flusilazole_CONF3_octanol

Title:	flusilazole_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437306
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_CONF3_octanol
Si	-0.634509	0.455736	0.773008
F	4.909579	-0.341220	-1.343549
F	-3.694891	-4.695927	1.009821
N	-0.529527	2.587487	-0.988534
N	-0.009846	3.466436	-0.132530
N	0.892923	3.732274	-2.161862
C	-1.458395	1.572554	-0.545052
C	1.111655	0.152605	0.165351
C	-1.589726	-1.160749	0.813058
C	-0.647097	1.273380	2.455984
C	2.201551	0.820857	0.725298
C	-2.958941	-1.203235	0.538283
C	1.351168	-0.687802	-0.925206
C	-0.959922	-2.358726	1.160193
C	3.486664	0.661820	0.226269
C	-3.679467	-2.387425	0.601708
C	2.626063	-0.864086	-1.441693
C	-1.657974	-3.555652	1.230174
C	0.020554	2.749168	-2.190455
C	3.671607	-0.180058	-0.851938
C	-3.009741	-3.544448	0.947387
C	0.833447	4.135731	-0.881604
H	-1.738894	0.980880	-1.417778
H	-2.368883	2.054002	-0.181905
H	-0.157679	0.648715	3.205876
H	-0.152715	2.245128	2.444789
H	-1.674553	1.434813	2.789794
H	2.061702	1.484487	1.569753
H	-3.495652	-0.301531	0.266522
H	0.533401	-1.225633	-1.391754
H	0.101038	-2.374436	1.381214
H	4.325943	1.184085	0.667099
H	-4.739563	-2.408409	0.384433
H	2.802757	-1.517990	-2.285928
H	-1.159268	-4.478117	1.498332
H	-0.241431	2.141502	-3.042217
H	1.426304	4.945518	-0.484909

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	1.871125
Si1	C7	1.913989
Si1	C9	1.878049
Si1	C8	1.873559
F2	C20	1.341726
F3	C21	1.341355
N4	C7	1.445531
N4	N5	1.332427
N4	C19	1.331670
N5	C22	1.311568
N6	C22	1.343643
N6	C19	1.314664
C7	H24	1.092088
C7	H23	1.091058
C8	C11	1.395699
C8	C13	1.397485
C9	C12	1.397160
C9	C14	1.397249
C10	H25	1.091822
C10	H27	1.092317
C10	H26	1.090336
C11	H28	1.083082
C11	C15	1.387746
C12	H29	1.083966
C12	C16	1.387619
C13	C17	1.386792
C13	H30	1.084284
C14	C18	1.387374
C14	H31	1.083851
C15	C20	1.380396
C15	H32	1.082350
C16	C21	1.380844
C16	H33	1.082336
C17	H34	1.082379
C17	C20	1.381618
C18	C21	1.381075
C18	H35	1.082385
C19	H36	1.078607
C22	H37	1.079167

Solvation input


CPCM Dielectric	-0.02563413Eh
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	-1272.30297211	Eh
Nuclear Repulsion	1871.73280165	Eh
Electronic Energy	-3144.03577376	Eh
One Electron Energy	-5461.61197420	Eh
Two Electron Energy	2317.57620044	Eh
Potential Energy	-2539.98945208	Eh
Kinetic Energy	1267.68647997	Eh
Virial Ratio	2.00364167
Dispersion correction	-0.018723382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.20250	3.91520	-1.28730
y	9.05340	-9.74552	-0.69212
z	5.34771	-4.99717	0.35054
μ [Debye]			3.82035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30297211	Eh
Final Single Point Energy	-1272.32169549
CPCM Dielectric	-0.02563413	Eh
Nuclear Repulsion	1871.73280165	Eh
Dispersion correction	-0.018723382	Eh

Report data

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