Ethion_CONF164_gas

Title:	Ethion_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384201
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_CONF164_gas
S	-1.149766	0.966126	0.717411
S	0.950774	-1.264391	0.608477
S	-3.401429	-1.420459	1.659236
S	2.536037	1.748329	0.845138
P	-2.737793	-0.330822	0.231386
P	2.268996	0.150571	-0.189026
O	-3.727264	0.751773	-0.419400
O	-2.267231	-1.193046	-1.020887
O	3.561407	-0.761870	-0.454881
O	1.731057	0.345037	-1.681415
C	-0.090850	-0.183790	1.625892
C	-4.858401	1.283817	0.282023
C	-1.694560	-0.635229	-2.211128
C	4.427117	-1.120408	0.629695
C	2.019210	1.534698	-2.431697
C	-4.466515	2.319600	1.311084
C	-0.915770	-1.718241	-2.915546
C	5.616359	-1.856539	0.062999
C	3.474640	1.643097	-2.826107
H	0.540645	0.423598	2.272732
H	-0.705213	-0.843208	2.242114
H	-5.486933	1.720995	-0.493334
H	-5.414139	0.467220	0.747910
H	-2.499396	-0.250947	-2.841516
H	-1.034019	0.196148	-1.954809
H	4.740731	-0.217320	1.159787
H	3.880630	-1.750099	1.338102
H	1.381546	1.463056	-3.312119
H	1.705935	2.408150	-1.855985
H	-3.892609	1.877824	2.125044
H	-3.876777	3.121799	0.868489
H	-5.366732	2.760334	1.740336
H	-0.099959	-2.077025	-2.290827
H	-1.551803	-2.561759	-3.181182
H	-0.485746	-1.317364	-3.833520
H	6.176390	-1.230006	-0.630477
H	6.286927	-2.142126	0.873429
H	5.313932	-2.764325	-0.457622
H	4.113688	1.804585	-1.958430
H	3.814690	0.749496	-3.348219
H	3.604610	2.495850	-3.493066

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	1.808023
S1	P5	2.107160
S2	C11	1.813233
S2	P6	2.091850
S3	P5	1.914805
S4	P6	1.921884
P5	O8	1.591555
P5	O7	1.604552
P6	O10	1.598255
P6	O9	1.604230
O7	C12	1.433365
O8	C13	1.433801
O9	C14	1.433286
O10	C15	1.435705
C11	H20	1.089086
C11	H21	1.091789
C12	H23	1.092120
C12	H22	1.089658
C12	C16	1.511750
C13	H25	1.092338
C13	C17	1.508520
C13	H24	1.092164
C14	H26	1.093124
C14	H27	1.094075
C14	C18	1.509082
C15	H29	1.092018
C15	C19	1.511815
C15	H28	1.089445
C16	H30	1.089525
C16	H32	1.090364
C16	H31	1.089589
C17	H35	1.090091
C17	H33	1.088369
C17	H34	1.089322
C18	H38	1.089304
C18	H36	1.089535
C18	H37	1.089962
C19	H41	1.090373
C19	H40	1.089384
C19	H39	1.089644

Total SCF energy

	Value	Units
Total Energy	-2932.90609563	Eh
Nuclear Repulsion	2717.29477765	Eh
Electronic Energy	-5650.20087328	Eh
One Electron Energy	-9456.57710406	Eh
Two Electron Energy	3806.37623078	Eh
Potential Energy	-5858.70939517	Eh
Kinetic Energy	2925.80329954	Eh
Virial Ratio	2.00242764
Dispersion correction	-0.022495398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.21278	-10.49673	0.71606
y	4.15450	-3.58182	0.57268
z	-14.14489	13.09800	-1.04689
μ [Debye]			3.53728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90609563	Eh
Final Single Point Energy	-2932.92859103
Nuclear Repulsion	2717.29477765	Eh
Dispersion correction	-0.022495398	Eh

Report data

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