flusilazole_CONF44_water

Title:	flusilazole_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209045
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_CONF44_water
Si	-0.097932	0.314739	1.496229
F	4.735822	-0.125228	-2.001535
F	-4.269937	-3.731954	0.022051
N	-0.477849	2.426403	-0.278989
N	0.628666	3.066638	-0.654708
N	-0.550861	2.432253	-2.454133
C	-0.717008	2.082136	1.108311
C	1.426286	0.054815	0.439374
C	-1.416761	-0.923006	0.990734
C	0.296677	0.198292	3.321561
C	1.313533	-0.318175	-0.902010
C	-1.070364	-2.258950	0.765859
C	2.699651	0.349199	0.929453
C	-2.764331	-0.575537	0.877889
C	2.420044	-0.379606	-1.735361
C	-2.021665	-3.214540	0.441983
C	3.823720	0.287150	0.118543
C	-3.735074	-1.511845	0.549948
C	-1.159730	2.043357	-1.356182
C	3.656934	-0.071255	-1.204420
C	-3.341031	-2.817607	0.338858
C	0.537638	3.043538	-1.961013
H	-1.776122	2.218469	1.329873
H	-0.184213	2.806803	1.723393
H	-0.589389	0.404864	3.924545
H	0.651451	-0.798112	3.589737
H	1.064302	0.916389	3.615496
H	0.346360	-0.566059	-1.322998
H	-0.037103	-2.576373	0.843532
H	2.835557	0.640016	1.964130
H	-3.088818	0.443680	1.047912
H	2.321598	-0.663216	-2.774850
H	-1.741957	-4.245724	0.271549
H	4.806854	0.516817	0.507674
H	-4.775431	-1.228093	0.462532
H	-2.094231	1.507013	-1.301080
H	1.290297	3.501256	-2.583407

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	1.912440
Si1	C9	1.877990
Si1	C8	1.872897
Si1	C10	1.871126
F2	C20	1.342499
F3	C21	1.341366
N4	C7	1.449247
N4	N5	1.332457
N4	C19	1.331176
N5	C22	1.309676
N6	C22	1.342262
N6	C19	1.314328
C7	H23	1.090596
C7	H24	1.089651
C8	C11	1.396834
C8	C13	1.395814
C9	C12	1.398323
C9	C14	1.396214
C10	H25	1.091501
C10	H27	1.091471
C10	H26	1.091148
C11	C15	1.386584
C11	H28	1.083559
C12	C16	1.386731
C12	H29	1.083706
C13	C17	1.387428
C13	H30	1.083329
C14	C18	1.388006
C14	H31	1.083053
C15	C20	1.380897
C15	H32	1.081972
C16	C21	1.381636
C16	H33	1.081954
C17	C20	1.380762
C17	H34	1.081999
C18	C21	1.380161
C18	H35	1.081896
C19	H36	1.078885
C22	H37	1.078599

Solvation input


CPCM Dielectric	-0.03071535Eh
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	-1272.29147637	Eh
Nuclear Repulsion	1901.67297726	Eh
Electronic Energy	-3173.96445363	Eh
One Electron Energy	-5521.52749325	Eh
Two Electron Energy	2347.56303962	Eh
Potential Energy	-2540.00958812	Eh
Kinetic Energy	1267.71811175	Eh
Virial Ratio	2.00360756
Dispersion correction	-0.019771344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29663	0.48760	-0.80903
y	6.24981	-6.50137	-0.25156
z	12.28864	-10.07889	2.20976
μ [Debye]			6.01545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29147637	Eh
Final Single Point Energy	-1272.31124771
CPCM Dielectric	-0.03071535	Eh
Nuclear Repulsion	1901.67297726	Eh
Dispersion correction	-0.019771344	Eh

Report data

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