flusilazole_CONF40_water

Title:	flusilazole_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209049
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_CONF40_water
Si	-0.043751	0.323943	1.503485
F	4.819678	-0.213537	-1.943433
F	-4.297736	-3.623471	-0.010484
N	-0.536376	2.398685	-0.287447
N	0.528897	3.039720	-0.766746
N	-0.790222	2.359720	-2.448529
C	-0.663672	2.091665	1.123213
C	1.480611	0.053217	0.448778
C	-1.380342	-0.895059	0.994903
C	0.351322	0.214248	3.328868
C	1.372834	-0.258702	-0.909202
C	-1.049268	-2.187170	0.576453
C	2.758870	0.261504	0.970037
C	-2.736364	-0.564775	1.067662
C	2.489525	-0.349226	-1.725728
C	-2.022658	-3.115775	0.236928
C	3.893046	0.171276	0.175002
C	-3.728690	-1.474611	0.731168
C	-1.303249	1.988829	-1.296519
C	3.731406	-0.129314	-1.162667
C	-3.347852	-2.736327	0.319952
C	0.330161	2.990860	-2.060546
H	-1.698777	2.250566	1.429391
H	-0.071063	2.821312	1.673928
H	-0.543594	0.383773	3.929933
H	0.744490	-0.768453	3.594227
H	1.088980	0.961555	3.626541
H	0.402054	-0.438674	-1.355946
H	-0.011229	-2.490128	0.507177
H	2.890825	0.502977	2.018004
H	-3.048571	0.419833	1.394664
H	2.396464	-0.587625	-2.777176
H	-1.755123	-4.113200	-0.086530
H	4.880119	0.333431	0.587878
H	-4.775422	-1.206208	0.787932
H	-2.225433	1.446864	-1.153969
H	1.025159	3.439495	-2.753178

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	1.911478
Si1	C9	1.879121
Si1	C8	1.873334
Si1	C10	1.870866
F2	C20	1.342023
F3	C21	1.341079
N4	C7	1.449285
N4	N5	1.332464
N4	C19	1.332029
N5	C22	1.309886
N6	C22	1.343178
N6	C19	1.314490
C7	H23	1.091071
C7	H24	1.089430
C8	C11	1.397505
C8	C13	1.396080
C9	C12	1.397949
C9	C14	1.397561
C10	H27	1.091429
C10	H25	1.091280
C10	H26	1.091191
C11	C15	1.386329
C11	H28	1.083690
C12	C16	1.387470
C12	H29	1.083562
C13	C17	1.388012
C13	H30	1.083493
C14	C18	1.387711
C14	H31	1.083447
C15	C20	1.381183
C15	H32	1.082145
C16	C21	1.380946
C16	H33	1.082154
C17	C20	1.380522
C17	H34	1.082162
C18	C21	1.380603
C18	H35	1.082086
C19	H36	1.079106
C22	H37	1.078904

Solvation input


CPCM Dielectric	-0.03021985Eh
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	-1272.29185206	Eh
Nuclear Repulsion	1899.35713571	Eh
Electronic Energy	-3171.64898777	Eh
One Electron Energy	-5516.87013142	Eh
Two Electron Energy	2345.22114366	Eh
Potential Energy	-2539.99593208	Eh
Kinetic Energy	1267.70408003	Eh
Virial Ratio	2.00361896
Dispersion correction	-0.019649149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10145	0.44459	-0.65687
y	6.31014	-6.54734	-0.23720
z	12.36773	-10.08548	2.28225
μ [Debye]			6.06654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29185206	Eh
Final Single Point Energy	-1272.3115012
CPCM Dielectric	-0.03021985	Eh
Nuclear Repulsion	1899.35713571	Eh
Dispersion correction	-0.019649149	Eh

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