Ethion_CONF29_water

Title:	Ethion_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384070
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_CONF29_water
S	-1.046232	1.626254	0.579628
S	1.900711	1.323101	1.260732
S	-2.437338	-1.360130	1.505433
S	1.686255	-1.987813	0.470318
P	-2.118272	-0.097417	0.086432
P	2.256542	-0.243072	-0.092390
O	-3.404418	0.575362	-0.591703
O	-1.332885	-0.636068	-1.193093
O	1.603986	0.165621	-1.484652
O	3.818598	-0.002868	-0.338508
C	0.193018	0.993027	1.753567
C	-4.644651	0.771043	0.121422
C	-1.432625	-2.008686	-1.630366
C	1.846080	1.417389	-2.162086
C	4.842530	-0.768179	0.335182
C	-4.585302	1.918048	1.099080
C	-2.792503	-2.342150	-2.192991
C	0.703834	1.665727	-3.112220
C	4.991914	-0.394265	1.788565
H	0.053545	1.519852	2.697028
H	0.042004	-0.071285	1.947826
H	-5.380802	0.962222	-0.656964
H	-4.920799	-0.158009	0.623566
H	-0.658517	-2.108516	-2.388547
H	-1.174330	-2.666636	-0.799821
H	1.923224	2.227977	-1.434142
H	2.794659	1.345010	-2.695138
H	4.623864	-1.831805	0.224453
H	5.754267	-0.552954	-0.218579
H	-4.278967	2.844935	0.614293
H	-5.581308	2.071622	1.515438
H	-3.908855	1.717494	1.929768
H	-2.764926	-3.352829	-2.601063
H	-3.569639	-2.321177	-1.427982
H	-3.074709	-1.663881	-2.997880
H	-0.238069	1.795488	-2.580463
H	0.902096	2.579972	-3.671275
H	0.593532	0.853220	-3.830767
H	4.110762	-0.658831	2.373029
H	5.837579	-0.943550	2.202854
H	5.189990	0.669828	1.914494

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	P5	2.088912
S1	C11	1.820673
S2	C11	1.807775
S2	P6	2.100108
S3	P5	1.926087
S4	P6	1.919893
P5	O7	1.602083
P5	O8	1.595043
P6	O10	1.599466
P6	O9	1.590991
O7	C12	1.443959
O8	C13	1.444035
O9	C14	1.443762
O10	C15	1.444990
C11	H21	1.092384
C11	H20	1.089549
C12	H22	1.088280
C12	C16	1.508296
C12	H23	1.091579
C13	H24	1.088140
C13	C17	1.508978
C13	H25	1.090605
C14	H26	1.092203
C14	H27	1.090498
C14	C18	1.506371
C15	C19	1.508128
C15	H29	1.088227
C15	H28	1.091502
C16	H30	1.089945
C16	H31	1.090398
C16	H32	1.089883
C17	H34	1.090697
C17	H33	1.090301
C17	H35	1.089741
C18	H37	1.089814
C18	H38	1.090249
C18	H36	1.089396
C19	H41	1.089672
C19	H40	1.090183
C19	H39	1.089964

Solvation input


CPCM Dielectric	-0.02539846Eh
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	-2932.91130738	Eh
Nuclear Repulsion	2778.68724379	Eh
Electronic Energy	-5711.59855116	Eh
One Electron Energy	-9581.56801315	Eh
Two Electron Energy	3869.96946199	Eh
Potential Energy	-5858.68345450	Eh
Kinetic Energy	2925.77214712	Eh
Virial Ratio	2.00244009
Dispersion correction	-0.024840627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81996	4.22672	0.40676
y	2.64991	-1.21439	1.43551
z	-9.19108	8.50718	-0.68390
μ [Debye]			4.17186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91130738	Eh
Final Single Point Energy	-2932.936148
CPCM Dielectric	-0.02539846	Eh
Nuclear Repulsion	2778.68724379	Eh
Dispersion correction	-0.024840627	Eh

Report data

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