flusilazole_CONF44_octanol

Title:	flusilazole_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209094
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_CONF44_octanol
Si	-0.105921	0.305508	1.485321
F	4.724680	-0.151260	-2.017129
F	-4.275368	-3.756278	0.036888
N	-0.460404	2.439541	-0.275738
N	0.667383	3.063673	-0.609303
N	-0.502324	2.544231	-2.443864
C	-0.729267	2.074328	1.099126
C	1.417928	0.044175	0.426683
C	-1.425357	-0.940530	0.997117
C	0.293400	0.200684	3.311831
C	1.311877	-0.387271	-0.897636
C	-1.077142	-2.276133	0.770547
C	2.684968	0.392737	0.898421
C	-2.775279	-0.597961	0.893122
C	2.418677	-0.459082	-1.730349
C	-2.027421	-3.233399	0.448443
C	3.807824	0.326793	0.086719
C	-3.745225	-1.536816	0.569854
C	-1.144733	2.125620	-1.376341
C	3.647819	-0.093840	-1.218691
C	-3.348424	-2.840600	0.352393
C	0.597869	3.110149	-1.917474
H	-1.793699	2.204679	1.300418
H	-0.214306	2.794805	1.735060
H	-0.595972	0.387720	3.916691
H	0.671296	-0.786704	3.583584
H	1.044421	0.936032	3.606777
H	0.350327	-0.675425	-1.305721
H	-0.042089	-2.590708	0.840738
H	2.816019	0.731795	1.919283
H	-3.102207	0.420058	1.066744
H	2.325922	-0.789174	-2.757030
H	-1.746774	-4.263910	0.273174
H	4.785832	0.601098	0.460498
H	-4.787809	-1.257384	0.489122
H	-2.092854	1.610099	-1.356972
H	1.372002	3.571295	-2.511509

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	1.914793
Si1	C9	1.879326
Si1	C8	1.873800
Si1	C10	1.872588
F2	C20	1.341801
F3	C21	1.340610
N4	C7	1.447729
N4	C19	1.333484
N4	N5	1.331432
N5	C22	1.310841
N6	C22	1.344535
N6	C19	1.314355
C7	H23	1.091112
C7	H24	1.090268
C8	C11	1.396858
C8	C13	1.396217
C9	C12	1.398722
C9	C14	1.396588
C10	H25	1.091705
C10	H27	1.091679
C10	H26	1.091600
C11	C15	1.386930
C11	H28	1.083579
C12	C16	1.386773
C12	H29	1.084075
C13	C17	1.387088
C13	H30	1.083648
C14	C18	1.388073
C14	H31	1.083231
C15	C20	1.380574
C15	H32	1.082422
C16	C21	1.381508
C16	H33	1.082328
C17	C20	1.380807
C17	H34	1.082337
C18	C21	1.380070
C18	H35	1.082396
C19	H36	1.079384
C22	H37	1.079266

Solvation input


CPCM Dielectric	-0.02696513Eh
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	-1272.30015294	Eh
Nuclear Repulsion	1897.75511658	Eh
Electronic Energy	-3170.05526952	Eh
One Electron Energy	-5513.70811602	Eh
Two Electron Energy	2343.65284650	Eh
Potential Energy	-2539.97873280	Eh
Kinetic Energy	1267.67857986	Eh
Virial Ratio	2.00364570
Dispersion correction	-0.019615535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33214	0.54192	-0.79022
y	6.33012	-6.60328	-0.27316
z	12.24190	-10.15916	2.08273
μ [Debye]			5.70454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30015294	Eh
Final Single Point Energy	-1272.31976847
CPCM Dielectric	-0.02696513	Eh
Nuclear Repulsion	1897.75511658	Eh
Dispersion correction	-0.019615535	Eh

Report data

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