Flusilazole_0e

Title:	Flusilazole_0e
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285316
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H16F2N3Si
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
Flusilazole_0e
C	0.156134	-1.291671	2.361178
Si	0.366096	-0.573609	0.658962
C	-0.222470	-1.911138	-0.608457
N	-1.649517	-2.235735	-0.560844
C	-2.285108	-3.394943	-0.442370
N	-3.605253	-3.238941	-0.472107
C	-3.782561	-1.938934	-0.619737
N	-2.612898	-1.306487	-0.682147
C	-0.782131	0.888036	0.399441
C	-1.700850	1.280530	1.379818
C	-2.589108	2.323521	1.169259
C	-2.556120	2.984267	-0.045230
F	-3.409029	3.979579	-0.260955
C	-1.659942	2.642227	-1.043347
C	-0.777811	1.600208	-0.808141
C	2.132748	-0.236099	0.208804
C	2.550096	-0.077569	-1.117108
C	3.865083	0.209888	-1.434690
C	4.776469	0.341899	-0.402999
F	6.043241	0.619246	-0.698200
C	4.413942	0.192589	0.921972
C	3.092641	-0.096308	1.215894
H	-0.868889	-1.621740	2.541169
H	0.401416	-0.562647	3.134897
H	0.812682	-2.151777	2.499413
H	0.303072	-2.844773	-0.410224
H	0.014811	-1.622014	-1.633517
H	-1.759854	-4.331744	-0.341078
H	-4.728156	-1.423808	-0.684671
H	-1.729456	0.769135	2.334681
H	-3.293487	2.634549	1.928813
H	-1.652996	3.198347	-1.970907
H	-0.060623	1.354069	-1.583917
H	1.846727	-0.178652	-1.936843
H	4.193084	0.331617	-2.457778
H	5.159669	0.301757	1.697300
H	2.814586	-0.213183	2.256738
H	-2.370488	-0.317556	-0.691473

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	Si2	1.859365
C1	H23	1.091794
C1	H24	1.091000
C1	H25	1.090847
Si2	C3	1.934359
Si2	C9	1.876748
Si2	C16	1.854081
C3	N4	1.464272
C3	H27	1.091166
C3	H26	1.089571
N4	N8	1.343994
N4	C5	1.327319
C5	N6	1.329663
C5	H28	1.078771
N6	C7	1.320322
C7	N8	1.331163
C7	H29	1.078759
N8	H38	1.018251
C9	C15	1.401949
C9	C10	1.399727
C10	C11	1.386062
C10	H30	1.083562
C11	C12	1.382988
C11	H31	1.081578
C12	C14	1.384328
C12	F13	1.328396
C14	C15	1.385381
C14	H32	1.081520
C15	H33	1.084791
C16	C17	1.399055
C16	C22	1.398273
C17	C18	1.382997
C17	H34	1.084855
C18	C19	1.382909
C18	H35	1.081255
C19	C21	1.381762
C19	F20	1.329953
C21	C22	1.384084
C21	H36	1.081277
C22	H37	1.083665

Total SCF energy

	Value	Units
Total Energy	-1272.64265153	Eh
Nuclear Repulsion	1867.47853864	Eh
Electronic Energy	-3140.12119017	Eh
One Electron Energy	-5431.25783548	Eh
Two Electron Energy	2291.13664530	Eh
Potential Energy	-2539.84279979	Eh
Kinetic Energy	1267.20014827	Eh
Virial Ratio	2.00429490
Dispersion correction	-0.018915203	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.56594	1.40918	-2.15676
y	-11.01951	8.90414	-2.11537
z	5.45844	-5.70889	-0.25045
μ [Debye]			7.70510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.64265153	Eh
Nuclear Repulsion	1867.47853864	Eh
Zero point vibrational energy	0.29721768	Eh
Dispersion correction	-0.018915203	Eh

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