simeconazole_CONF12_gas

Title:	simeconazole_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434215
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF12_gas
Si	-3.297813	0.260770	0.029548
F	2.007349	-4.093532	0.387418
O	-0.719966	1.573515	0.937677
N	1.815068	1.870090	-0.557418
N	1.988088	2.345117	0.680644
N	3.934526	1.619868	-0.146142
C	-1.803800	0.828781	-1.014944
C	-0.465177	0.934930	-0.285638
C	0.493956	1.802257	-1.132436
C	-2.881548	-1.115568	1.241923
C	-4.558975	-0.384630	-1.221628
C	-4.047954	1.727746	0.939837
C	0.178675	-0.435803	-0.089636
C	0.408246	-1.274741	-1.178467
C	0.591996	-0.870218	1.163577
C	1.021817	-2.507773	-1.031002
C	1.208167	-2.101405	1.334018
C	2.985637	1.430400	-1.029613
C	1.415350	-2.904468	0.232282
C	3.274193	2.174658	0.884915
H	-2.071960	1.811611	-1.422442
H	-1.712986	0.165739	-1.878583
H	0.088696	2.812803	-1.217742
H	0.593471	1.395065	-2.138163
H	-2.381241	-1.956565	0.760740
H	-3.795449	-1.496701	1.702657
H	-2.232611	-0.760978	2.041762
H	-5.493474	-0.669907	-0.735362
H	-4.187078	-1.265464	-1.748516
H	-4.804888	0.366284	-1.974936
H	-4.950018	1.435496	1.480390
H	-4.330000	2.524382	0.248966
H	-3.347283	2.149282	1.659311
H	0.104912	1.957755	1.275114
H	0.101099	-0.976500	-2.174211
H	0.420302	-0.253026	2.033613
H	1.190963	-3.152656	-1.882882
H	1.522386	-2.432601	2.314672
H	3.097930	0.988466	-2.007598
H	3.748406	2.467363	1.808432

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	1.880807
Si1	C11	1.890109
Si1	C7	1.909365
Si1	C12	1.882380
F2	C19	1.337312
O3	H34	0.970530
O3	C8	1.403285
N4	N5	1.337305
N4	C18	1.336610
N4	C9	1.442423
N5	C20	1.313335
N6	C20	1.344214
N6	C18	1.310271
C7	C8	1.528092
C7	H21	1.097233
C7	H22	1.092586
C8	C9	1.545723
C8	C13	1.527047
C9	H24	1.089585
C9	H23	1.092115
C10	H25	1.090468
C10	H26	1.092132
C10	H27	1.089310
C11	H30	1.091704
C11	H29	1.091690
C11	H28	1.091387
C12	H32	1.091550
C12	H33	1.089163
C12	H31	1.091479
C13	C14	1.393583
C13	C15	1.389278
C14	C16	1.385129
C14	H35	1.083879
C15	H36	1.080448
C15	C17	1.387277
C16	C19	1.381348
C16	H37	1.081750
C17	C19	1.379006
C17	H38	1.081715
C18	H39	1.079060
C20	H40	1.078628

Total SCF energy

	Value	Units
Total Energy	-1174.47720912	Eh
Nuclear Repulsion	1773.45788832	Eh
Electronic Energy	-2947.93509744	Eh
One Electron Energy	-5131.44078044	Eh
Two Electron Energy	2183.50568301	Eh
Potential Energy	-2344.51845662	Eh
Kinetic Energy	1170.04124750	Eh
Virial Ratio	2.00379129
Dispersion correction	-0.021998285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.56393	27.07177	-0.49216
y	8.06683	-7.77278	0.29405
z	-2.49654	1.62967	-0.86687
μ [Debye]			2.64170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47720912	Eh
Final Single Point Energy	-1174.49920741
Nuclear Repulsion	1773.45788832	Eh
Dispersion correction	-0.021998285	Eh

Report data

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