triflumizole_E_CONF175_water

Title:	triflumizole_E_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211456
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_CONF175_water
Cl	-5.086180	1.520577	0.557877
F	-2.557652	-2.353134	-1.715392
F	-0.522173	-1.672967	-1.793358
F	-1.156752	-2.998669	-0.223326
O	2.232159	1.728729	-0.419953
N	2.562281	-0.985577	0.433498
N	0.340420	-0.769080	0.852896
N	4.680759	-1.567119	0.216324
C	1.338479	-0.359789	0.193750
C	1.346294	0.729671	-0.845225
C	2.471913	2.699702	-1.424925
C	-0.920058	-0.194514	0.719858
C	3.507017	3.687902	-0.937479
C	-1.891828	-0.764316	-0.110685
C	-1.262354	0.911766	1.492145
C	-3.172610	-0.231661	-0.161900
C	2.802371	-1.959556	1.383591
C	3.085185	4.466451	0.299317
C	3.741571	-0.797515	-0.236695
C	-1.537350	-1.947804	-0.956907
C	-2.537696	1.444904	1.444874
C	-3.486392	0.866718	0.618252
C	4.103701	-2.296575	1.231458
H	0.332176	1.119181	-0.980551
H	1.649648	0.298840	-1.809786
H	1.538047	3.218779	-1.678285
H	2.825102	2.208547	-2.340962
H	4.450228	3.166296	-0.754115
H	3.696667	4.379635	-1.761579
H	-0.522168	1.353135	2.145697
H	-3.927183	-0.662252	-0.804760
H	2.042987	-2.307864	2.060014
H	3.834687	5.214296	0.558930
H	2.142337	4.991613	0.134735
H	2.958185	3.819314	1.167026
H	3.858441	-0.100427	-1.048836
H	-2.782907	2.305405	2.051819
H	4.663425	-3.025627	1.794535

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	1.729306
F2	C20	1.334394
F3	C20	1.343789
F4	C20	1.336904
O5	C11	1.417829
O5	C10	1.401331
N6	C9	1.395271
N6	C17	1.381649
N6	C19	1.369398
N7	C12	1.391629
N7	C9	1.264165
N8	C23	1.376808
N8	C19	1.295990
C9	C10	1.505474
C10	H25	1.099098
C10	H24	1.094745
C11	C13	1.511815
C11	H26	1.098061
C11	H27	1.097770
C12	C14	1.399576
C12	C15	1.391923
C13	C18	1.521100
C13	H28	1.093317
C13	H29	1.092521
C14	C20	1.497461
C14	C16	1.388073
C15	C21	1.383101
C15	H30	1.081579
C16	C22	1.383305
C16	H31	1.080767
C17	C23	1.352844
C17	H32	1.074956
C18	H34	1.091716
C18	H33	1.090149
C18	H35	1.089878
C19	H36	1.076644
C21	C22	1.384784
C21	H37	1.081190
C23	H38	1.077898

Solvation input


CPCM Dielectric	-0.02623247Eh
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	-1579.96924174	Eh
Nuclear Repulsion	2130.72903361	Eh
Electronic Energy	-3710.69827535	Eh
One Electron Energy	-6403.28424035	Eh
Two Electron Energy	2692.58596499	Eh
Potential Energy	-3154.89134663	Eh
Kinetic Energy	1574.92210488	Eh
Virial Ratio	2.00320469
Dispersion correction	-0.018093088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.95396	-36.59515	-0.64119
y	28.76400	-26.81928	1.94473
z	1.68291	-2.16799	-0.48509
μ [Debye]			5.34890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96924174	Eh
Final Single Point Energy	-1579.98733483
CPCM Dielectric	-0.02623247	Eh
Nuclear Repulsion	2130.72903361	Eh
Dispersion correction	-0.018093088	Eh

Report data

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