flusilazole_CONF3_water

Title:	flusilazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209059
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_CONF3_water
Si	-0.659893	0.463219	0.780989
F	4.873313	-0.261188	-1.389101
F	-3.686460	-4.704753	0.998258
N	-0.534413	2.579468	-0.975018
N	-0.052315	3.512596	-0.153381
N	1.054763	3.545083	-2.103979
C	-1.490166	1.593150	-0.520386
C	1.082474	0.188161	0.150051
C	-1.602151	-1.158431	0.813509
C	-0.651666	1.263967	2.471712
C	2.168064	0.871706	0.699525
C	-2.969236	-1.207440	0.531742
C	1.321623	-0.645747	-0.945239
C	-0.965615	-2.352312	1.160880
C	3.450793	0.728764	0.189499
C	-3.683103	-2.395806	0.591193
C	2.594015	-0.806432	-1.472553
C	-1.656695	-3.553305	1.226754
C	0.143953	2.597624	-2.118147
C	3.636112	-0.111085	-0.889966
C	-3.007570	-3.548765	0.939170
C	0.891278	4.063530	-0.876969
H	-1.798340	1.011297	-1.390063
H	-2.380692	2.100192	-0.147025
H	-0.156708	0.626689	3.207178
H	-0.148468	2.231365	2.467609
H	-1.673126	1.429977	2.817705
H	2.028696	1.529603	1.547974
H	-3.508485	-0.308579	0.257099
H	0.506526	-1.193389	-1.404087
H	0.094385	-2.361836	1.384568
H	4.287443	1.259116	0.624642
H	-4.741614	-2.422765	0.369403
H	2.771533	-1.458358	-2.317449
H	-1.153920	-4.472864	1.495080
H	-0.065607	1.923304	-2.932757
H	1.479008	4.885904	-0.501025

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	1.913027
Si1	C9	1.875808
Si1	C8	1.873388
Si1	C10	1.870778
F2	C20	1.342510
F3	C21	1.341898
N4	C7	1.446713
N4	N5	1.333504
N4	C19	1.329381
N5	C22	1.310525
N6	C22	1.342039
N6	C19	1.314326
C7	H23	1.090808
C7	H24	1.090654
C8	C13	1.397231
C8	C11	1.395586
C9	C14	1.396852
C9	C12	1.396680
C10	H25	1.091795
C10	H27	1.091170
C10	H26	1.090451
C11	C15	1.387787
C11	H28	1.082644
C12	C16	1.387571
C12	H29	1.083591
C13	C17	1.386673
C13	H30	1.083899
C14	C18	1.387197
C14	H31	1.083387
C15	C20	1.380194
C15	H32	1.081945
C16	C21	1.380850
C16	H33	1.081833
C17	C20	1.381623
C17	H34	1.081836
C18	C21	1.381155
C18	H35	1.081837
C19	H36	1.078060
C22	H37	1.078452

Solvation input


CPCM Dielectric	-0.02924287Eh
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	-1272.29248610	Eh
Nuclear Repulsion	1880.12386535	Eh
Electronic Energy	-3152.41635146	Eh
One Electron Energy	-5478.36773673	Eh
Two Electron Energy	2325.95138527	Eh
Potential Energy	-2540.02010876	Eh
Kinetic Energy	1267.72762266	Eh
Virial Ratio	2.00360082
Dispersion correction	-0.019151040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.13552	3.75385	-1.38166
y	8.92838	-9.66582	-0.73745
z	5.50998	-5.13436	0.37562
μ [Debye]			4.09373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.2924861	Eh
Final Single Point Energy	-1272.31163714
CPCM Dielectric	-0.02924287	Eh
Nuclear Repulsion	1880.12386535	Eh
Dispersion correction	-0.019151040	Eh

Report data

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