flusilazole_CONF26_octanol

Title:	flusilazole_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209112
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF26_octanol
Si	0.412153	0.669170	0.812648
F	5.874276	-1.423074	-0.513386
F	-3.838436	-3.315669	-0.602606
N	-1.356951	2.420113	-0.429777
N	-2.093783	2.753151	0.628919
N	-3.393397	2.504525	-1.174435
C	0.062130	2.179357	-0.307317
C	2.129297	0.040232	0.387253
C	-0.889166	-0.618481	0.393342
C	0.312408	1.150263	2.617320
C	2.989242	-0.415116	1.389957
C	-2.107164	-0.643100	1.077741
C	2.588012	-0.016144	-0.932116
C	-0.703483	-1.545073	-0.634666
C	4.252273	-0.910409	1.099697
C	-3.107740	-1.546673	0.751567
C	3.845868	-0.507460	-1.248697
C	-1.688811	-2.458634	-0.980254
C	-2.141081	2.265311	-1.494436
C	4.655723	-0.947216	-0.220234
C	-2.877264	-2.437918	-0.277458
C	-3.307519	2.797018	0.133703
H	0.548217	3.080031	0.072939
H	0.452486	2.018399	-1.312546
H	-0.644428	1.622495	2.844901
H	0.420033	0.288945	3.279194
H	1.092129	1.869553	2.875815
H	2.682661	-0.389106	2.428644
H	-2.296073	0.050876	1.887243
H	1.964636	0.326934	-1.749602
H	0.229151	-1.574336	-1.185623
H	4.908937	-1.259376	1.886026
H	-4.047352	-1.556762	1.288623
H	4.188313	-0.545014	-2.274637
H	-1.532989	-3.172712	-1.778568
H	-1.763185	1.988686	-2.466142
H	-4.160798	3.052969	0.742738

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	C7	1.912460
Si1	C9	1.878109
Si1	C8	1.877527
Si1	C10	1.870358
F2	C20	1.340616
F3	C21	1.341648
N4	C7	1.444559
N4	N5	1.332169
N4	C19	1.331286
N5	C22	1.311609
N6	C22	1.343187
N6	C19	1.314503
C7	H23	1.091828
C7	H24	1.090308
C8	C13	1.397974
C8	C11	1.397234
C9	C12	1.397329
C9	C14	1.396371
C10	H27	1.091862
C10	H26	1.091572
C10	H25	1.091023
C11	C15	1.387376
C11	H28	1.083300
C12	C16	1.387078
C12	H29	1.082859
C13	C17	1.387017
C13	H30	1.083782
C14	C18	1.387406
C14	H31	1.083613
C15	C20	1.380704
C15	H32	1.082266
C16	C21	1.380699
C16	H33	1.082313
C17	C20	1.380937
C17	H34	1.082235
C18	C21	1.380859
C18	H35	1.082355
C19	H36	1.078675
C22	H37	1.079129

Solvation input


CPCM Dielectric	-0.02588346Eh
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	-1272.30268119	Eh
Nuclear Repulsion	1868.90543275	Eh
Electronic Energy	-3141.20811393	Eh
One Electron Energy	-5455.90333164	Eh
Two Electron Energy	2314.69521770	Eh
Potential Energy	-2539.99750213	Eh
Kinetic Energy	1267.69482095	Eh
Virial Ratio	2.00363483
Dispersion correction	-0.018584542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21117	1.75675	1.54558
y	9.88594	-9.66481	0.22113
z	6.51327	-6.44282	0.07045
μ [Debye]			3.97260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30268119	Eh
Final Single Point Energy	-1272.32126573
CPCM Dielectric	-0.02588346	Eh
Nuclear Repulsion	1868.90543275	Eh
Dispersion correction	-0.018584542	Eh

Report data

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