flusilazole_CONF7_octanol

Title:	flusilazole_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209080
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_CONF7_octanol
Si	0.410371	0.734705	0.704572
F	5.845376	-1.358264	-0.732464
F	-3.837799	-3.370730	-0.267850
N	-1.421922	2.387558	-0.567452
N	-2.140406	2.542581	0.543254
N	-3.470179	2.593266	-1.254105
C	0.003660	2.159225	-0.507026
C	2.101510	0.074249	0.217511
C	-0.888323	-0.586942	0.433786
C	0.446083	1.330781	2.477675
C	3.106081	0.927329	-0.247177
C	-1.860162	-0.863653	1.395777
C	2.412223	-1.281041	0.351175
C	-0.950003	-1.282956	-0.776250
C	4.370829	0.457238	-0.570287
C	-2.857693	-1.802026	1.172367
C	3.669497	-1.775935	0.035253
C	-1.938234	-2.223510	-1.025000
C	-2.223810	2.413299	-1.630562
C	4.626693	-0.891762	-0.421400
C	-2.876336	-2.462915	-0.039510
C	-3.362264	2.664226	0.083746
H	0.507189	3.089717	-0.233010
H	0.339302	1.902556	-1.512745
H	-0.503261	1.768628	2.786739
H	0.689689	0.517672	3.164762
H	1.215094	2.096715	2.601107
H	2.917101	1.988101	-0.366850
H	-1.853799	-0.342839	2.345360
H	1.663929	-1.980239	0.705499
H	-0.213676	-1.101070	-1.551220
H	5.140779	1.126738	-0.931392
H	-3.607124	-2.011133	1.924800
H	3.897875	-2.828622	0.140749
H	-1.977911	-2.758606	-1.964932
H	-1.861756	2.302437	-2.640701
H	-4.205887	2.809157	0.740904

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	1.913803
Si1	C8	1.879729
Si1	C9	1.872614
Si1	C10	1.870956
F2	C20	1.341482
F3	C21	1.341894
N4	C7	1.445016
N4	N5	1.331886
N4	C19	1.331875
N5	C22	1.311061
N6	C22	1.344071
N6	C19	1.314361
C7	H23	1.092905
C7	H24	1.090874
C8	C11	1.397442
C8	C13	1.396861
C9	C14	1.397293
C9	C12	1.395158
C10	H27	1.092368
C10	H26	1.092053
C10	H25	1.090176
C11	C15	1.387434
C11	H28	1.084100
C12	C16	1.387633
C12	H29	1.083049
C13	C17	1.387611
C13	H30	1.083682
C14	C18	1.386766
C14	H31	1.084361
C15	C20	1.381099
C15	H32	1.082335
C16	C21	1.380495
C16	H33	1.082371
C17	C20	1.380767
C17	H34	1.082329
C18	C21	1.381499
C18	H35	1.082300
C19	H36	1.078774
C22	H37	1.079148

Solvation input


CPCM Dielectric	-0.02551041Eh
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	-1272.30296073	Eh
Nuclear Repulsion	1868.28088103	Eh
Electronic Energy	-3140.58384176	Eh
One Electron Energy	-5454.77718172	Eh
Two Electron Energy	2314.19333996	Eh
Potential Energy	-2539.99340557	Eh
Kinetic Energy	1267.69044484	Eh
Virial Ratio	2.00363852
Dispersion correction	-0.018475203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14184	1.31096	1.45280
y	10.35906	-10.00150	0.35756
z	5.78438	-5.81901	-0.03462
μ [Debye]			3.80394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30296073	Eh
Final Single Point Energy	-1272.32143593
CPCM Dielectric	-0.02551041	Eh
Nuclear Repulsion	1868.28088103	Eh
Dispersion correction	-0.018475203	Eh

Report data

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