flusilazole_CONF14_gas

Title:	flusilazole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437332
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF14_gas
Si	0.158232	0.450752	1.303416
F	5.407484	-0.953702	-1.206731
F	-4.116477	-3.410821	-0.319394
N	-0.966052	2.466152	-0.315158
N	-0.551357	1.746109	-1.358077
N	-2.094484	3.227976	-2.011188
C	-0.412795	2.250391	0.998200
C	1.778348	0.054094	0.454735
C	-1.176292	-0.758998	0.798343
C	0.426511	0.359474	3.166600
C	2.361054	-1.193724	0.689852
C	-1.169999	-1.350179	-0.466892
C	2.466317	0.944704	-0.368286
C	-2.210977	-1.099575	1.670903
C	3.580413	-1.547155	0.134522
C	-2.154208	-2.245856	-0.851806
C	3.691193	0.616983	-0.929547
C	-3.209259	-1.990162	1.306043
C	-1.887933	3.346925	-0.723017
C	4.228866	-0.627535	-0.667157
C	-3.161506	-2.549590	0.044294
C	-1.251333	2.236335	-2.354269
H	-1.181357	2.484703	1.738170
H	0.414539	2.944570	1.178425
H	1.192224	1.068980	3.483949
H	-0.477523	0.577898	3.737464
H	0.766602	-0.632845	3.465142
H	1.854472	-1.921471	1.314331
H	-0.383958	-1.104543	-1.169179
H	2.040442	1.911438	-0.600883
H	-2.249206	-0.672866	2.666289
H	4.021358	-2.517634	0.318500
H	-2.143823	-2.702150	-1.832549
H	4.217822	1.313358	-1.568310
H	-4.008487	-2.249256	1.987487
H	-2.376331	4.042001	-0.057245
H	-1.152252	1.859729	-3.359978

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	1.884611
Si1	C7	1.912571
Si1	C8	1.871463
Si1	C9	1.870708
F2	C20	1.336662
F3	C21	1.336397
N4	C19	1.338647
N4	N5	1.333459
N4	C7	1.441373
N5	C22	1.312511
N6	C19	1.310037
N6	C22	1.346091
C7	H24	1.094919
C7	H23	1.092312
C8	C11	1.397096
C8	C13	1.394221
C9	C14	1.395681
C9	C12	1.396551
C10	H26	1.091271
C10	H25	1.091066
C10	H27	1.090636
C11	H28	1.084534
C11	C15	1.385692
C12	C16	1.385303
C12	H29	1.082314
C13	C17	1.386628
C13	H30	1.081686
C14	H31	1.083668
C14	C18	1.386663
C15	H32	1.081716
C15	C20	1.381623
C16	C21	1.381991
C16	H33	1.081743
C17	H34	1.081801
C17	C20	1.380857
C18	C21	1.381032
C18	H35	1.081786
C19	H36	1.079313
C22	H37	1.078471

Total SCF energy

	Value	Units
Total Energy	-1272.27867240	Eh
Nuclear Repulsion	1874.58268222	Eh
Electronic Energy	-3146.86135461	Eh
One Electron Energy	-5467.39298391	Eh
Two Electron Energy	2320.53162930	Eh
Potential Energy	-2539.96392870	Eh
Kinetic Energy	1267.68525630	Eh
Virial Ratio	2.00362347
Dispersion correction	-0.018285292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78998	0.95161	0.16163
y	8.35462	-7.96750	0.38712
z	11.83509	-10.46054	1.37454
μ [Debye]			3.65291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.2786724	Eh
Final Single Point Energy	-1272.29695769
Nuclear Repulsion	1874.58268222	Eh
Dispersion correction	-0.018285292	Eh

Report data

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