Ethion_CONF236_water

Title:	Ethion_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384083
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_CONF236_water
S	-0.418541	-1.805546	0.453960
S	0.830691	0.969423	0.805670
S	-3.008162	0.171125	1.442827
S	3.747813	-0.752619	1.130861
P	-2.226973	-0.846290	0.006340
P	2.716459	0.449490	0.040153
O	-1.894861	-0.044270	-1.330524
O	-3.058846	-2.078742	-0.578985
O	2.544294	-0.106461	-1.438606
O	3.299636	1.918624	-0.206299
C	0.313064	-0.585570	1.573312
C	-2.561438	1.184943	-1.691721
C	-3.704876	-3.029033	0.300354
C	1.497210	0.235580	-2.372886
C	3.851278	2.698539	0.879816
C	-3.966048	0.946209	-2.184103
C	-5.185722	-2.759926	0.374044
C	1.519859	1.673659	-2.824566
C	5.357195	2.683605	0.828126
H	-0.404576	-0.324393	2.350640
H	1.167867	-1.066944	2.050709
H	-2.549915	1.865393	-0.838745
H	-1.935353	1.613995	-2.472404
H	-3.501598	-4.010035	-0.126644
H	-3.251093	-3.001857	1.293850
H	1.669037	-0.431725	-3.215316
H	0.535252	-0.025768	-1.933701
H	3.459422	3.706067	0.747919
H	3.488815	2.326856	1.841097
H	-3.983075	0.257548	-3.028465
H	-4.613183	0.553922	-1.398785
H	-4.390029	1.894223	-2.515909
H	-5.394232	-1.790403	0.826049
H	-5.646690	-2.793048	-0.613479
H	-5.657095	-3.527281	0.989005
H	1.238060	2.369656	-2.035000
H	2.495888	1.959485	-3.215808
H	0.794086	1.785853	-3.630740
H	5.747724	3.331131	1.613733
H	5.751850	1.680913	0.991133
H	5.727555	3.056138	-0.126969

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	1.810120
S1	P5	2.095462
S2	C11	1.809756
S2	P6	2.100587
S3	P5	1.925846
S4	P6	1.923123
P5	O8	1.597985
P5	O7	1.593970
P6	O9	1.589167
P6	O10	1.599746
O7	C12	1.444214
O8	C13	1.446943
O9	C14	1.444388
O10	C15	1.446452
C11	H21	1.091016
C11	H20	1.089706
C12	H22	1.091198
C12	C16	1.507436
C12	H23	1.088822
C13	C17	1.506902
C13	H24	1.089043
C13	H25	1.092562
C14	C18	1.507514
C14	H27	1.089288
C14	H26	1.088351
C15	H28	1.089064
C15	C19	1.506878
C15	H29	1.092515
C16	H32	1.090223
C16	H30	1.089721
C16	H31	1.090595
C17	H33	1.089844
C17	H35	1.090506
C17	H34	1.090317
C18	H38	1.090528
C18	H36	1.089604
C18	H37	1.089679
C19	H39	1.090404
C19	H41	1.090025
C19	H40	1.089823

Solvation input


CPCM Dielectric	-0.02491035Eh
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	-2932.91250508	Eh
Nuclear Repulsion	2707.38222784	Eh
Electronic Energy	-5640.29473292	Eh
One Electron Energy	-9437.46277874	Eh
Two Electron Energy	3797.16804582	Eh
Potential Energy	-5858.68220969	Eh
Kinetic Energy	2925.76970461	Eh
Virial Ratio	2.00244134
Dispersion correction	-0.022811613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.23298	8.70000	-1.53298
y	10.04919	-8.94665	1.10254
z	-11.56330	10.62045	-0.94286
μ [Debye]			5.36470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91250508	Eh
Final Single Point Energy	-2932.93531669
CPCM Dielectric	-0.02491035	Eh
Nuclear Repulsion	2707.38222784	Eh
Dispersion correction	-0.022811613	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License