flusilazole_CONF56_gas

Title:	flusilazole_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209140
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_CONF56_gas
Si	0.275853	0.599313	1.331759
F	5.300550	-0.952463	-1.517804
F	-4.150865	-3.201963	0.007576
N	-0.986307	2.361642	-0.452443
N	-0.215110	2.362324	-1.540101
N	-2.376012	2.267988	-2.122044
C	-0.403701	2.327140	0.867854
C	1.818268	0.160303	0.370290
C	-1.079932	-0.630276	0.945054
C	0.643604	0.636378	3.175689
C	2.593268	1.093657	-0.317857
C	-1.883124	-1.187697	1.940528
C	2.257776	-1.165874	0.386850
C	-1.350486	-0.978054	-0.381799
C	3.769317	0.728714	-0.955169
C	-2.919254	-2.058419	1.637263
C	3.428273	-1.553698	-0.244815
C	-2.384580	-1.839605	-0.708885
C	-2.272738	2.295658	-0.815454
C	4.168859	-0.591999	-0.904893
C	-3.153395	-2.367093	0.311498
C	-1.091185	2.312038	-2.518161
H	-1.185962	2.585429	1.584788
H	0.350293	3.113092	0.938832
H	-0.230206	0.896493	3.775556
H	1.008544	-0.331304	3.522847
H	1.422132	1.367760	3.397850
H	2.272168	2.123766	-0.389803
H	-1.703321	-0.950243	2.982291
H	1.673148	-1.925337	0.893870
H	-0.742324	-0.575066	-1.183785
H	4.363212	1.456453	-1.491388
H	-3.535117	-2.491647	2.413992
H	3.760067	-2.583073	-0.230760
H	-2.593458	-2.097603	-1.738264
H	-3.085001	2.266347	-0.106216
H	-0.787202	2.310801	-3.553084

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	1.913737
Si1	C10	1.880610
Si1	C9	1.870717
Si1	C8	1.869812
F2	C20	1.336532
F3	C21	1.335785
N4	C7	1.443539
N4	C19	1.338296
N4	N5	1.333321
N5	C22	1.314016
N6	C22	1.345225
N6	C19	1.310957
C7	H23	1.092081
C7	H24	1.091451
C8	C13	1.397207
C8	C11	1.394748
C9	C14	1.398102
C9	C12	1.395279
C10	H25	1.091350
C10	H27	1.091046
C10	H26	1.090921
C11	C15	1.386521
C11	H28	1.081391
C12	C16	1.386972
C12	H29	1.083505
C13	C17	1.385450
C13	H30	1.084271
C14	C18	1.385137
C14	H31	1.084178
C15	C20	1.380740
C15	H32	1.081594
C16	C21	1.381215
C16	H33	1.081796
C17	C20	1.381679
C17	H34	1.081618
C18	C21	1.382209
C18	H35	1.081579
C19	H36	1.078726
C22	H37	1.078644

Total SCF energy

	Value	Units
Total Energy	-1272.27934691	Eh
Nuclear Repulsion	1888.12843157	Eh
Electronic Energy	-3160.40777849	Eh
One Electron Energy	-5494.34319470	Eh
Two Electron Energy	2333.93541621	Eh
Potential Energy	-2539.96730532	Eh
Kinetic Energy	1267.68795841	Eh
Virial Ratio	2.00362186
Dispersion correction	-0.019102378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41372	0.54135	0.12763
y	8.42232	-8.14244	0.27988
z	11.62372	-10.09810	1.52562
μ [Debye]			3.95585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27934691	Eh
Final Single Point Energy	-1272.29844929
Nuclear Repulsion	1888.12843157	Eh
Dispersion correction	-0.019102378	Eh

Report data

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