flusilazole_CONF13_gas

Title:	flusilazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209170
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_CONF13_gas
Si	0.020597	0.336849	1.330269
F	5.122859	-0.530216	-1.677373
F	-4.013775	-3.873182	-0.017529
N	-0.784463	2.567934	-0.203185
N	-0.883905	1.688034	-1.200310
N	-1.057029	3.771821	-1.993993
C	-0.622298	2.128732	1.160086
C	1.613067	0.078685	0.381864
C	-1.262320	-0.935380	0.844137
C	0.359870	0.165181	3.177003
C	1.605601	-0.416714	-0.924014
C	-0.932608	-2.288585	0.948526
C	2.850014	0.359683	0.963979
C	-2.554079	-0.613812	0.430300
C	2.781917	-0.626682	-1.625016
C	-1.848345	-3.287655	0.658696
C	4.040012	0.162872	0.279720
C	-3.490049	-1.594852	0.140942
C	-0.890742	3.808738	-0.695623
C	3.982961	-0.330654	-1.008711
C	-3.119365	-2.919659	0.261724
C	-1.045256	2.450720	-2.255541
H	-1.566938	2.231414	1.703994
H	0.096054	2.784242	1.658404
H	0.741743	-0.828676	3.414210
H	1.088032	0.889983	3.545286
H	-0.556104	0.301910	3.753978
H	0.663354	-0.640760	-1.406522
H	0.065577	-2.582307	1.254272
H	2.903265	0.734758	1.979235
H	-2.848023	0.420770	0.311524
H	2.770873	-1.012977	-2.635481
H	-1.583610	-4.333544	0.737537
H	4.995371	0.382598	0.737067
H	-4.490178	-1.337325	-0.180996
H	-0.839386	4.693677	-0.079862
H	-1.157888	2.039630	-3.246174

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	1.911314
Si1	C10	1.885471
Si1	C8	1.871385
Si1	C9	1.871034
F2	C20	1.336526
F3	C21	1.336846
N4	C7	1.441424
N4	C19	1.339173
N4	N5	1.333556
N5	C22	1.311959
N6	C22	1.346794
N6	C19	1.309496
C7	H23	1.094863
C7	H24	1.092723
C8	C11	1.396708
C8	C13	1.395656
C9	C12	1.396700
C9	C14	1.394026
C10	H26	1.091417
C10	H27	1.091148
C10	H25	1.090801
C11	C15	1.385355
C11	H28	1.082054
C12	C16	1.385899
C12	H29	1.084494
C13	C17	1.386737
C13	H30	1.083634
C14	C18	1.386437
C14	H31	1.082068
C15	C20	1.382017
C15	H32	1.081843
C16	C21	1.381485
C16	H33	1.081751
C17	C20	1.380897
C17	H34	1.081738
C18	C21	1.380981
C18	H35	1.081768
C19	H36	1.079313
C22	H37	1.078441

Total SCF energy

	Value	Units
Total Energy	-1272.27865370	Eh
Nuclear Repulsion	1872.40099727	Eh
Electronic Energy	-3144.67965096	Eh
One Electron Energy	-5463.02575649	Eh
Two Electron Energy	2318.34610552	Eh
Potential Energy	-2539.96331845	Eh
Kinetic Energy	1267.68466476	Eh
Virial Ratio	2.00362392
Dispersion correction	-0.018221235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83297	0.90081	0.06784
y	7.78414	-7.49450	0.28964
z	12.22747	-10.84192	1.38555
μ [Debye]			3.60206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.2786537	Eh
Final Single Point Energy	-1272.29687493
Nuclear Repulsion	1872.40099727	Eh
Dispersion correction	-0.018221235	Eh

Report data

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