triflumizole_E_CONF152_water

Title:	triflumizole_E_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211470
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_CONF152_water
Cl	-4.714509	1.841745	-0.287792
F	-0.851235	-2.797918	0.011582
F	-0.126985	-1.592839	1.635471
F	-2.179337	-2.216827	1.594517
O	0.899999	1.319552	1.040309
N	2.779294	-1.178356	-0.872137
N	0.605551	-0.577763	-1.082732
N	4.810504	-2.042399	-0.938394
C	1.683079	-0.415264	-0.449504
C	1.967963	0.485130	0.734364
C	0.989391	2.620033	0.472180
C	-0.614604	0.024852	-0.819975
C	1.868900	3.554187	1.283084
C	-1.541329	-0.548690	0.060764
C	-1.009109	1.131115	-1.570302
C	-2.799579	0.015472	0.223963
C	2.785626	-2.089002	-1.909845
C	1.363860	3.779481	2.699517
C	4.034086	-1.202249	-0.327512
C	-1.178561	-1.784146	0.822873
C	-2.258540	1.697532	-1.406869
C	-3.146314	1.139695	-0.501738
C	4.038605	-2.600403	-1.931212
H	2.885201	1.047611	0.526224
H	2.188456	-0.148560	1.598600
H	-0.031534	3.005875	0.438211
H	1.347645	2.566825	-0.562760
H	2.897942	3.182122	1.303931
H	1.906646	4.505468	0.745895
H	-0.320511	1.558199	-2.286500
H	-3.514109	-0.415913	0.910444
H	1.920358	-2.277711	-2.518947
H	1.347698	2.854776	3.277084
H	1.999631	4.485590	3.234146
H	0.350670	4.186748	2.696891
H	4.325352	-0.591751	0.511176
H	-2.533572	2.567219	-1.987721
H	4.433786	-3.341323	-2.607029

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	1.731439
F2	C20	1.339055
F3	C20	1.342656
F4	C20	1.335739
O5	C11	1.421975
O5	C10	1.389392
N6	C9	1.400934
N6	C17	1.380635
N6	C19	1.368097
N7	C12	1.385989
N7	C9	1.260337
N8	C23	1.375821
N8	C19	1.296863
C9	C10	1.514401
C10	H24	1.095916
C10	H25	1.094113
C11	C13	1.517809
C11	H27	1.096484
C11	H26	1.091932
C12	C14	1.401239
C12	C15	1.393715
C13	C18	1.520561
C13	H28	1.094438
C13	H29	1.093130
C14	C20	1.496249
C14	C16	1.388562
C15	C21	1.381527
C15	H30	1.081438
C16	C22	1.382297
C16	H31	1.080695
C17	C23	1.353493
C17	H32	1.074851
C18	H35	1.091983
C18	H33	1.090378
C18	H34	1.090240
C19	H36	1.077470
C21	C22	1.385131
C21	H37	1.081382
C23	H38	1.077896

Solvation input


CPCM Dielectric	-0.03014448Eh
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	-1579.96590625	Eh
Nuclear Repulsion	2185.75881453	Eh
Electronic Energy	-3765.72472078	Eh
One Electron Energy	-6513.61343538	Eh
Two Electron Energy	2747.88871460	Eh
Potential Energy	-3154.88216627	Eh
Kinetic Energy	1574.91626001	Eh
Virial Ratio	2.00320630
Dispersion correction	-0.019897212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.45279	-26.95152	0.50127
y	25.37750	-23.14591	2.23159
z	2.29660	-2.58915	-0.29255
μ [Debye]			5.86096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96590625	Eh
Final Single Point Energy	-1579.98580346
CPCM Dielectric	-0.03014448	Eh
Nuclear Repulsion	2185.75881453	Eh
Dispersion correction	-0.019897212	Eh

Report data

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