Ethion_CONF77_water

Title:	Ethion_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384058
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_CONF77_water
S	-0.597942	-1.725225	0.056164
S	0.844551	0.818519	1.009614
S	-3.206607	-0.219653	1.671590
S	3.613133	-1.130424	0.709535
P	-2.403799	-0.668481	-0.020666
P	2.637503	0.372024	0.007832
O	-2.030398	0.553962	-0.973953
O	-3.249902	-1.599868	-1.005986
O	2.342045	0.220216	-1.546522
O	3.338749	1.807825	0.081255
C	0.232891	-0.839620	1.399964
C	-2.675408	1.843019	-0.893334
C	-4.210045	-2.573495	-0.540733
C	1.284169	0.871347	-2.286145
C	4.068698	2.232582	1.255534
C	-4.071464	1.819705	-1.462631
C	-3.558283	-3.803345	0.038363
C	1.367053	2.377481	-2.302825
C	5.554169	2.103840	1.032204
H	-0.450721	-0.726499	2.241838
H	1.060726	-1.471592	1.725045
H	-2.675833	2.180676	0.144283
H	-2.026587	2.507059	-1.462487
H	-4.876450	-2.102051	0.183503
H	-4.795287	-2.822218	-1.423944
H	1.387002	0.474116	-3.294136
H	0.325860	0.535667	-1.891817
H	3.782174	3.270156	1.421000
H	3.754042	1.659061	2.130466
H	-4.079190	1.462754	-2.492180
H	-4.742470	1.196735	-0.870291
H	-4.472737	2.833475	-1.456697
H	-2.863578	-4.260512	-0.666135
H	-3.026912	-3.589735	0.965783
H	-4.334244	-4.535249	0.264177
H	2.339162	2.727662	-2.648691
H	0.614267	2.747607	-2.999649
H	1.154969	2.824759	-1.331975
H	5.879310	2.675608	0.162781
H	6.080857	2.493095	1.904025
H	5.849887	1.063478	0.897993

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	1.811181
S1	P5	2.093736
S2	C11	1.809952
S2	P6	2.101809
S3	P5	1.926052
S4	P6	1.923952
P5	O7	1.594538
P5	O8	1.598195
P6	O10	1.599582
P6	O9	1.589452
O7	C12	1.443678
O8	C13	1.444398
O9	C14	1.445723
O10	C15	1.446435
C11	H21	1.091044
C11	H20	1.090355
C12	H22	1.091174
C12	C16	1.507851
C12	H23	1.088969
C13	C17	1.507540
C13	H25	1.088317
C13	H24	1.091271
C14	H26	1.088307
C14	H27	1.089280
C14	C18	1.508505
C15	C19	1.507672
C15	H28	1.089052
C15	H29	1.092447
C16	H32	1.090314
C16	H30	1.089699
C16	H31	1.090508
C17	H33	1.089924
C17	H34	1.089996
C17	H35	1.090317
C18	H36	1.089608
C18	H38	1.089765
C18	H37	1.090525
C19	H39	1.090198
C19	H40	1.090409
C19	H41	1.089869

Solvation input


CPCM Dielectric	-0.02480081Eh
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	-2932.91219316	Eh
Nuclear Repulsion	2711.13132300	Eh
Electronic Energy	-5644.04351616	Eh
One Electron Energy	-9445.02066857	Eh
Two Electron Energy	3800.97715241	Eh
Potential Energy	-5858.67172900	Eh
Kinetic Energy	2925.75953584	Eh
Virial Ratio	2.00244472
Dispersion correction	-0.022946447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.16970	4.70496	-1.46473
y	11.10129	-9.57209	1.52919
z	-8.17309	7.53078	-0.64231
μ [Debye]			5.62447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91219316	Eh
Final Single Point Energy	-2932.93513961
CPCM Dielectric	-0.02480081	Eh
Nuclear Repulsion	2711.131323	Eh
Dispersion correction	-0.022946447	Eh

Report data

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