simeconazole_CONF19_gas

Title:	simeconazole_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206695
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF19_gas
Si	-3.434990	0.777838	-0.247657
F	3.205955	-4.053347	0.183724
O	-0.698859	0.698553	1.533653
N	1.248989	1.681246	-0.483859
N	1.609223	2.123581	0.725314
N	3.388250	2.037796	-0.625975
C	-1.928344	-0.386611	-0.156520
C	-0.554519	0.155423	0.249469
C	-0.109941	1.263241	-0.729279
C	-3.385812	1.830258	-1.819581
C	-3.615086	1.895435	1.252463
C	-4.930862	-0.365968	-0.366934
C	0.471694	-0.976816	0.234509
C	0.858284	-1.577684	-0.961814
C	1.029010	-1.455335	1.413542
C	1.778165	-2.611958	-0.991886
C	1.950835	-2.492863	1.405878
C	2.326071	1.627069	-1.273455
C	2.316302	-3.054912	0.201151
C	2.900172	2.323929	0.593554
H	-1.851049	-0.901470	-1.120025
H	-2.183854	-1.173926	0.560620
H	-0.765945	2.128599	-0.621209
H	-0.172662	0.933092	-1.765804
H	-3.184264	1.225981	-2.706257
H	-2.637778	2.623424	-1.786058
H	-4.350160	2.316625	-1.978641
H	-3.606272	1.321747	2.179230
H	-4.557111	2.445318	1.208568
H	-2.807549	2.623394	1.322312
H	-5.026560	-0.993915	0.520414
H	-4.867485	-1.030978	-1.230039
H	-5.858109	0.201388	-0.463493
H	0.077524	1.248782	1.722733
H	0.432532	-1.249370	-1.903007
H	0.736545	-1.024261	2.360265
H	2.073070	-3.070174	-1.926257
H	2.379993	-2.858980	2.328925
H	2.289871	1.289953	-2.297801
H	3.505268	2.691578	1.407052

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	1.906366
Si1	C10	1.892340
Si1	C12	1.886837
Si1	C11	1.879313
F2	C19	1.337407
O3	C8	1.401768
O3	H34	0.970193
N4	C9	1.442792
N4	N5	1.336985
N4	C18	1.336601
N5	C20	1.313031
N6	C20	1.344375
N6	C18	1.310020
C7	C8	1.531673
C7	H22	1.095190
C7	H21	1.095169
C8	C9	1.543651
C8	C13	1.528170
C9	H23	1.091268
C9	H24	1.089640
C10	H25	1.091772
C10	H27	1.091705
C10	H26	1.090775
C11	H29	1.091654
C11	H28	1.089997
C11	H30	1.089458
C12	H32	1.091423
C12	H33	1.091331
C12	H31	1.091266
C13	C14	1.393443
C13	C15	1.389137
C14	C16	1.384488
C14	H35	1.083928
C15	C17	1.387906
C15	H36	1.080576
C16	C19	1.381715
C16	H37	1.081656
C17	C19	1.378707
C17	H38	1.081774
C18	H39	1.079001
C20	H40	1.078465

Total SCF energy

	Value	Units
Total Energy	-1174.47439128	Eh
Nuclear Repulsion	1749.54231187	Eh
Electronic Energy	-2924.01670315	Eh
One Electron Energy	-5083.45438831	Eh
Two Electron Energy	2159.43768516	Eh
Potential Energy	-2344.51528893	Eh
Kinetic Energy	1170.04089765	Eh
Virial Ratio	2.00378918
Dispersion correction	-0.021042250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.20984	30.29224	-0.91760
y	11.91685	-11.75450	0.16234
z	-4.06911	3.36604	-0.70307
μ [Debye]			2.96710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47439128	Eh
Final Single Point Energy	-1174.49543353
Nuclear Repulsion	1749.54231187	Eh
Dispersion correction	-0.021042250	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License