triflumizole_E_CONF73_water

Title:	triflumizole_E_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211345
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_CONF73_water
Cl	-5.126639	1.506215	0.437483
F	-2.620833	-2.778006	-0.946291
F	-0.639285	-2.095022	-1.413333
F	-1.056542	-2.959132	0.511417
O	2.114080	1.570623	-1.502833
N	2.615570	-0.673744	0.241080
N	0.417712	-0.477600	0.784986
N	4.249822	-1.603294	1.398157
C	1.333256	-0.205422	-0.045219
C	1.170532	0.552527	-1.346587
C	1.914264	2.675292	-0.636693
C	-0.880057	0.001472	0.639706
C	3.067180	3.640799	-0.796967
C	-1.892731	-0.797321	0.096364
C	-1.210973	1.264317	1.124283
C	-3.198696	-0.330828	0.033556
C	3.707162	-0.744985	-0.604685
C	4.409921	3.050191	-0.392018
C	3.015407	-1.211779	1.435727
C	-1.557108	-2.156803	-0.433632
C	-2.509842	1.734052	1.061588
C	-3.497059	0.930436	0.516518
C	4.690011	-1.322506	0.124104
H	0.146964	0.936586	-1.408496
H	1.298524	-0.147882	-2.176076
H	1.858310	2.347565	0.411239
H	0.961799	3.166488	-0.872008
H	3.103638	3.999144	-1.829440
H	2.844621	4.513215	-0.178619
H	-0.439389	1.884328	1.561018
H	-3.984295	-0.939731	-0.390561
H	3.695815	-0.401129	-1.622585
H	4.693631	2.208163	-1.023082
H	5.201590	3.796205	-0.466459
H	4.388194	2.694340	0.639845
H	2.357630	-1.274907	2.286047
H	-2.743685	2.720727	1.436604
H	5.693794	-1.552272	-0.193911

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	1.730115
F2	C20	1.334250
F3	C20	1.343886
F4	C20	1.336943
O5	C11	1.417892
O5	C10	1.396859
N6	C9	1.394855
N6	C17	1.382739
N6	C19	1.369866
N7	C12	1.390978
N7	C9	1.265520
N8	C23	1.376888
N8	C19	1.295560
C9	C10	1.514769
C10	H24	1.095000
C10	H25	1.093164
C11	C13	1.512318
C11	H26	1.099408
C11	H27	1.097195
C12	C14	1.399571
C12	C15	1.392515
C13	C18	1.521760
C13	H28	1.093499
C13	H29	1.092244
C14	C20	1.497241
C14	C16	1.388202
C15	C21	1.382622
C15	H30	1.081893
C16	C22	1.383134
C16	H31	1.080650
C17	C23	1.353017
C17	H32	1.074470
C18	H35	1.091716
C18	H34	1.090329
C18	H33	1.089837
C19	H36	1.076894
C21	C22	1.384737
C21	H37	1.081132
C23	H38	1.077732

Solvation input


CPCM Dielectric	-0.02651872Eh
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	-1579.96890546	Eh
Nuclear Repulsion	2156.00000580	Eh
Electronic Energy	-3735.96891126	Eh
One Electron Energy	-6453.48146785	Eh
Two Electron Energy	2717.51255659	Eh
Potential Energy	-3154.89089782	Eh
Kinetic Energy	1574.92199236	Eh
Virial Ratio	2.00320455
Dispersion correction	-0.020175560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.10974	-38.69502	-0.58528
y	27.70398	-25.38721	2.31677
z	-2.35155	1.47118	-0.88037
μ [Debye]			6.47287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96890546	Eh
Final Single Point Energy	-1579.98908102
CPCM Dielectric	-0.02651872	Eh
Nuclear Repulsion	2156.0000058	Eh
Dispersion correction	-0.020175560	Eh

Report data

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