
H	3.393423	4.304673	-1.244126
H	4.260663	2.796397	-1.076730
H	-1.206274	-0.486623	2.952455
H	-3.508898	0.267147	-1.346256
H	1.887460	-3.118795	0.336114
H	2.627756	1.687559	-2.659787
H	1.753921	3.209075	-2.804802
H	3.401714	3.077854	-3.406717
H	3.889884	0.380501	1.584151
H	-3.500683	0.386774	2.926880
H	4.553410	-3.621835	0.663980

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	1.729665
F2	C20	1.337709
F3	C20	1.335313
F4	C20	1.341280
O5	C11	1.414256
O5	C10	1.396969
N6	C19	1.368174
N6	C17	1.380965
N6	C9	1.395353
N7	C12	1.391415
N7	C9	1.264274
N8	C23	1.376774
N8	C19	1.296596
C9	C10	1.504472
C10	H24	1.100323
C10	H25	1.095509
C11	H26	1.097755
C11	C13	1.512359
C11	H27	1.098506
C12	C15	1.391934
C12	C14	1.399694
C13	H28	1.092425
C13	C18	1.521296
C13	H29	1.093146
C14	C20	1.497939
C14	C16	1.388270
C15	H30	1.081614
C15	C21	1.382817
C16	C22	1.383210
C16	H31	1.080650
C17	C23	1.353254
C17	H32	1.075264
C18	H33	1.089591
C18	H34	1.091442
C18	H35	1.090111
C19	H36	1.076792
C21	C22	1.384757
C21	H37	1.081092
C23	H38	1.077884

Solvation input


CPCM Dielectric	-0.02790508Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96794893	Eh
Nuclear Repulsion	2163.15999884	Eh
Electronic Energy	-3743.12794777	Eh
One Electron Energy	-6468.46563789	Eh
Two Electron Energy	2725.33769012	Eh
Potential Energy	-3154.90105481	Eh
Kinetic Energy	1574.93310587	Eh
Virial Ratio	2.00319686
Dispersion correction	-0.018698273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.15629	-32.12531	-0.96902
y	17.85496	-16.03415	1.82081
z	4.47094	-3.13366	1.33728
μ [Debye]			6.24821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96794893	Eh
Final Single Point Energy	-1579.9866472
CPCM Dielectric	-0.02790508	Eh
Nuclear Repulsion	2163.15999884	Eh
Dispersion correction	-0.018698273	Eh

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