flusilazole_CONF19_gas

Title:	flusilazole_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209164
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_CONF19_gas
Si	-0.472114	0.298059	0.822953
F	4.869603	-0.499899	-1.772316
F	-3.855070	-4.627630	0.337174
N	-0.571128	2.831246	-0.392177
N	-0.159468	3.561668	0.645889
N	0.644476	4.409877	-1.265240
C	-1.373879	1.647269	-0.196755
C	1.204052	0.025018	0.028173
C	-1.529838	-1.244335	0.670768
C	-0.315817	0.820367	2.614437
C	1.529030	-1.170429	-0.614743
C	-1.923332	-1.967086	1.797892
C	2.172756	1.033566	0.049760
C	-1.956093	-1.713216	-0.574941
C	2.761060	-1.358963	-1.223370
C	-2.705297	-3.108109	1.698800
C	3.408194	0.868183	-0.554623
C	-2.737983	-2.850076	-0.701095
C	-0.077928	3.346493	-1.523689
C	3.681042	-0.330351	-1.185651
C	-3.100996	-3.530937	0.445534
C	0.562872	4.499619	0.073772
H	-1.622468	1.253600	-1.183949
H	-2.318413	1.927267	0.275070
H	-1.293754	0.962738	3.076918
H	0.233638	0.081493	3.199095
H	0.213379	1.769392	2.689654
H	0.814623	-1.984086	-0.641146
H	-1.617271	-1.641797	2.784370
H	1.974386	1.973164	0.551236
H	-1.670352	-1.190652	-1.481087
H	3.004942	-2.290019	-1.717104
H	-3.003811	-3.661056	2.579195
H	4.147855	1.657108	-0.537713
H	-3.062365	-3.204649	-1.670157
H	-0.267181	2.920127	-2.496660
H	1.042135	5.276156	0.649399

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	1.916599
Si1	C9	1.876411
Si1	C8	1.875036
Si1	C10	1.872605
F2	C20	1.336263
F3	C21	1.335330
N4	C7	1.443745
N4	C19	1.337552
N4	N5	1.334377
N5	C22	1.314856
N6	C22	1.344495
N6	C19	1.311278
C7	H24	1.092320
C7	H23	1.091478
C8	C13	1.398579
C8	C11	1.395724
C9	C14	1.397617
C9	C12	1.395570
C10	H25	1.091109
C10	H26	1.090716
C10	H27	1.089199
C11	C15	1.387036
C11	H28	1.083103
C12	C16	1.386803
C12	H29	1.082878
C13	C17	1.385257
C13	H30	1.083362
C14	C18	1.385539
C14	H31	1.084353
C15	C20	1.380519
C15	H32	1.081719
C16	C21	1.380593
C16	H33	1.081645
C17	C20	1.381711
C17	H34	1.081567
C18	C21	1.382067
C18	H35	1.081678
C19	H36	1.079017
C22	H37	1.078911

Total SCF energy

	Value	Units
Total Energy	-1272.28082417	Eh
Nuclear Repulsion	1859.09314500	Eh
Electronic Energy	-3131.37396917	Eh
One Electron Energy	-5435.94530637	Eh
Two Electron Energy	2304.57133720	Eh
Potential Energy	-2539.96406989	Eh
Kinetic Energy	1267.68324572	Eh
Virial Ratio	2.00362676
Dispersion correction	-0.018351867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.99235	3.22875	-0.76360
y	8.18401	-8.84512	-0.66111
z	7.07653	-6.85172	0.22481
μ [Debye]			2.63011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.28082417	Eh
Final Single Point Energy	-1272.29917604
Nuclear Repulsion	1859.093145	Eh
Dispersion correction	-0.018351867	Eh

Report data

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