flusilazole_CONF41_octanol

Title:	flusilazole_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437300
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF41_octanol
Si	-0.065320	0.415123	1.471368
F	4.763851	-0.245329	-2.004085
F	-4.186372	-3.777052	0.279928
N	-0.565462	2.391360	-0.431210
N	0.517719	3.010503	-0.896459
N	-0.762943	2.311660	-2.592469
C	-0.729206	2.142396	0.986306
C	1.455769	0.109808	0.421110
C	-1.367029	-0.878072	1.067990
C	0.345069	0.428047	3.298184
C	2.730298	0.435975	0.887889
C	-0.993860	-2.201050	0.812663
C	1.342072	-0.351397	-0.892899
C	-2.730958	-0.577300	1.056559
C	3.853528	0.317628	0.081854
C	-1.933275	-3.186208	0.547406
C	2.448256	-0.476076	-1.719255
C	-3.690590	-1.544281	0.792396
C	-1.317212	1.971116	-1.449831
C	3.686338	-0.133518	-1.212349
C	-3.269016	-2.834419	0.540207
C	0.356126	2.942394	-2.195431
H	-1.776776	2.287090	1.255343
H	-0.172248	2.914316	1.517940
H	1.062928	1.211039	3.550362
H	-0.550914	0.606445	3.896493
H	0.766588	-0.526171	3.619989
H	2.868620	0.794647	1.901020
H	0.052468	-2.483667	0.813359
H	0.374202	-0.622242	-1.298076
H	-3.076794	0.429617	1.257494
H	4.837754	0.573008	0.452687
H	-1.631782	-4.206489	0.348629
H	2.348195	-0.830641	-2.736961
H	-4.744242	-1.297248	0.783117
H	-2.245606	1.436753	-1.318466
H	1.072802	3.368931	-2.880144

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C10	1.872390
Si1	C8	1.873492
Si1	C9	1.878700
Si1	C7	1.912982
F2	C20	1.341783
F3	C21	1.340837
N4	C7	1.448498
N4	C19	1.333912
N4	N5	1.331569
N5	C22	1.310755
N6	C19	1.314841
N6	C22	1.344537
C7	H23	1.091201
C7	H24	1.090274
C8	C13	1.397232
C8	C11	1.395955
C9	C12	1.398112
C9	C14	1.396745
C10	H25	1.091784
C10	H27	1.091682
C10	H26	1.092055
C11	C15	1.387568
C11	H28	1.083611
C12	C16	1.386866
C12	H29	1.083824
C13	C17	1.386381
C13	H30	1.083650
C14	H31	1.083448
C14	C18	1.387706
C15	H32	1.082329
C15	C20	1.380741
C16	H33	1.082305
C16	C21	1.381308
C17	C20	1.380995
C17	H34	1.082337
C18	H35	1.082263
C18	C21	1.380500
C19	H36	1.079220
C22	H37	1.079069

Solvation input


CPCM Dielectric	-0.02674530Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.30045376	Eh
Nuclear Repulsion	1896.94644422	Eh
Electronic Energy	-3169.24689798	Eh
One Electron Energy	-5512.06704170	Eh
Two Electron Energy	2342.82014372	Eh
Potential Energy	-2539.97905405	Eh
Kinetic Energy	1267.67860029	Eh
Virial Ratio	2.00364592
Dispersion correction	-0.019564526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26924	0.60542	-0.66382
y	7.14003	-7.26681	-0.12677
z	11.91770	-9.75802	2.15968
μ [Debye]			5.75196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30045376	Eh
Final Single Point Energy	-1272.32001829
CPCM Dielectric	-0.0267453	Eh
Nuclear Repulsion	1896.94644422	Eh
Dispersion correction	-0.019564526	Eh

Report data

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