flusilazole_CONF25_gas

Title:	flusilazole_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209157
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_CONF25_gas
Si	0.355453	0.587963	0.775866
F	5.891196	-1.261544	-0.596365
F	-3.716043	-3.552014	-0.704449
N	-1.353521	2.532145	-0.317794
N	-1.921084	2.944447	0.817271
N	-3.419067	2.961600	-0.848300
C	0.025750	2.105885	-0.346051
C	2.086949	0.006181	0.344987
C	-0.906932	-0.723471	0.325925
C	0.253459	1.064736	2.583627
C	3.033470	-0.245584	1.339371
C	-2.264914	-0.528489	0.598476
C	2.480303	-0.190031	-0.981832
C	-0.536820	-1.915811	-0.298734
C	4.317090	-0.673854	1.035744
C	-3.218373	-1.472641	0.253993
C	3.756470	-0.616773	-1.311900
C	-1.474102	-2.876086	-0.649593
C	-2.261622	2.542721	-1.300171
C	4.657673	-0.851553	-0.290512
C	-2.804268	-2.634789	-0.368573
C	-3.158641	3.194537	0.450267
H	0.667580	2.945089	-0.068710
H	0.269351	1.853790	-1.379665
H	1.009585	1.807541	2.842869
H	-0.717210	1.503843	2.809640
H	0.391610	0.198787	3.232475
H	2.774203	-0.107626	2.381853
H	-2.599752	0.374003	1.095768
H	1.778916	-0.015716	-1.790473
H	0.506013	-2.114400	-0.514419
H	5.043003	-0.866106	1.814461
H	-4.266959	-1.310085	0.464258
H	4.050769	-0.764732	-2.342326
H	-1.177668	-3.798525	-1.130885
H	-2.039878	2.241099	-2.312163
H	-3.894164	3.562701	1.148282

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	1.916113
Si1	C8	1.876754
Si1	C9	1.875079
Si1	C10	1.872355
F2	C20	1.335372
F3	C21	1.336207
N4	C7	1.443913
N4	C19	1.337843
N4	N5	1.334351
N5	C22	1.314832
N6	C22	1.344752
N6	C19	1.311231
C7	H23	1.092304
C7	H24	1.091445
C8	C13	1.397739
C8	C11	1.395739
C9	C12	1.398720
C9	C14	1.396014
C10	H25	1.091188
C10	H27	1.090852
C10	H26	1.089080
C11	C15	1.386825
C11	H28	1.083061
C12	C16	1.385343
C12	H29	1.083470
C13	C17	1.385516
C13	H30	1.084541
C14	C18	1.386985
C14	H31	1.083263
C15	C20	1.380771
C15	H32	1.081809
C16	C21	1.381904
C16	H33	1.081743
C17	C20	1.382216
C17	H34	1.081796
C18	C21	1.380774
C18	H35	1.081854
C19	H36	1.079015
C22	H37	1.078779

Total SCF energy

	Value	Units
Total Energy	-1272.28076913	Eh
Nuclear Repulsion	1858.68730115	Eh
Electronic Energy	-3130.96807029	Eh
One Electron Energy	-5435.14076670	Eh
Two Electron Energy	2304.17269641	Eh
Potential Energy	-2539.95747760	Eh
Kinetic Energy	1267.67670847	Eh
Virial Ratio	2.00363189
Dispersion correction	-0.018333055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66717	1.69467	1.02750
y	9.52645	-9.55761	-0.03116
z	6.43945	-6.40861	0.03084
μ [Debye]			2.61407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.28076913	Eh
Final Single Point Energy	-1272.29910219
Nuclear Repulsion	1858.68730115	Eh
Dispersion correction	-0.018333055	Eh

Report data

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