flusilazole_CONF33_water

Title:	flusilazole_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209057
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_CONF33_water
Si	-0.701824	0.443951	0.688924
F	4.942831	-0.200369	-1.174662
F	-3.599766	-4.783483	1.075209
N	-0.537925	2.552271	-1.081444
N	0.357203	2.333150	-2.044791
N	0.757759	4.300691	-1.044301
C	-1.485293	1.530909	-0.677472
C	1.082503	0.164368	0.201748
C	-1.615000	-1.188793	0.779132
C	-0.801091	1.382939	2.307355
C	2.080389	1.046683	0.618569
C	-2.919126	-1.332833	0.302117
C	1.438334	-0.853381	-0.685027
C	-1.006708	-2.303720	1.361977
C	3.385299	0.936031	0.161174
C	-3.599200	-2.538955	0.397345
C	2.737246	-0.991558	-1.149275
C	-1.664501	-3.519648	1.468002
C	-0.279609	3.715947	-0.487931
C	3.685092	-0.083723	-0.719814
C	-2.953932	-3.611279	0.980470
C	1.106094	3.405192	-1.982367
H	-1.756932	0.958309	-1.563378
H	-2.391982	2.025416	-0.325922
H	-0.352964	2.376641	2.246379
H	-1.842206	1.515407	2.607487
H	-0.292757	0.844958	3.109270
H	1.851708	1.849505	1.309265
H	-3.433882	-0.498384	-0.158734
H	0.694020	-1.559362	-1.033595
H	0.006031	-2.238608	1.741713
H	4.151582	1.628279	0.483807
H	-4.608916	-2.640452	0.022498
H	3.003882	-1.783545	-1.836426
H	-1.182667	-4.377253	1.918185
H	-0.880918	4.108758	0.316685
H	1.937031	3.548614	-2.654906

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	1.913724
Si1	C10	1.873732
Si1	C9	1.872934
Si1	C8	1.870650
F2	C20	1.342535
F3	C21	1.341693
N4	C7	1.450476
N4	N5	1.333156
N4	C19	1.331588
N5	C22	1.309201
N6	C22	1.342842
N6	C19	1.314384
C7	H24	1.090967
C7	H23	1.089260
C8	C13	1.395994
C8	C11	1.395706
C9	C14	1.397423
C9	C12	1.396079
C10	H25	1.091778
C10	H26	1.091580
C10	H27	1.091281
C11	C15	1.387171
C11	H28	1.083457
C12	C16	1.387912
C12	H29	1.083357
C13	C17	1.386287
C13	H30	1.083472
C14	C18	1.386511
C14	H31	1.083549
C15	C20	1.380548
C15	H32	1.081891
C16	C21	1.380683
C16	H33	1.081822
C17	C20	1.380946
C17	H34	1.081903
C18	C21	1.381563
C18	H35	1.081811
C19	H36	1.078555
C22	H37	1.078580

Solvation input


CPCM Dielectric	-0.03065324Eh
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	-1272.29125893	Eh
Nuclear Repulsion	1878.45723834	Eh
Electronic Energy	-3150.74849727	Eh
One Electron Energy	-5475.09477014	Eh
Two Electron Energy	2324.34627287	Eh
Potential Energy	-2540.01650424	Eh
Kinetic Energy	1267.72524530	Eh
Virial Ratio	2.00360174
Dispersion correction	-0.019215256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.94729	4.28991	-1.65738
y	9.99466	-10.26546	-0.27080
z	5.83707	-4.70622	1.13084
μ [Debye]			5.14614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29125893	Eh
Final Single Point Energy	-1272.31047419
CPCM Dielectric	-0.03065324	Eh
Nuclear Repulsion	1878.45723834	Eh
Dispersion correction	-0.019215256	Eh

Report data

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