flusilazole_CONF21_octanol

Title:	flusilazole_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437309
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_CONF21_octanol
Si	0.042138	0.547028	0.333337
F	5.725127	-1.284662	-0.218228
F	-3.477675	-4.310094	0.154043
N	-1.224784	2.777674	-0.849745
N	-2.487006	2.491864	-0.534869
N	-2.157671	4.701703	-0.472751
C	-0.264367	1.736630	-1.138984
C	1.822223	-0.031462	0.178024
C	-1.070904	-0.966265	0.236677
C	-0.209236	1.495180	1.928503
C	2.235592	-0.769634	-0.935684
C	-2.418540	-0.878072	-0.125621
C	2.778489	0.270219	1.148666
C	-0.570480	-2.227222	0.572589
C	3.546912	-1.195321	-1.081298
C	-3.237130	-1.997725	-0.156735
C	4.097554	-0.146234	1.026937
C	-1.370543	-3.360978	0.549721
C	-1.038653	4.095978	-0.803553
C	4.454739	-0.873672	-0.090023
C	-2.693800	-3.221374	0.182672
C	-3.011139	3.675100	-0.321714
H	0.677605	2.229259	-1.384386
H	-0.576260	1.201286	-2.038414
H	0.404559	2.396867	1.975157
H	-1.251169	1.800478	2.040294
H	0.036291	0.879851	2.796299
H	1.526647	-1.032066	-1.713013
H	-2.848575	0.080844	-0.389044
H	2.505911	0.839850	2.028866
H	0.467589	-2.345594	0.859220
H	3.856398	-1.768560	-1.945620
H	-4.278848	-1.919076	-0.440229
H	4.830068	0.090249	1.787870
H	-0.970062	-4.332194	0.810294
H	-0.089552	4.562316	-1.016578
H	-4.047738	3.797095	-0.047762

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	1.917506
Si1	C10	1.872628
Si1	C8	1.878157
Si1	C9	1.881027
F2	C20	1.341356
F3	C21	1.341861
N4	C7	1.445625
N4	C19	1.332180
N4	N5	1.331930
N5	C22	1.311563
N6	C22	1.343553
N6	C19	1.314737
C7	H23	1.090971
C7	H24	1.092174
C8	C11	1.398613
C8	C13	1.395565
C9	C14	1.397596
C9	C12	1.398271
C10	H25	1.091769
C10	H27	1.091780
C10	H26	1.091480
C11	C15	1.386352
C11	H28	1.084303
C12	H29	1.083440
C12	C16	1.387329
C13	H30	1.083296
C13	C17	1.388590
C14	C18	1.387814
C14	H31	1.083400
C15	H32	1.082329
C15	C20	1.382112
C16	C21	1.381203
C16	H33	1.082465
C17	H34	1.082368
C17	C20	1.379981
C18	C21	1.380298
C18	H35	1.082379
C19	H36	1.078723
C22	H37	1.079106

Solvation input


CPCM Dielectric	-0.02366042Eh
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	-1272.30279944	Eh
Nuclear Repulsion	1836.23092272	Eh
Electronic Energy	-3108.53372217	Eh
One Electron Energy	-5390.44553295	Eh
Two Electron Energy	2281.91181079	Eh
Potential Energy	-2539.98008562	Eh
Kinetic Energy	1267.67728618	Eh
Virial Ratio	2.00364881
Dispersion correction	-0.017659050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83337	3.06424	1.23087
y	11.19137	-11.21181	-0.02044
z	3.16588	-3.33933	-0.17345
μ [Debye]			3.15996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30279944	Eh
Final Single Point Energy	-1272.32045849
CPCM Dielectric	-0.02366042	Eh
Nuclear Repulsion	1836.23092272	Eh
Dispersion correction	-0.017659050	Eh

Report data

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