Sulfoxaflor_CONF24_water

Title:	Sulfoxaflor_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352567
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_CONF24_water
S	-2.775934	-0.199700	-0.326864
F	4.517858	-1.086559	-0.176773
F	3.892706	0.531564	-1.443972
F	4.323195	0.900088	0.631701
O	-4.153253	-0.695363	-0.289053
N	-2.502020	1.251393	0.222001
N	1.816854	-1.293302	-0.526280
N	-3.858567	3.145295	-0.605497
C	-1.709078	-1.237596	0.707280
C	-0.272176	-0.843184	0.547744
C	-2.245117	-1.208360	2.129877
C	-2.166262	-0.330650	-1.988583
C	0.297068	0.225160	1.225409
C	0.543788	-1.573940	-0.312060
C	1.631722	0.527166	1.009593
C	2.338066	-0.261226	0.120321
C	3.776706	0.022075	-0.211477
C	-3.236739	2.229724	-0.247710
H	-1.865251	-2.232179	0.276566
H	-2.191210	-0.218806	2.578573
H	-3.275101	-1.556702	2.171661
H	-1.643224	-1.888698	2.729870
H	-2.820584	0.277447	-2.614237
H	-1.147958	0.044578	-2.046167
H	-2.218094	-1.372298	-2.301335
H	-0.277748	0.824953	1.916881
H	0.140636	-2.427468	-0.846207
H	2.087979	1.358178	1.527418

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	1.774868
S1	N6	1.575421
S1	C9	1.812419
S1	O5	1.464281
F2	C17	1.334009
F3	C17	1.338686
F4	C17	1.334356
N6	C18	1.310562
N7	C14	1.321115
N7	C16	1.324740
N8	C18	1.163165
C9	C11	1.520518
C9	H19	1.095034
C9	C10	1.498566
C10	C14	1.392503
C10	C13	1.387309
C11	H22	1.088635
C11	H21	1.088097
C11	H20	1.087865
C12	H24	1.086764
C12	H23	1.090579
C12	H25	1.088821
C13	H26	1.080879
C13	C15	1.385311
C14	H27	1.084599
C15	H28	1.080229
C15	C16	1.382494
C16	C17	1.503341

Solvation input


CPCM Dielectric	-0.05356271Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1324.37260488	Eh
Nuclear Repulsion	1507.40099653	Eh
Electronic Energy	-2831.77360141	Eh
One Electron Energy	-4811.87930821	Eh
Two Electron Energy	1980.10570680	Eh
Potential Energy	-2644.34007806	Eh
Kinetic Energy	1319.96747318	Eh
Virial Ratio	2.00333730
Dispersion correction	-0.014155402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.12661	25.28570	1.15910
y	-6.95382	3.87296	-3.08086
z	4.27654	-3.55392	0.72262
μ [Debye]			8.56604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37260488	Eh
Final Single Point Energy	-1324.38676028
CPCM Dielectric	-0.05356271	Eh
Nuclear Repulsion	1507.40099653	Eh
Dispersion correction	-0.014155402	Eh

Report data

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