flusilazole_CONF70_gas

Title:	flusilazole_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209133
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_CONF70_gas
Si	0.263105	0.635354	0.318821
F	5.769171	-1.541407	-0.591048
F	-3.870986	-3.693940	0.482624
N	-1.394881	2.468508	-0.941277
N	-1.357858	3.693579	-0.413984
N	-3.480270	3.014747	-0.656299
C	-0.176026	1.729383	-1.184525
C	1.971899	-0.074495	0.019641
C	-1.015959	-0.730744	0.390144
C	0.215874	1.688788	1.866954
C	3.047577	0.781227	-0.233394
C	-1.216653	-1.578420	-0.703374
C	2.231487	-1.444865	0.062642
C	-1.820957	-0.923151	1.513056
C	4.329842	0.300259	-0.440957
C	-2.174412	-2.579278	-0.684798
C	3.506811	-1.950445	-0.142342
C	-2.786108	-1.918282	1.556591
C	-2.667815	2.072285	-1.070349
C	4.537033	-1.065741	-0.392327
C	-2.946241	-2.731801	0.452628
C	-2.630491	3.982580	-0.264841
H	0.607083	2.455260	-1.403706
H	-0.299832	1.125170	-2.085704
H	-0.767149	2.131172	2.029704
H	0.482138	1.107909	2.750624
H	0.925458	2.513182	1.793855
H	2.895769	1.854676	-0.267799
H	-0.610261	-1.467703	-1.596126
H	1.426859	-2.142181	0.262447
H	-1.703277	-0.285258	2.380167
H	5.156689	0.970300	-0.635080
H	-2.322770	-3.231799	-1.534826
H	3.699845	-3.014315	-0.106415
H	-3.406950	-2.058947	2.431157
H	-2.949408	1.107024	-1.462949
H	-2.954065	4.929848	0.137290

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	1.910441
Si1	C8	1.874399
Si1	C10	1.873144
Si1	C9	1.872783
F2	C20	1.335632
F3	C21	1.334828
N4	C7	1.446058
N4	C19	1.339408
N4	N5	1.334244
N5	C22	1.313530
N6	C22	1.346129
N6	C19	1.311394
C7	H24	1.092028
C7	H23	1.090045
C8	C11	1.397630
C8	C13	1.395403
C9	C12	1.398075
C9	C14	1.394982
C10	H26	1.090500
C10	H25	1.090195
C10	H27	1.090174
C11	C15	1.385141
C11	H28	1.084676
C12	C16	1.385411
C12	H29	1.084885
C13	C17	1.387112
C13	H30	1.083327
C14	C18	1.386974
C14	H31	1.082884
C15	C20	1.382479
C15	H32	1.081811
C16	C21	1.383012
C16	H33	1.081823
C17	C20	1.380779
C17	H34	1.081837
C18	C21	1.380648
C18	H35	1.081710
C19	H36	1.079425
C22	H37	1.078761

Total SCF energy

	Value	Units
Total Energy	-1272.27940197	Eh
Nuclear Repulsion	1849.65909155	Eh
Electronic Energy	-3121.93849352	Eh
One Electron Energy	-5416.87325141	Eh
Two Electron Energy	2294.93475789	Eh
Potential Energy	-2539.96091948	Eh
Kinetic Energy	1267.68151751	Eh
Virial Ratio	2.00362700
Dispersion correction	-0.018178159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06847	1.83551	0.76704
y	10.50410	-11.07947	-0.57537
z	2.96895	-2.97912	-0.01017
μ [Debye]			2.43735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27940197	Eh
Final Single Point Energy	-1272.29758013
Nuclear Repulsion	1849.65909155	Eh
Dispersion correction	-0.018178159	Eh

Report data

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