Ethion_CONF208_water

Title:	Ethion_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384090
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF208_water
S	-0.723936	-1.230807	0.654347
S	0.472552	1.598290	0.617716
S	-3.512741	0.461052	1.634987
S	3.335484	-0.200870	1.020259
P	-2.638542	-0.489113	0.209761
P	2.314357	0.947372	-0.140012
O	-2.521721	0.403926	-1.101889
O	-3.339553	-1.824456	-0.316439
O	1.960075	0.374696	-1.583770
O	2.945837	2.362521	-0.537850
C	-0.043236	0.162546	1.590447
C	-1.631927	0.187033	-2.218195
C	-4.192329	-2.654110	0.500148
C	2.700973	-0.693351	-2.219708
C	3.544965	3.218254	0.461980
C	-1.917328	-1.070308	-3.000841
C	-3.415258	-3.526868	1.453161
C	1.998752	-2.014867	-2.042954
C	5.045955	3.075465	0.460167
H	-0.783341	0.522116	2.306223
H	0.805901	-0.226651	2.153419
H	-1.774905	1.066315	-2.843457
H	-0.603015	0.200613	-1.860202
H	-4.902909	-2.022054	1.035233
H	-4.750541	-3.258277	-0.212600
H	2.758846	-0.414831	-3.270692
H	3.717929	-0.732767	-1.827641
H	3.243998	4.230326	0.197177
H	3.130948	3.000698	1.449447
H	-1.668386	-1.976238	-2.449256
H	-2.959169	-1.124490	-3.315675
H	-1.299791	-1.056984	-3.899284
H	-4.113047	-4.191760	1.962793
H	-2.685536	-4.144847	0.930511
H	-2.898831	-2.943746	2.215409
H	1.962913	-2.314374	-0.996115
H	0.981360	-1.985476	-2.433879
H	2.545826	-2.780885	-2.593560
H	5.465342	3.293496	-0.521986
H	5.471680	3.784168	1.170589
H	5.353994	2.073967	0.757826

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	C11	1.811372
S1	P5	2.100829
S2	C11	1.809310
S2	P6	2.095255
S3	P5	1.923098
S4	P6	1.925458
P5	O7	1.591098
P5	O8	1.597324
P6	O10	1.599903
P6	O9	1.593082
O7	C12	1.443923
O8	C13	1.443041
O9	C14	1.447091
O10	C15	1.445992
C11	H21	1.090617
C11	H20	1.090588
C12	H23	1.089497
C12	H22	1.088362
C12	C16	1.508275
C13	H25	1.088406
C13	C17	1.507906
C13	H24	1.091208
C14	H27	1.090628
C14	H26	1.088802
C14	C18	1.506904
C15	H29	1.092626
C15	C19	1.507768
C15	H28	1.088573
C16	H31	1.089720
C16	H32	1.090289
C16	H30	1.089462
C17	H34	1.089750
C17	H35	1.089839
C17	H33	1.090282
C18	H38	1.090523
C18	H37	1.090309
C18	H36	1.089431
C19	H39	1.089976
C19	H41	1.089260
C19	H40	1.090046

Solvation input


CPCM Dielectric	-0.02449495Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.91156596	Eh
Nuclear Repulsion	2724.44230044	Eh
Electronic Energy	-5657.35386640	Eh
One Electron Energy	-9471.59795672	Eh
Two Electron Energy	3814.24409031	Eh
Potential Energy	-5858.68128247	Eh
Kinetic Energy	2925.76971651	Eh
Virial Ratio	2.00244102
Dispersion correction	-0.023605313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.19198	-6.15481	1.03717
y	-10.94782	9.97106	-0.97676
z	-11.48281	10.14562	-1.33719
μ [Debye]			4.96650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91156596	Eh
Final Single Point Energy	-2932.93517127
CPCM Dielectric	-0.02449495	Eh
Nuclear Repulsion	2724.44230044	Eh
Dispersion correction	-0.023605313	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License