Sulfoxaflor_CONF29_water

Title:	Sulfoxaflor_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352562
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_water
S	-2.774181	-0.045127	0.101783
F	4.020579	0.305575	1.407948
F	4.515792	-0.777715	-0.385221
F	4.020370	1.311322	-0.492242
O	-2.758960	-0.405725	1.521357
N	-2.200236	1.367743	-0.304358
N	1.727289	0.170487	-1.227139
N	-3.141940	3.387727	0.765500
C	-1.745165	-1.169370	-0.881627
C	-0.315937	-0.865528	-0.546151
C	-2.170752	-2.604372	-0.617902
C	-4.429178	-0.198227	-0.521017
C	0.269798	-1.263196	0.647119
C	0.464147	-0.149261	-1.448435
C	1.590354	-0.924463	0.892177
C	2.264546	-0.201734	-0.075200
C	3.710126	0.168591	0.115880
C	-2.728050	2.413240	0.284699
H	-1.954827	-0.894909	-1.918869
H	-3.201172	-2.781779	-0.921150
H	-1.539419	-3.255733	-1.218879
H	-2.057688	-2.893815	0.424651
H	-4.427759	-0.016317	-1.593144
H	-4.812933	-1.190497	-0.293422
H	-5.032732	0.554639	-0.012647
H	-0.276833	-1.835918	1.383613
H	0.042618	0.169180	-2.395016
H	2.064699	-1.223452	1.815938

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	1.774918
S1	N6	1.578152
S1	O5	1.464736
S1	C9	1.813806
F2	C17	1.335884
F3	C17	1.340035
F4	C17	1.331127
N6	C18	1.310969
N7	C16	1.324446
N7	C14	1.321642
N8	C18	1.162798
C9	C11	1.519837
C9	H19	1.093233
C9	C10	1.499185
C10	C13	1.387486
C10	C14	1.391289
C11	H21	1.088130
C11	H22	1.087878
C11	H20	1.088668
C12	H23	1.087451
C12	H25	1.090653
C12	H24	1.087965
C13	C15	1.385158
C13	H26	1.081314
C14	H27	1.084024
C15	C16	1.383000
C15	H28	1.080616
C16	C17	1.504445

Solvation input


CPCM Dielectric	-0.05800438Eh
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	-1324.37223810	Eh
Nuclear Repulsion	1509.29020910	Eh
Electronic Energy	-2833.66244719	Eh
One Electron Energy	-4816.81145258	Eh
Two Electron Energy	1983.14900538	Eh
Potential Energy	-2644.34628964	Eh
Kinetic Energy	1319.97405154	Eh
Virial Ratio	2.00333203
Dispersion correction	-0.013803551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.41351	29.14791	-2.26559
y	-13.43876	8.54550	-4.89325
z	-4.82595	2.93509	-1.89086
μ [Debye]			14.52437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.3722381	Eh
Final Single Point Energy	-1324.38604165
CPCM Dielectric	-0.05800438	Eh
Nuclear Repulsion	1509.2902091	Eh
Dispersion correction	-0.013803551	Eh

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