triflumizole_E_CONF242_water

Title:	triflumizole_E_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211416
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_CONF242_water
Cl	-5.079085	1.561046	-0.250996
F	-0.482570	-1.918298	1.552782
F	-2.514820	-2.594582	1.395319
F	-1.124240	-3.009469	-0.185576
O	2.218589	1.680812	0.623810
N	2.577327	-0.895090	-0.598031
N	0.345606	-0.643206	-0.954608
N	4.020708	-2.155481	-1.693939
C	1.350573	-0.319330	-0.259069
C	1.364725	0.611460	0.922789
C	2.455686	2.510435	1.748463
C	-0.915690	-0.100974	-0.724770
C	3.463408	3.577631	1.386062
C	-1.873470	-0.787394	0.030151
C	-1.271546	1.102647	-1.326402
C	-3.153767	-0.271533	0.176974
C	3.786946	-0.775072	0.061476
C	3.011571	4.496553	0.260956
C	2.792336	-1.744230	-1.649555
C	-1.503914	-2.077505	0.694455
C	-2.546502	1.619620	-1.183344
C	-3.481101	0.926337	-0.432666
C	4.650762	-1.557121	-0.626473
H	1.702923	0.054099	1.807650
H	0.346883	0.954105	1.136427
H	2.831627	1.907371	2.585027
H	1.516301	2.971910	2.081601
H	3.643700	4.162829	2.290822
H	4.417236	3.107622	1.131685
H	-0.542276	1.635126	-1.921771
H	-3.897603	-0.792151	0.763244
H	3.932999	-0.170901	0.938465
H	2.054325	4.966942	0.494049
H	3.736741	5.294009	0.097576
H	2.898353	3.962798	-0.682597
H	2.009592	-2.015197	-2.337797
H	-2.802348	2.557336	-1.657052
H	5.694915	-1.722083	-0.415803

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	1.728992
F2	C20	1.343583
F3	C20	1.334357
F4	C20	1.336848
O5	C11	1.417510
O5	C10	1.400709
N6	C9	1.396897
N6	C17	1.382943
N6	C19	1.368565
N7	C12	1.392016
N7	C9	1.264369
N8	C23	1.376403
N8	C19	1.296146
C9	C10	1.504446
C10	H24	1.099094
C10	H25	1.095011
C11	C13	1.511868
C11	H27	1.098355
C11	H26	1.097660
C12	C14	1.399436
C12	C15	1.391869
C13	C18	1.521328
C13	H29	1.093345
C13	H28	1.092498
C14	C20	1.497417
C14	C16	1.388103
C15	C21	1.383199
C15	H30	1.081588
C16	C22	1.383366
C16	H31	1.080763
C17	C23	1.353164
C17	H32	1.074925
C18	H33	1.091750
C18	H34	1.090184
C18	H35	1.089956
C19	H36	1.076935
C21	C22	1.384787
C21	H37	1.081281
C23	H38	1.077891

Solvation input


CPCM Dielectric	-0.02675797Eh
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	-1579.96808648	Eh
Nuclear Repulsion	2131.05883733	Eh
Electronic Energy	-3711.02692381	Eh
One Electron Energy	-6403.89512182	Eh
Two Electron Energy	2692.86819801	Eh
Potential Energy	-3154.88890693	Eh
Kinetic Energy	1574.92082045	Eh
Virial Ratio	2.00320477
Dispersion correction	-0.018131025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.55347	-36.66101	-0.10754
y	30.05403	-27.67100	2.38302
z	3.59212	-1.86980	1.72232
μ [Debye]			7.47857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96808648	Eh
Final Single Point Energy	-1579.9862175
CPCM Dielectric	-0.02675797	Eh
Nuclear Repulsion	2131.05883733	Eh
Dispersion correction	-0.018131025	Eh

Report data

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