Sulfoxaflor_CONF29_octanol

Title:	Sulfoxaflor_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352579
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H10F3N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Sulfoxaflor_CONF29_octanol
S	-2.780376	-0.049766	0.105673
F	4.026627	0.311549	1.404463
F	4.509799	-0.786471	-0.382182
F	4.021183	1.303731	-0.504096
O	-2.763487	-0.426871	1.519012
N	-2.209842	1.357211	-0.304544
N	1.725626	0.171925	-1.219639
N	-3.080958	3.413645	0.750666
C	-1.747976	-1.166909	-0.884408
C	-0.319837	-0.859094	-0.545674
C	-2.166105	-2.605491	-0.627711
C	-4.437609	-0.210592	-0.513933
C	0.262319	-1.253618	0.650784
C	0.463427	-0.143611	-1.446129
C	1.582870	-0.917214	0.899971
C	2.261616	-0.199304	-0.068612
C	3.710903	0.167260	0.114783
C	-2.699687	2.424391	0.278928
H	-1.957143	-0.888952	-1.920952
H	-3.192190	-2.790302	-0.943033
H	-1.523720	-3.255282	-1.221326
H	-2.063865	-2.895427	0.416563
H	-4.447315	-0.011840	-1.583233
H	-4.814203	-1.208482	-0.298163
H	-5.047702	0.527135	0.008589
H	-0.287839	-1.820639	1.388815
H	0.045172	0.177243	-2.393835
H	2.052886	-1.212869	1.827457

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.776569
S1	N6	1.572696
S1	O5	1.462881
S1	C9	1.814971
F2	C17	1.335581
F3	C17	1.339706
F4	C17	1.330733
N6	C18	1.311206
N7	C16	1.322860
N7	C14	1.320609
N8	C18	1.160400
C9	C11	1.519948
C9	H19	1.093359
C9	C10	1.499691
C10	C13	1.387828
C10	C14	1.391488
C11	H21	1.089617
C11	H22	1.088588
C11	H20	1.089235
C12	H23	1.087658
C12	H25	1.090635
C12	H24	1.088193
C13	C15	1.385322
C13	H26	1.081146
C14	H27	1.084450
C15	C16	1.383562
C15	H28	1.080998
C16	C17	1.506133

Solvation input


CPCM Dielectric	-0.04891574Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1324.37541568	Eh
Nuclear Repulsion	1509.24511543	Eh
Electronic Energy	-2833.62053110	Eh
One Electron Energy	-4816.74207762	Eh
Two Electron Energy	1983.12154651	Eh
Potential Energy	-2644.35708750	Eh
Kinetic Energy	1319.98167182	Eh
Virial Ratio	2.00332864
Dispersion correction	-0.013815256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.46091	29.22339	-2.23752
y	-13.43706	8.74703	-4.69003
z	-4.80220	3.03820	-1.76400
μ [Debye]			13.94856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37541568	Eh
Final Single Point Energy	-1324.38923093
CPCM Dielectric	-0.04891574	Eh
Nuclear Repulsion	1509.24511543	Eh
Dispersion correction	-0.013815256	Eh

Report data

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