flusilazole_CONF18_water

Title:	flusilazole_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437288
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_CONF18_water
Si	-0.624979	0.395401	0.737111
F	4.970727	-0.433649	-1.252557
F	-3.721199	-4.731611	0.583026
N	-0.530451	2.722107	-0.790867
N	-0.336700	3.698831	0.097208
N	1.021294	3.969570	-1.668157
C	-1.408624	1.605454	-0.516515
C	1.131650	0.100218	0.140574
C	-1.615734	-1.194246	0.682008
C	-0.617005	1.122457	2.460152
C	1.485518	-1.041384	-0.580747
C	-2.080758	-1.725325	-0.524684
C	2.125771	1.054804	0.375939
C	-1.893455	-1.902447	1.853655
C	2.775523	-1.233241	-1.055694
C	-2.790974	-2.915938	-0.571093
C	3.421543	0.887320	-0.089220
C	-2.601163	-3.095759	1.833438
C	0.292395	2.886776	-1.823002
C	3.719631	-0.259400	-0.798980
C	-3.035702	-3.579249	0.615343
C	0.596935	4.418728	-0.476485
H	-1.594870	1.099216	-1.464497
H	-2.370804	1.986110	-0.171892
H	-1.631618	1.260593	2.837335
H	-0.081758	0.481390	3.162391
H	-0.131721	2.098968	2.474906
H	0.750710	-1.811405	-0.782783
H	-1.893481	-1.213873	-1.461435
H	1.904459	1.955767	0.936757
H	-1.556745	-1.528874	2.812935
H	3.039154	-2.123543	-1.611229
H	-3.147441	-3.317216	-1.510553
H	4.182983	1.632749	0.098856
H	-2.810640	-3.636381	2.746954
H	0.321353	2.209056	-2.661313
H	0.980001	5.313947	-0.012043

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	C9	1.873929
Si1	C10	1.870172
Si1	C7	1.910473
Si1	C8	1.878493
F2	C20	1.342139
F3	C21	1.341227
N4	N5	1.334244
N4	C7	1.446849
N4	C19	1.330223
N5	C22	1.311125
N6	C22	1.342351
N6	C19	1.314425
C7	H24	1.090621
C7	H23	1.090704
C8	C13	1.398180
C8	C11	1.395988
C9	C14	1.396937
C9	C12	1.397998
C10	H25	1.091232
C10	H27	1.090547
C10	H26	1.091144
C11	H28	1.083371
C11	C15	1.387983
C12	H29	1.083586
C12	C16	1.387126
C13	H30	1.084080
C13	C17	1.386885
C14	H31	1.083120
C14	C18	1.387535
C15	C20	1.380438
C15	H32	1.082016
C16	C21	1.381124
C16	H33	1.081979
C17	C20	1.381153
C17	H34	1.082048
C18	C21	1.380703
C18	H35	1.081972
C19	H36	1.078382
C22	H37	1.078825

Solvation input


CPCM Dielectric	-0.02903774Eh
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	-1272.29365706	Eh
Nuclear Repulsion	1867.83926464	Eh
Electronic Energy	-3140.13292170	Eh
One Electron Energy	-5453.56931030	Eh
Two Electron Energy	2313.43638860	Eh
Potential Energy	-2540.00565123	Eh
Kinetic Energy	1267.71199417	Eh
Virial Ratio	2.00361412
Dispersion correction	-0.018789547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.84754	3.63894	-1.20860
y	8.78277	-9.74888	-0.96611
z	5.67832	-5.48915	0.18917
μ [Debye]			3.96216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29365706	Eh
Final Single Point Energy	-1272.31244661
CPCM Dielectric	-0.02903774	Eh
Nuclear Repulsion	1867.83926464	Eh
Dispersion correction	-0.018789547	Eh

Report data

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