flusilazole_CONF41_water

Title:	flusilazole_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209048
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_CONF41_water
Si	-0.060477	0.414759	1.475280
F	4.770802	-0.205703	-2.001829
F	-4.198907	-3.759883	0.292641
N	-0.569337	2.382197	-0.429048
N	0.487890	3.029314	-0.917986
N	-0.772645	2.225739	-2.590337
C	-0.718443	2.143332	0.992857
C	1.460706	0.115370	0.424170
C	-1.365436	-0.869022	1.056002
C	0.348663	0.417411	3.301095
C	2.737031	0.414425	0.903746
C	-0.998376	-2.196332	0.815703
C	1.345042	-0.309172	-0.901945
C	-2.727052	-0.558858	1.032487
C	3.861279	0.306148	0.097472
C	-1.942799	-3.178969	0.558357
C	2.451615	-0.419107	-1.729883
C	-3.691347	-1.522778	0.774169
C	-1.299942	1.898561	-1.431636
C	3.691877	-0.104745	-1.209690
C	-3.276219	-2.818593	0.541611
C	0.318941	2.908812	-2.211067
H	-1.762526	2.292390	1.271770
H	-0.153103	2.914313	1.515495
H	1.091485	1.177910	3.548307
H	-0.541460	0.626358	3.897223
H	0.739833	-0.549194	3.622440
H	2.875496	0.743819	1.926445
H	0.046068	-2.484753	0.824478
H	0.375537	-0.563368	-1.313967
H	-3.066505	0.452876	1.218144
H	4.846722	0.539543	0.478534
H	-1.646777	-4.203115	0.373520
H	2.350865	-0.744350	-2.756922
H	-4.742758	-1.268356	0.755870
H	-2.208703	1.336712	-1.280310
H	1.015915	3.342963	-2.910490

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	1.911443
Si1	C9	1.877979
Si1	C8	1.873089
Si1	C10	1.871097
F2	C20	1.342295
F3	C21	1.341405
N4	C7	1.449518
N4	N5	1.332498
N4	C19	1.331492
N5	C22	1.309627
N6	C22	1.342384
N6	C19	1.314411
C7	H23	1.090926
C7	H24	1.089574
C8	C13	1.397210
C8	C11	1.395863
C9	C12	1.397937
C9	C14	1.396694
C10	H26	1.091488
C10	H25	1.091447
C10	H27	1.091147
C11	C15	1.387709
C11	H28	1.083322
C12	C16	1.386989
C12	H29	1.083571
C13	C17	1.386388
C13	H30	1.083659
C14	C18	1.387708
C14	H31	1.083191
C15	C20	1.380653
C15	H32	1.082026
C16	C21	1.381362
C16	H33	1.081974
C17	C20	1.381186
C17	H34	1.082009
C18	C21	1.380417
C18	H35	1.081911
C19	H36	1.079083
C22	H37	1.078634

Solvation input


CPCM Dielectric	-0.03044658Eh
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	-1272.29182259	Eh
Nuclear Repulsion	1899.69067031	Eh
Electronic Energy	-3171.98249290	Eh
One Electron Energy	-5517.53230998	Eh
Two Electron Energy	2345.54981707	Eh
Potential Energy	-2540.00607305	Eh
Kinetic Energy	1267.71425045	Eh
Virial Ratio	2.00361089
Dispersion correction	-0.019676469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21516	0.52881	-0.68635
y	7.02105	-7.14744	-0.12639
z	11.90891	-9.63827	2.27064
μ [Debye]			6.03797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29182259	Eh
Final Single Point Energy	-1272.31149906
CPCM Dielectric	-0.03044658	Eh
Nuclear Repulsion	1899.69067031	Eh
Dispersion correction	-0.019676469	Eh

Report data

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