triflumizole_E_CONF143_water

Title:	triflumizole_E_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211480
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_CONF143_water
Cl	-4.409654	2.043355	0.813595
F	-0.838868	-2.718320	-0.176274
F	-2.249292	-1.948263	-1.599922
F	-0.173542	-1.433947	-1.762891
O	1.034640	1.282781	-1.152259
N	2.953169	-1.336139	0.553212
N	0.826997	-0.665334	0.968064
N	4.152106	-2.879541	1.578709
C	1.855832	-0.515758	0.255271
C	2.090992	0.416307	-0.912328
C	1.178548	2.558145	-0.548793
C	-0.379878	0.005712	0.848345
C	0.003084	3.425334	-0.935951
C	-1.399237	-0.442364	-0.002162
C	-0.660551	1.051932	1.725790
C	-2.635151	0.189813	-0.012146
C	4.166109	-1.398786	-0.107036
C	-0.091603	3.698582	-2.429494
C	3.013304	-2.258882	1.560326
C	-1.167666	-1.629206	-0.883787
C	-1.888994	1.684595	1.717337
C	-2.868645	1.254770	0.838127
C	4.880019	-2.350901	0.538594
H	2.255190	-0.198726	-1.803022
H	3.029063	0.956639	-0.733507
H	2.115880	3.022372	-0.883186
H	1.238811	2.469278	0.542532
H	-0.921093	2.966494	-0.575685
H	0.108342	4.368176	-0.393979
H	0.098592	1.373089	2.425904
H	-3.421108	-0.142585	-0.675373
H	4.415660	-0.785798	-0.954984
H	-0.911224	4.383847	-2.647112
H	0.825377	4.154486	-2.807837
H	-0.269770	2.787294	-3.000189
H	2.194096	-2.420824	2.239953
H	-2.075362	2.504449	2.397254
H	5.879384	-2.686238	0.314029

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	1.731236
F2	C20	1.339721
F3	C20	1.335875
F4	C20	1.341355
O5	C11	1.418250
O5	C10	1.387164
N6	C9	1.402121
N6	C17	1.382417
N6	C19	1.367242
N7	C12	1.386067
N7	C9	1.260535
N8	C23	1.375193
N8	C19	1.297083
C9	C10	1.512393
C10	H25	1.097230
C10	H24	1.094789
C11	C13	1.511166
C11	H26	1.098142
C11	H27	1.096594
C12	C14	1.401152
C12	C15	1.394010
C13	C18	1.521283
C13	H28	1.092899
C13	H29	1.092595
C14	C20	1.496490
C14	C16	1.388247
C15	C21	1.381813
C15	H30	1.081480
C16	C22	1.382612
C16	H31	1.080781
C17	C23	1.353894
C17	H32	1.075661
C18	H34	1.091716
C18	H33	1.090286
C18	H35	1.089900
C19	H36	1.076671
C21	C22	1.384730
C21	H37	1.081287
C23	H38	1.077780

Solvation input


CPCM Dielectric	-0.02936317Eh
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	-1579.96588401	Eh
Nuclear Repulsion	2209.12108930	Eh
Electronic Energy	-3789.08697331	Eh
One Electron Energy	-6560.33515587	Eh
Two Electron Energy	2771.24818256	Eh
Potential Energy	-3154.88613740	Eh
Kinetic Energy	1574.92025340	Eh
Virial Ratio	2.00320374
Dispersion correction	-0.020917817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.74045	-21.64065	1.09980
y	24.24810	-21.64353	2.60457
z	-3.95796	3.42049	-0.53746
μ [Debye]			7.31501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96588401	Eh
Final Single Point Energy	-1579.98680182
CPCM Dielectric	-0.02936317	Eh
Nuclear Repulsion	2209.1210893	Eh
Dispersion correction	-0.020917817	Eh

Report data

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