Sulfoxaflor_CONF25_water

Title:	Sulfoxaflor_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352566
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_CONF25_water
S	-2.817878	-0.181957	-0.355500
F	4.562705	-0.835350	0.554492
F	4.165276	-0.184598	-1.457541
F	4.155704	1.235585	0.158344
O	-4.163804	-0.755125	-0.426628
N	-2.638708	1.169319	0.435526
N	1.823270	-1.223317	-0.719645
N	-3.954720	3.150738	-0.241973
C	-1.701799	-1.309133	0.517758
C	-0.271472	-0.876931	0.384339
C	-2.201722	-1.468867	1.945903
C	-2.186060	0.004207	-2.004586
C	0.296872	0.119520	1.166063
C	0.545721	-1.514892	-0.544622
C	1.633795	0.435644	0.988037
C	2.345340	-0.265794	0.030691
C	3.812311	-0.007375	-0.185511
C	-3.351758	2.197087	0.039987
H	-1.848201	-2.246922	-0.027671
H	-2.137126	-0.545628	2.516862
H	-3.229857	-1.825044	1.968882
H	-1.582466	-2.218520	2.435513
H	-2.873559	0.665390	-2.533531
H	-1.193197	0.446132	-1.979062
H	-2.168570	-0.971195	-2.489234
H	-0.280512	0.648384	1.911324
H	0.141579	-2.304734	-1.168393
H	2.093343	1.207019	1.589460

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	1.775763
S1	N6	1.575998
S1	C9	1.810728
S1	O5	1.464615
F2	C17	1.340238
F3	C17	1.331936
F4	C17	1.334580
N6	C18	1.311945
N7	C16	1.323787
N7	C14	1.322036
N8	C18	1.162977
C9	C11	1.521524
C9	H19	1.094703
C9	C10	1.500145
C10	C14	1.392037
C10	C13	1.388172
C11	H20	1.087445
C11	H22	1.088658
C11	H21	1.088325
C12	H24	1.087072
C12	H23	1.090688
C12	H25	1.089311
C13	H26	1.080964
C13	C15	1.385276
C14	H27	1.084560
C15	H28	1.080700
C15	C16	1.383771
C16	C17	1.505167

Solvation input


CPCM Dielectric	-0.05289196Eh
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	-1324.37225063	Eh
Nuclear Repulsion	1503.99052876	Eh
Electronic Energy	-2828.36277939	Eh
One Electron Energy	-4804.99122527	Eh
Two Electron Energy	1976.62844588	Eh
Potential Energy	-2644.32639750	Eh
Kinetic Energy	1319.95414687	Eh
Virial Ratio	2.00334716
Dispersion correction	-0.014159909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.09078	25.34903	1.25825
y	-6.65591	3.76583	-2.89008
z	3.00200	-2.73969	0.26232
μ [Debye]			8.03971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37225063	Eh
Final Single Point Energy	-1324.38641053
CPCM Dielectric	-0.05289196	Eh
Nuclear Repulsion	1503.99052876	Eh
Dispersion correction	-0.014159909	Eh

Report data

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