flusilazole_CONF1_gas

Title:	flusilazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209174
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_CONF1_gas
Si	0.328343	0.557147	1.264945
F	5.534593	-0.968064	-1.271797
F	-4.118911	-3.131406	-0.289603
N	-1.132670	2.318438	-0.373716
N	-0.799399	1.695531	-1.503016
N	-2.866947	2.533717	-1.668833
C	-0.243303	2.323435	0.761500
C	1.953247	0.100507	0.454986
C	-1.042559	-0.621723	0.787298
C	0.537606	0.595960	3.135438
C	2.175549	0.277963	-0.914651
C	-0.828673	-1.687373	-0.085840
C	2.987584	-0.450153	1.214727
C	-2.334024	-0.436513	1.284715
C	3.378318	-0.079510	-1.503230
C	-1.857233	-2.541910	-0.452347
C	4.198208	-0.814887	0.645151
C	-3.378970	-1.273299	0.928931
C	-2.372454	2.807472	-0.486119
C	4.372221	-0.621916	-0.710917
C	-3.119086	-2.316926	0.061083
C	-1.866060	1.852436	-2.253585
H	-0.780268	2.780114	1.595597
H	0.615499	2.966773	0.554000
H	1.293854	1.317141	3.450004
H	-0.398606	0.869292	3.625258
H	0.823798	-0.379595	3.530302
H	1.395585	0.704639	-1.533578
H	0.158410	-1.858262	-0.497249
H	2.861027	-0.604277	2.279314
H	-2.546306	0.378860	1.968019
H	3.544500	0.061921	-2.562961
H	-1.685165	-3.367122	-1.130331
H	4.993787	-1.240109	1.242179
H	-4.378589	-1.120132	1.312612
H	-2.865522	3.351995	0.304626
H	-1.920176	1.457201	-3.255582

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	1.923541
Si1	C10	1.882562
Si1	C8	1.872129
Si1	C9	1.870094
F2	C20	1.336231
F3	C21	1.336416
N4	C7	1.442121
N4	C19	1.337480
N4	N5	1.332067
N5	C22	1.313674
N6	C22	1.344564
N6	C19	1.310831
C7	H24	1.092923
C7	H23	1.092065
C8	C11	1.398862
C8	C13	1.396526
C9	C14	1.396284
C9	C12	1.394176
C10	H26	1.091388
C10	H25	1.091313
C10	H27	1.090656
C11	C15	1.385953
C11	H28	1.083267
C12	C16	1.386541
C12	H29	1.082956
C13	C17	1.386744
C13	H30	1.083105
C14	C18	1.385173
C14	H31	1.084805
C15	C20	1.381958
C15	H32	1.081965
C16	C21	1.380761
C16	H33	1.081778
C17	C20	1.380738
C17	H34	1.081759
C18	C21	1.381976
C18	H35	1.081623
C19	H36	1.079305
C22	H37	1.078488

Total SCF energy

	Value	Units
Total Energy	-1272.27899580	Eh
Nuclear Repulsion	1885.62009992	Eh
Electronic Energy	-3157.89909572	Eh
One Electron Energy	-5489.43389530	Eh
Two Electron Energy	2331.53479958	Eh
Potential Energy	-2539.96249746	Eh
Kinetic Energy	1267.68350166	Eh
Virial Ratio	2.00362511
Dispersion correction	-0.018908149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34347	0.77076	0.42730
y	8.78562	-8.30153	0.48409
z	11.50248	-10.16063	1.34185
μ [Debye]			3.78506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.2789958	Eh
Final Single Point Energy	-1272.29790395
Nuclear Repulsion	1885.62009992	Eh
Dispersion correction	-0.018908149	Eh

Report data

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