flusilazole_CONF6_water

Title:	flusilazole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437269
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_CONF6_water
Si	-0.580341	0.421215	0.857826
F	4.776468	-0.321000	-1.715669
F	-3.660427	-4.722103	0.890986
N	-0.591584	2.679316	-0.730209
N	0.035827	3.482869	0.129591
N	0.794693	3.824476	-1.953911
C	-1.501569	1.650675	-0.279484
C	1.105029	0.162087	0.080648
C	-1.545123	-1.189037	0.835604
C	-0.432944	1.088869	2.599164
C	2.257307	0.719318	0.636926
C	-0.906897	-2.409239	1.073094
C	1.235162	-0.554186	-1.112329
C	-2.924955	-1.208154	0.617729
C	3.501190	0.563464	0.041085
C	-1.608419	-3.606032	1.094851
C	2.466612	-0.723645	-1.727520
C	-3.649093	-2.392085	0.634095
C	-0.120800	2.881136	-1.957403
C	3.578407	-0.158734	-1.132619
C	-2.971455	-3.570825	0.874055
C	0.849177	4.149533	-0.652572
H	-1.878134	1.139331	-1.166396
H	-2.361335	2.114243	0.208101
H	-1.424951	1.254931	3.024349
H	0.088582	0.386056	3.250883
H	0.098775	2.039971	2.628533
H	2.201129	1.284554	1.558833
H	0.163044	-2.442451	1.242119
H	0.365684	-1.003177	-1.578929
H	-3.466375	-0.288848	0.427682
H	4.390393	0.993762	0.482860
H	-1.104115	-4.545839	1.277781
H	2.560463	-1.285178	-2.647817
H	-4.717320	-2.395564	0.461548
H	-0.476210	2.334899	-2.817117
H	1.506717	4.910230	-0.260642

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	1.870761
Si1	C7	1.911467
Si1	C9	1.877288
Si1	C8	1.873933
F2	C20	1.342247
F3	C21	1.341794
N4	C19	1.329802
N4	C7	1.445451
N4	N5	1.333641
N5	C22	1.310633
N6	C19	1.314546
N6	C22	1.342428
C7	H24	1.091711
C7	H23	1.090819
C8	C13	1.397561
C8	C11	1.395599
C9	C14	1.397058
C9	C12	1.397364
C10	H25	1.091988
C10	H27	1.090038
C10	H26	1.091180
C11	C15	1.388006
C11	H28	1.082848
C12	C16	1.387415
C12	H29	1.083719
C13	C17	1.386955
C13	H30	1.084113
C14	H31	1.083687
C14	C18	1.387925
C15	H32	1.082129
C15	C20	1.380258
C16	C21	1.381252
C16	H33	1.082138
C17	C20	1.381709
C17	H34	1.082162
C18	C21	1.380653
C18	H35	1.082078
C19	H36	1.078795
C22	H37	1.079179

Solvation input


CPCM Dielectric	-0.02947170Eh
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	-1272.29265329	Eh
Nuclear Repulsion	1874.16367919	Eh
Electronic Energy	-3146.45633248	Eh
One Electron Energy	-5466.47996345	Eh
Two Electron Energy	2320.02363096	Eh
Potential Energy	-2540.00475116	Eh
Kinetic Energy	1267.71209787	Eh
Virial Ratio	2.00361325
Dispersion correction	-0.018782017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.65351	3.28644	-1.36708
y	8.72077	-9.43658	-0.71581
z	6.48173	-6.05734	0.42440
μ [Debye]			4.06798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29265329	Eh
Final Single Point Energy	-1272.31143531
CPCM Dielectric	-0.0294717	Eh
Nuclear Repulsion	1874.16367919	Eh
Dispersion correction	-0.018782017	Eh

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