triflumizole_E_CONF311_water

Title:	triflumizole_E_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211396
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_CONF311_water
Cl	-5.267527	1.097713	0.715300
F	0.023131	-0.206269	-1.896526
F	-0.797996	-2.183676	-1.694460
F	-1.890187	-0.669927	-2.755124
O	2.223463	1.302762	-0.182136
N	2.421369	-1.257263	0.906392
N	0.151993	-1.225595	0.855703
N	4.558792	-1.713435	1.208833
C	1.220584	-0.549529	0.866921
C	1.335819	0.950406	0.839880
C	2.393677	2.701938	-0.299381
C	-1.100561	-0.623112	0.801048
C	3.398819	2.988595	-1.393578
C	-1.782705	-0.473179	-0.411829
C	-1.734562	-0.238306	1.979242
C	-3.064325	0.060018	-0.435886
C	2.571637	-2.609196	0.667229
C	3.595588	4.484536	-1.584830
C	3.662287	-0.777191	1.227275
C	-1.116234	-0.883711	-1.688690
C	-3.011853	0.291044	1.960215
C	-3.668589	0.437252	0.749823
C	3.888445	-2.861292	0.850050
H	1.676974	1.299658	1.825860
H	0.342800	1.386068	0.685109
H	2.740453	3.124326	0.653807
H	1.432667	3.181275	-0.531311
H	4.353000	2.518070	-1.142811
H	3.056424	2.538562	-2.328894
H	-1.220525	-0.363674	2.922635
H	-3.594322	0.186793	-1.369093
H	1.748136	-3.237913	0.379445
H	4.327426	4.685414	-2.366865
H	2.664723	4.976290	-1.872478
H	3.952929	4.961564	-0.670669
H	3.849080	0.251061	1.486755
H	-3.485968	0.586526	2.885883
H	4.398588	-3.804711	0.742986

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	1.730319
F2	C20	1.341744
F3	C20	1.338364
F4	C20	1.334911
O5	C11	1.414359
O5	C10	1.398779
N6	C9	1.394392
N6	C17	1.381124
N6	C19	1.368690
N7	C12	1.390994
N7	C9	1.264546
N8	C23	1.376832
N8	C19	1.296385
C9	C10	1.504598
C10	H24	1.100236
C10	H25	1.095373
C11	C13	1.513192
C11	H26	1.098741
C11	H27	1.098679
C12	C14	1.399597
C12	C15	1.392183
C13	C18	1.520899
C13	H28	1.093041
C13	H29	1.092968
C14	C20	1.497696
C14	C16	1.388318
C15	C21	1.382767
C15	H30	1.081638
C16	C22	1.383238
C16	H31	1.080668
C17	C23	1.353129
C17	H32	1.075295
C18	H34	1.091363
C18	H35	1.091301
C18	H33	1.089733
C19	H36	1.076812
C21	C22	1.384820
C21	H37	1.081183
C23	H38	1.077844

Solvation input


CPCM Dielectric	-0.02880400Eh
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	-1579.96856101	Eh
Nuclear Repulsion	2137.67902066	Eh
Electronic Energy	-3717.64758167	Eh
One Electron Energy	-6417.43026479	Eh
Two Electron Energy	2699.78268313	Eh
Potential Energy	-3154.89123312	Eh
Kinetic Energy	1574.92267211	Eh
Virial Ratio	2.00320390
Dispersion correction	-0.017936763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.12544	-35.00866	-0.88322
y	22.26543	-20.32866	1.93677
z	6.31563	-5.08336	1.23228
μ [Debye]			6.25182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96856101	Eh
Final Single Point Energy	-1579.98649777
CPCM Dielectric	-0.028804	Eh
Nuclear Repulsion	2137.67902066	Eh
Dispersion correction	-0.017936763	Eh

Report data

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