triflumizole_E_CONF55_water

Title:	triflumizole_E_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211360
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_CONF55_water
Cl	-4.941883	1.777002	-0.057345
F	-0.602493	-2.214440	1.348382
F	-2.663218	-2.715823	1.013975
F	-1.236280	-2.942446	-0.573262
O	2.376866	1.311382	1.405530
N	2.624500	-0.948517	-0.393772
N	0.426057	-0.552973	-0.804114
N	4.698531	-1.694610	-0.271169
C	1.401816	-0.393716	-0.014846
C	1.382949	0.329978	1.315536
C	2.150219	2.431356	0.565766
C	-0.825263	0.006484	-0.561065
C	3.239089	3.454962	0.799939
C	-1.860004	-0.747709	0.003893
C	-1.093950	1.310325	-0.969144
C	-3.126089	-0.199533	0.158765
C	2.926053	-1.478544	-1.633198
C	3.046167	4.674853	-0.087364
C	3.742317	-1.110901	0.380350
C	-1.594790	-2.153672	0.445358
C	-2.352202	1.861832	-0.813254
C	-3.362779	1.099639	-0.251989
C	4.200238	-1.921888	-1.534122
H	1.557744	-0.392000	2.117000
H	0.385585	0.750792	1.478337
H	1.165657	2.867838	0.780019
H	2.148571	2.132697	-0.492121
H	3.235739	3.755814	1.850351
H	4.212665	3.001772	0.598388
H	-0.307073	1.898664	-1.421770
H	-3.929082	-0.774775	0.597224
H	2.224476	-1.480721	-2.447410
H	2.089275	5.162612	0.104611
H	3.829910	5.411264	0.087078
H	3.075897	4.408178	-1.144966
H	3.798169	-0.804439	1.410465
H	-2.535978	2.879058	-1.130101
H	4.793262	-2.394552	-2.299933

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	1.729242
F2	C20	1.343056
F3	C20	1.334495
F4	C20	1.337266
O5	C11	1.418067
O5	C10	1.399687
N6	C9	1.395115
N6	C17	1.381318
N6	C19	1.369361
N7	C12	1.392073
N7	C9	1.265074
N8	C23	1.376591
N8	C19	1.295970
C9	C10	1.514597
C10	H25	1.094680
C10	H24	1.092772
C11	C13	1.512694
C11	H27	1.099238
C11	H26	1.098082
C12	C14	1.399526
C12	C15	1.392380
C13	C18	1.520743
C13	H28	1.092652
C13	H29	1.092636
C14	C20	1.497318
C14	C16	1.388328
C15	C21	1.382628
C15	H30	1.081753
C16	C22	1.382964
C16	H31	1.080716
C17	C23	1.352744
C17	H32	1.074782
C18	H35	1.091110
C18	H33	1.091057
C18	H34	1.089488
C19	H36	1.076186
C21	C22	1.384638
C21	H37	1.081163
C23	H38	1.077755

Solvation input


CPCM Dielectric	-0.02678280Eh
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	-1579.96987224	Eh
Nuclear Repulsion	2143.63744936	Eh
Electronic Energy	-3723.60732160	Eh
One Electron Energy	-6428.66898046	Eh
Two Electron Energy	2705.06165886	Eh
Potential Energy	-3154.89345614	Eh
Kinetic Energy	1574.92358390	Eh
Virial Ratio	2.00320415
Dispersion correction	-0.019138363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.85172	-35.69420	-0.84249
y	29.63269	-27.53615	2.09653
z	-1.70520	1.59967	-0.10554
μ [Debye]			5.74940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96987224	Eh
Final Single Point Energy	-1579.9890106
CPCM Dielectric	-0.0267828	Eh
Nuclear Repulsion	2143.63744936	Eh
Dispersion correction	-0.019138363	Eh

Report data

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