flusilazole_CONF11_gas

Title:	flusilazole_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209172
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_CONF11_gas
Si	-0.052163	0.278755	1.347321
F	5.104487	-0.427491	-1.608040
F	-4.069014	-3.890723	-0.189377
N	-0.702001	2.584054	-0.159206
N	-0.782516	1.761482	-1.204530
N	-0.696933	3.884197	-1.903378
C	-0.694955	2.075569	1.189915
C	1.534491	0.080052	0.377455
C	-1.320428	-1.005660	0.846624
C	0.304763	0.099633	3.189687
C	1.928967	-1.174836	-0.088064
C	-2.030798	-1.711482	1.819434
C	2.391271	1.156662	0.144381
C	-1.574571	-1.314068	-0.493140
C	3.129941	-1.358465	-0.756820
C	-2.962893	-2.682658	1.484247
C	3.595392	0.998760	-0.522729
C	-2.495364	-2.285008	-0.850612
C	-0.653810	3.849697	-0.595044
C	3.945811	-0.263588	-0.961925
C	-3.178187	-2.953594	0.148026
C	-0.778626	2.580245	-2.229467
H	-1.703089	2.121442	1.613076
H	-0.070343	2.729198	1.803626
H	1.108354	0.774680	3.488165
H	-0.559755	0.324469	3.816949
H	0.633661	-0.912135	3.430077
H	1.288527	-2.035446	0.065663
H	-1.860901	-1.513672	2.870748
H	2.125574	2.152837	0.478780
H	-1.051743	-0.777419	-1.272712
H	3.428069	-2.334342	-1.116137
H	-3.509490	-3.223156	2.245292
H	4.250848	1.839820	-0.704862
H	-2.685918	-2.519078	-1.889541
H	-0.586938	4.699505	0.067182
H	-0.830107	2.222778	-3.245591

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	1.914810
Si1	C10	1.885151
Si1	C9	1.873210
Si1	C8	1.870186
F2	C20	1.336734
F3	C21	1.336273
N4	C7	1.441782
N4	C19	1.339451
N4	N5	1.332595
N5	C22	1.311825
N6	C22	1.346588
N6	C19	1.309499
C7	H23	1.094305
C7	H24	1.092709
C8	C13	1.395523
C8	C11	1.395372
C9	C14	1.398096
C9	C12	1.396127
C10	H26	1.091513
C10	H25	1.091117
C10	H27	1.090704
C11	C15	1.386828
C11	H28	1.083718
C12	C16	1.387204
C12	H29	1.083169
C13	C17	1.385596
C13	H30	1.083874
C14	C18	1.385053
C14	H31	1.081237
C15	C20	1.380749
C15	H32	1.081816
C16	C21	1.380306
C16	H33	1.081710
C17	C20	1.381741
C17	H34	1.081747
C18	C21	1.382220
C18	H35	1.081884
C19	H36	1.079439
C22	H37	1.078397

Total SCF energy

	Value	Units
Total Energy	-1272.27873358	Eh
Nuclear Repulsion	1873.95187554	Eh
Electronic Energy	-3146.23060911	Eh
One Electron Energy	-5466.08248985	Eh
Two Electron Energy	2319.85188073	Eh
Potential Energy	-2539.96081318	Eh
Kinetic Energy	1267.68207960	Eh
Virial Ratio	2.00362603
Dispersion correction	-0.018328448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04171	1.01737	-0.02434
y	7.44944	-7.24919	0.20026
z	12.41888	-11.01070	1.40819
μ [Debye]			3.61586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27873358	Eh
Final Single Point Energy	-1272.29706202
Nuclear Repulsion	1873.95187554	Eh
Dispersion correction	-0.018328448	Eh

Report data

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