triflumizole_E_CONF275_water

Title:	triflumizole_E_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211407
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_CONF275_water
Cl	-4.501341	2.033981	0.162508
F	-0.446673	-2.292034	1.333957
F	-2.555678	-2.639987	1.127096
F	-1.243577	-3.008852	-0.530353
O	1.907925	1.621882	0.386314
N	2.739252	-1.324867	-0.632444
N	0.553316	-0.795359	-0.961340
N	4.868211	-1.871205	-0.826162
C	1.599544	-0.607396	-0.274667
C	1.712507	0.331416	0.900922
C	1.604802	2.638758	1.324853
C	-0.624579	-0.116552	-0.652553
C	1.572624	3.978012	0.622332
C	-1.665230	-0.760500	0.025061
C	-0.814628	1.192820	-1.085640
C	-2.857876	-0.095901	0.277860
C	2.788152	-2.409641	-1.483680
C	1.277436	5.103589	1.601884
C	4.030350	-1.049949	-0.273959
C	-1.481275	-2.173558	0.486649
C	-2.002266	1.856885	-0.840708
C	-3.015230	1.208449	-0.154067
C	4.100133	-2.730693	-1.578081
H	2.512358	0.027871	1.584053
H	0.778474	0.264576	1.471887
H	2.349125	2.646336	2.131952
H	0.629661	2.439599	1.789219
H	2.529814	4.159407	0.127533
H	0.807656	3.956684	-0.158198
H	-0.028773	1.692201	-1.633503
H	-3.663238	-0.583076	0.808718
H	1.903518	-2.848353	-1.909702
H	0.320342	4.954734	2.104292
H	2.046980	5.176027	2.371747
H	1.232544	6.065112	1.091479
H	4.297091	-0.229671	0.372063
H	-2.129152	2.874558	-1.183469
H	4.539615	-3.538403	-2.140353

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	1.729234
F2	C20	1.342523
F3	C20	1.334942
F4	C20	1.337352
O5	C11	1.416607
O5	C10	1.402965
N6	C9	1.393450
N6	C17	1.379757
N6	C19	1.367854
N7	C12	1.394118
N7	C9	1.265481
N8	C23	1.376243
N8	C19	1.296688
C9	C10	1.508688
C10	H25	1.096762
C10	H24	1.094792
C11	C13	1.512671
C11	H27	1.098271
C11	H26	1.097945
C12	C14	1.398851
C12	C15	1.392170
C13	C18	1.521046
C13	H29	1.093096
C13	H28	1.092677
C14	C20	1.497877
C14	C16	1.388526
C15	C21	1.382555
C15	H30	1.080326
C16	C22	1.382986
C16	H31	1.080628
C17	C23	1.353987
C17	H32	1.075426
C18	H33	1.091146
C18	H34	1.090933
C18	H35	1.089521
C19	H36	1.077660
C21	C22	1.384934
C21	H37	1.081316
C23	H38	1.077817

Solvation input


CPCM Dielectric	-0.02632660Eh
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	-1579.96716379	Eh
Nuclear Repulsion	2150.38683416	Eh
Electronic Energy	-3730.35399795	Eh
One Electron Energy	-6442.35667143	Eh
Two Electron Energy	2712.00267348	Eh
Potential Energy	-3154.89812025	Eh
Kinetic Energy	1574.93095646	Eh
Virial Ratio	2.00319773
Dispersion correction	-0.019132311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.12312	-27.64787	-0.52475
y	30.15795	-28.37338	1.78457
z	4.14994	-3.12662	1.02332
μ [Debye]			5.39630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96716379	Eh
Final Single Point Energy	-1579.98629611
CPCM Dielectric	-0.0263266	Eh
Nuclear Repulsion	2150.38683416	Eh
Dispersion correction	-0.019132311	Eh

Report data

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