flusilazole_CONF14_octanol

Title:	flusilazole_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209125
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_CONF14_octanol
Si	0.172831	0.383235	1.334679
F	5.402562	-0.705862	-1.383213
F	-4.236819	-3.332139	-0.296409
N	-0.949752	2.393994	-0.278933
N	-0.644631	1.576393	-1.285765
N	-1.947223	3.241582	-2.010967
C	-0.445092	2.162284	1.055051
C	1.790350	0.056571	0.445264
C	-1.168855	-0.822864	0.821327
C	0.454939	0.262563	3.187824
C	2.394728	-1.200402	0.533869
C	-1.043379	-1.666417	-0.282935
C	2.457640	1.046631	-0.277702
C	-2.368239	-0.860175	1.536208
C	3.609428	-1.471518	-0.080074
C	-2.066221	-2.522916	-0.663671
C	3.677162	0.803908	-0.892945
C	-3.411539	-1.697698	1.168284
C	-1.727448	3.381952	-0.723702
C	4.228058	-0.457327	-0.784026
C	-3.235948	-2.516857	0.070610
C	-1.262550	2.119978	-2.304594
H	-1.248515	2.355823	1.769524
H	0.346330	2.881396	1.284920
H	1.181059	1.006521	3.523039
H	-0.462719	0.424536	3.757540
H	0.841784	-0.718980	3.469554
H	1.917284	-2.001445	1.087253
H	-0.134707	-1.661283	-0.871950
H	2.032494	2.036952	-0.378380
H	-2.513894	-0.222829	2.401339
H	4.064416	-2.451123	-0.011632
H	-1.958095	-3.176110	-1.519927
H	4.185069	1.580631	-1.449858
H	-4.340273	-1.711860	1.723793
H	-2.102585	4.165734	-0.083844
H	-1.217318	1.691673	-3.294402

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	1.903953
Si1	C10	1.878375
Si1	C9	1.875720
Si1	C8	1.874603
F2	C20	1.341736
F3	C21	1.342062
N4	C7	1.444951
N4	C19	1.333676
N4	N5	1.332397
N5	C22	1.309703
N6	C22	1.346473
N6	C19	1.313414
C7	H24	1.093760
C7	H23	1.092437
C8	C11	1.397535
C8	C13	1.395770
C9	C14	1.396771
C9	C12	1.395249
C10	H25	1.092288
C10	H26	1.092203
C10	H27	1.091992
C11	C15	1.387777
C11	H28	1.084369
C12	C16	1.387356
C12	H29	1.082890
C13	C17	1.387326
C13	H30	1.082414
C14	C18	1.387547
C14	H31	1.084379
C15	C20	1.380882
C15	H32	1.082277
C16	C21	1.381111
C16	H33	1.082371
C17	C20	1.380603
C17	H34	1.082322
C18	C21	1.380848
C18	H35	1.082284
C19	H36	1.079102
C22	H37	1.079449

Solvation input


CPCM Dielectric	-0.02624413Eh
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	-1272.30168896	Eh
Nuclear Repulsion	1876.58970137	Eh
Electronic Energy	-3148.89139034	Eh
One Electron Energy	-5471.83687128	Eh
Two Electron Energy	2322.94548094	Eh
Potential Energy	-2539.98813429	Eh
Kinetic Energy	1267.68644532	Eh
Virial Ratio	2.00364068
Dispersion correction	-0.018347031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57901	0.81978	0.24077
y	7.75035	-7.12094	0.62941
z	12.13421	-10.06249	2.07172
μ [Debye]			5.53748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30168896	Eh
Final Single Point Energy	-1272.32003599
CPCM Dielectric	-0.02624413	Eh
Nuclear Repulsion	1876.58970137	Eh
Dispersion correction	-0.018347031	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License