flusilazole_CONF23_octanol

Title:	flusilazole_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437308
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_CONF23_octanol
Si	0.031965	0.582263	0.277554
F	5.721001	-1.292958	0.002929
F	-3.408734	-4.331823	0.389094
N	-1.233700	2.730153	-1.043698
N	-2.499244	2.441774	-0.744702
N	-2.203339	4.656683	-0.796856
C	-0.253624	1.689789	-1.260778
C	1.821765	0.018939	0.197690
C	-1.057497	-0.951023	0.248062
C	-0.272501	1.596598	1.821909
C	2.622482	-0.036135	1.339942
C	-2.415900	-0.900256	-0.079364
C	2.388984	-0.387164	-1.013782
C	-0.524952	-2.188253	0.619564
C	3.937149	-0.479255	1.288095
C	-3.215358	-2.033336	-0.037750
C	3.701472	-0.827352	-1.093157
C	-1.306297	-3.334011	0.673160
C	-1.067926	4.051622	-1.067071
C	4.451141	-0.865842	0.066856
C	-2.642214	-3.231397	0.342152
C	-3.045318	3.626594	-0.609677
H	0.686142	2.184581	-1.510509
H	-0.542399	1.108537	-2.138999
H	-1.308242	1.937628	1.870117
H	-0.093621	1.006964	2.723269
H	0.370919	2.477370	1.868539
H	2.227915	0.269076	2.301656
H	-2.868759	0.038860	-0.374175
H	1.806090	-0.369520	-1.927872
H	0.523674	-2.278181	0.876911
H	4.548141	-0.519971	2.180487
H	-4.265605	-1.984077	-0.295203
H	4.131389	-1.136188	-2.037144
H	-0.881682	-4.285806	0.965401
H	-0.121088	4.520209	-1.285276
H	-4.089706	3.746693	-0.366142

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	1.872594
Si1	C7	1.916935
Si1	C8	1.878057
Si1	C9	1.881160
F2	C20	1.341290
F3	C21	1.341899
N4	N5	1.331977
N4	C19	1.332031
N4	C7	1.445694
N5	C22	1.311574
N6	C19	1.314640
N6	C22	1.343521
C7	H23	1.091029
C7	H24	1.092024
C8	C11	1.396037
C8	C13	1.397970
C9	C12	1.398229
C9	C14	1.397267
C10	H27	1.091752
C10	H26	1.091841
C10	H25	1.091506
C11	H28	1.083389
C11	C15	1.388306
C12	H29	1.083482
C12	C16	1.387348
C13	C17	1.386611
C13	H30	1.084268
C14	C18	1.387852
C14	H31	1.083481
C15	C20	1.380240
C15	H32	1.082281
C16	C21	1.381365
C16	H33	1.082464
C17	H34	1.082275
C17	C20	1.381707
C18	C21	1.380134
C18	H35	1.082412
C19	H36	1.078744
C22	H37	1.079110

Solvation input


CPCM Dielectric	-0.02397354Eh
Parameters:
Epsilon	9.8629
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	-1272.30237775	Eh
Nuclear Repulsion	1835.92063516	Eh
Electronic Energy	-3108.22301291	Eh
One Electron Energy	-5389.83666420	Eh
Two Electron Energy	2281.61365129	Eh
Potential Energy	-2539.98181398	Eh
Kinetic Energy	1267.67943623	Eh
Virial Ratio	2.00364677
Dispersion correction	-0.017628605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.03401	3.27104	1.23703
y	11.42223	-11.41110	0.01114
z	2.31430	-2.47770	-0.16340
μ [Debye]			3.17172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30237775	Eh
Final Single Point Energy	-1272.32000636
CPCM Dielectric	-0.02397354	Eh
Nuclear Repulsion	1835.92063516	Eh
Dispersion correction	-0.017628605	Eh

Report data

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