flusilazole_CONF39_water

Title:	flusilazole_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209051
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_CONF39_water
Si	0.013378	0.387752	1.486105
F	4.980721	-0.414670	-1.762259
F	-4.303226	-3.492132	-0.030994
N	-0.641270	2.365151	-0.375175
N	0.365600	2.969746	-1.006013
N	-1.143204	2.222379	-2.488448
C	-0.617717	2.139490	1.055998
C	1.561858	0.072004	0.480222
C	-1.327588	-0.832261	0.989145
C	0.361593	0.338978	3.324395
C	1.496660	-0.163376	-0.896525
C	-2.673917	-0.540419	1.228511
C	2.825675	0.131932	1.070031
C	-1.025969	-2.064358	0.404772
C	2.640086	-0.330146	-1.661643
C	-3.685008	-1.427490	0.891000
C	3.986152	-0.031541	0.325714
C	-2.019385	-2.969706	0.058202
C	-1.523093	1.917949	-1.267393
C	3.867131	-0.257545	-1.030631
C	-3.333758	-2.628753	0.306441
C	0.017087	2.859682	-2.263902
H	-1.614810	2.323930	1.459367
H	0.032690	2.892616	1.499509
H	-0.554072	0.511550	3.892870
H	0.760816	-0.628028	3.633926
H	1.076781	1.108574	3.620127
H	0.538197	-0.227970	-1.398658
H	-2.961167	0.398532	1.687365
H	2.926119	0.310303	2.133680
H	0.002800	-2.338948	0.206619
H	2.577916	-0.511007	-2.726638
H	-4.723383	-1.187530	1.077948
H	4.960565	0.016877	0.793543
H	-1.773401	-3.919753	-0.397458
H	-2.426998	1.398291	-0.991020
H	0.632152	3.262980	-3.052942

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	1.910984
Si1	C9	1.879785
Si1	C8	1.873309
Si1	C10	1.871615
F2	C20	1.341660
F3	C21	1.341325
N4	C7	1.449046
N4	N5	1.333146
N4	C19	1.331786
N5	C22	1.309908
N6	C22	1.342703
N6	C19	1.314522
C7	H23	1.091292
C7	H24	1.089463
C8	C11	1.398244
C8	C13	1.395958
C9	C12	1.398238
C9	C14	1.396613
C10	H25	1.091507
C10	H27	1.091435
C10	H26	1.091004
C11	C15	1.385872
C11	H28	1.083956
C12	C16	1.386764
C12	H29	1.083830
C13	C17	1.388322
C13	H30	1.083169
C14	C18	1.388035
C14	H31	1.083065
C15	C20	1.381697
C15	H32	1.082031
C16	C21	1.381347
C16	H33	1.082013
C17	C20	1.380187
C17	H34	1.081984
C18	C21	1.380380
C18	H35	1.082000
C19	H36	1.078643
C22	H37	1.078674

Solvation input


CPCM Dielectric	-0.03009220Eh
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	-1272.29231923	Eh
Nuclear Repulsion	1894.91747527	Eh
Electronic Energy	-3167.20979451	Eh
One Electron Energy	-5507.94582684	Eh
Two Electron Energy	2340.73603234	Eh
Potential Energy	-2539.99841694	Eh
Kinetic Energy	1267.70609771	Eh
Virial Ratio	2.00361773
Dispersion correction	-0.019457305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12619	0.64746	-0.47873
y	6.81985	-6.93555	-0.11570
z	12.24017	-9.88078	2.35940
μ [Debye]			6.12638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29231923	Eh
Final Single Point Energy	-1272.31177654
CPCM Dielectric	-0.0300922	Eh
Nuclear Repulsion	1894.91747527	Eh
Dispersion correction	-0.019457305	Eh

Report data

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