flusilazole_CONF24_octanol

Title:	flusilazole_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209114
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_CONF24_octanol
Si	0.087482	0.578559	1.387629
F	5.195955	-0.748755	-1.453107
F	-4.163666	-3.471380	0.190935
N	-0.875022	2.308871	-0.624897
N	0.060288	2.683681	-1.496440
N	-1.812443	2.099892	-2.572056
C	-0.602607	2.258492	0.795177
C	1.671235	0.171650	0.467960
C	-1.205084	-0.729556	1.020087
C	0.375097	0.747533	3.231251
C	2.562717	1.173418	0.075166
C	-1.388334	-1.226270	-0.274111
C	2.020671	-1.153161	0.194395
C	-2.059737	-1.195599	2.021744
C	3.753904	0.874983	-0.569451
C	-2.381865	-2.148945	-0.566003
C	3.205592	-1.477021	-0.451234
C	-3.060056	-2.119561	1.755306
C	-1.984442	1.957340	-1.276659
C	4.049934	-0.450098	-0.823108
C	-3.200877	-2.577609	0.460454
C	-0.546608	2.546514	-2.650000
H	-1.532319	2.461251	1.330519
H	0.070630	3.081336	1.038689
H	0.710316	-0.190166	3.677906
H	1.147842	1.493834	3.427771
H	-0.523827	1.068212	3.761444
H	2.335370	2.215316	0.260440
H	-0.743024	-0.902649	-1.082638
H	1.361561	-1.963611	0.482604
H	-1.954165	-0.842920	3.040732
H	4.436016	1.658430	-0.873470
H	-2.514669	-2.527821	-1.571067
H	3.463761	-2.506617	-0.662647
H	-3.714815	-2.476303	2.539843
H	-2.878287	1.617494	-0.777553
H	-0.055336	2.782220	-3.581458

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	1.910340
Si1	C8	1.876070
Si1	C9	1.875361
Si1	C10	1.873557
F2	C20	1.341439
F3	C21	1.341055
N4	C7	1.446844
N4	C19	1.333859
N4	N5	1.332244
N5	C22	1.310663
N6	C22	1.344576
N6	C19	1.314518
C7	H23	1.091818
C7	H24	1.090696
C8	C11	1.397343
C8	C13	1.397164
C9	C12	1.398304
C9	C14	1.396762
C10	H26	1.092117
C10	H27	1.091789
C10	H25	1.091399
C11	C15	1.386911
C11	H28	1.082388
C12	C16	1.386951
C12	H29	1.083915
C13	C17	1.387718
C13	H30	1.083660
C14	C18	1.387564
C14	H31	1.083450
C15	C20	1.381237
C15	H32	1.082356
C16	C21	1.381357
C16	H33	1.082283
C17	C20	1.380498
C17	H34	1.082319
C18	C21	1.380681
C18	H35	1.082346
C19	H36	1.078685
C22	H37	1.079129

Solvation input


CPCM Dielectric	-0.02530703Eh
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	-1272.30221348	Eh
Nuclear Repulsion	1883.42686082	Eh
Electronic Energy	-3155.72907430	Eh
One Electron Energy	-5485.07156486	Eh
Two Electron Energy	2329.34249056	Eh
Potential Energy	-2539.98386300	Eh
Kinetic Energy	1267.68164952	Eh
Virial Ratio	2.00364489
Dispersion correction	-0.018939192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31963	1.07742	-0.24222
y	8.56875	-8.31648	0.25226
z	11.34388	-9.05548	2.28840
μ [Debye]			5.88419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30221348	Eh
Final Single Point Energy	-1272.32115267
CPCM Dielectric	-0.02530703	Eh
Nuclear Repulsion	1883.42686082	Eh
Dispersion correction	-0.018939192	Eh

Report data

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