flusilazole_CONF45_water

Title:	flusilazole_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209044
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_CONF45_water
Si	-0.153708	0.514042	1.436675
F	4.809165	-0.240594	-1.815773
F	-4.175698	-3.811058	0.408826
N	-0.524241	2.339460	-0.629303
N	0.569002	2.958833	-1.074191
N	-0.542920	2.021318	-2.782478
C	-0.790209	2.196386	0.788586
C	1.415214	0.156310	0.479112
C	-1.422361	-0.816331	1.057303
C	0.160968	0.652409	3.276057
C	2.660026	0.569414	0.956423
C	-2.774302	-0.525592	0.865361
C	1.360903	-0.411720	-0.795816
C	-1.036267	-2.159731	1.023538
C	3.811884	0.435241	0.194756
C	-3.711892	-1.525056	0.643827
C	2.496209	-0.549600	-1.580013
C	-1.953639	-3.176949	0.807393
C	-1.163938	1.775380	-1.650687
C	3.702650	-0.117260	-1.065868
C	-3.279353	-2.835588	0.620442
C	0.509683	2.740368	-2.364059
H	-1.855527	2.348429	0.969359
H	-0.276240	3.008647	1.301839
H	0.525253	-0.289775	3.688756
H	0.896034	1.425359	3.507718
H	-0.758651	0.908762	3.805665
H	2.750343	1.013149	1.940636
H	-3.126457	0.498489	0.888445
H	0.417773	-0.756527	-1.203039
H	0.002336	-2.434471	1.166286
H	4.772442	0.759033	0.573219
H	-4.756087	-1.285020	0.493449
H	2.441354	-0.985513	-2.568810
H	-1.642107	-4.212872	0.784064
H	-2.080157	1.217314	-1.534088
H	1.262093	3.129657	-3.031970

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	1.911919
Si1	C9	1.877044
Si1	C8	1.872542
Si1	C10	1.871228
F2	C20	1.342365
F3	C21	1.341550
N4	C7	1.449696
N4	N5	1.332940
N4	C19	1.330648
N5	C22	1.309582
N6	C22	1.341671
N6	C19	1.314192
C7	H23	1.091191
C7	H24	1.089661
C8	C13	1.396800
C8	C11	1.395721
C9	C14	1.398189
C9	C12	1.396107
C10	H27	1.091742
C10	H26	1.091531
C10	H25	1.091208
C11	C15	1.387413
C11	H28	1.083390
C12	C16	1.388193
C12	H29	1.083184
C13	C17	1.386685
C13	H30	1.083613
C14	C18	1.386731
C14	H31	1.083769
C15	C20	1.380711
C15	H32	1.082011
C16	C21	1.380265
C16	H33	1.081931
C17	C20	1.380856
C17	H34	1.082011
C18	C21	1.381664
C18	H35	1.082004
C19	H36	1.079115
C22	H37	1.078783

Solvation input


CPCM Dielectric	-0.03070469Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.29162314	Eh
Nuclear Repulsion	1902.44466122	Eh
Electronic Energy	-3174.73628436	Eh
One Electron Energy	-5523.06199133	Eh
Two Electron Energy	2348.32570697	Eh
Potential Energy	-2540.01174597	Eh
Kinetic Energy	1267.72012283	Eh
Virial Ratio	2.00360608
Dispersion correction	-0.019808763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.88657	1.02641	-0.86016
y	7.79389	-7.75672	0.03718
z	11.28245	-9.07227	2.21018
μ [Debye]			6.02903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29162314	Eh
Final Single Point Energy	-1272.3114319
CPCM Dielectric	-0.03070469	Eh
Nuclear Repulsion	1902.44466122	Eh
Dispersion correction	-0.019808763	Eh

Report data

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