triflumizole_E_CONF46_water

Title:	triflumizole_E_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432767
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_CONF46_water
Cl	-5.358262	1.174334	-0.495078
F	-0.859858	-2.762899	0.249357
F	-0.285857	-1.293329	1.710588
F	-2.227749	-2.201013	1.802395
O	2.257712	2.068934	0.554962
N	2.547557	-0.258618	-1.039943
N	0.290714	-0.432247	-0.991649
N	4.692882	-0.465015	-1.516303
C	1.294405	0.320151	-0.822742
C	1.288136	1.777420	-0.407412
C	1.946264	1.572480	1.846872
C	-1.018006	0.000395	-0.838432
C	3.141986	1.758258	2.752921
C	-1.858220	-0.636110	0.084383
C	-1.557213	0.985416	-1.662801
C	-3.189679	-0.264570	0.195252
C	2.795660	-1.612418	-1.158375
C	4.355674	0.944529	2.329673
C	3.738803	0.376419	-1.265397
C	-1.308990	-1.722272	0.958854
C	-2.887649	1.350515	-1.564850
C	-3.694772	0.725190	-0.630512
C	4.115090	-1.711759	-1.442080
H	0.282474	2.040082	-0.060793
H	1.492503	2.395921	-1.285951
H	1.685203	0.506801	1.803927
H	1.070426	2.099597	2.245131
H	3.395707	2.819925	2.812225
H	2.831033	1.462628	3.757654
H	-0.930432	1.460535	-2.406072
H	-3.840759	-0.740152	0.914739
H	2.027500	-2.351777	-1.018272
H	4.114409	-0.118463	2.264622
H	4.739413	1.254626	1.357737
H	5.167092	1.053118	3.049866
H	3.846443	1.447125	-1.265399
H	-3.284095	2.118042	-2.214634
H	4.688025	-2.611498	-1.596682

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	1.728373
F2	C20	1.337165
F3	C20	1.340111
F4	C20	1.335991
O5	C11	1.418625
O5	C10	1.396861
N6	C17	1.381432
N6	C19	1.368637
N6	C9	1.397333
N7	C9	1.265712
N7	C12	1.386868
N8	C19	1.296623
N8	C23	1.376126
C9	C10	1.515312
C10	H25	1.093682
C10	H24	1.095670
C11	C13	1.511684
C11	H26	1.098030
C11	H27	1.097066
C12	C14	1.400959
C12	C15	1.393052
C13	C18	1.521293
C13	H28	1.093173
C13	H29	1.092510
C14	C16	1.386765
C14	C20	1.498700
C15	H30	1.082148
C15	C21	1.383095
C16	H31	1.080622
C16	C22	1.384424
C17	H32	1.075337
C17	C23	1.353238
C18	H34	1.089989
C18	H35	1.090353
C18	H33	1.091967
C19	H36	1.076103
C21	C22	1.384004
C21	H37	1.080965
C23	H38	1.077816

Solvation input


CPCM Dielectric	-0.02739071Eh
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	-1579.96956750	Eh
Nuclear Repulsion	2163.60740757	Eh
Electronic Energy	-3743.57697508	Eh
One Electron Energy	-6468.94447120	Eh
Two Electron Energy	2725.36749612	Eh
Potential Energy	-3154.89811069	Eh
Kinetic Energy	1574.92854318	Eh
Virial Ratio	2.00320080
Dispersion correction	-0.020097462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.95946	-37.16945	-1.20999
y	16.31694	-14.74478	1.57216
z	4.95029	-4.92544	0.02485
μ [Debye]			5.04301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9695675	Eh
Final Single Point Energy	-1579.98966497
CPCM Dielectric	-0.02739071	Eh
Nuclear Repulsion	2163.60740757	Eh
Dispersion correction	-0.020097462	Eh

Report data

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