Ethion_CONF74_water

Title:	Ethion_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384060
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_CONF74_water
S	-0.372100	-1.522820	1.044928
S	0.392593	1.461848	1.149071
S	-3.267499	0.267643	1.247478
S	3.295826	-0.286426	0.871082
P	-2.108957	-0.795045	0.137203
P	2.093131	0.968162	0.039126
O	-1.514434	-0.097354	-1.168205
O	-2.721455	-2.138413	-0.480152
O	1.496261	0.577206	-1.386444
O	2.653473	2.433667	-0.275896
C	0.081418	-0.080590	2.044384
C	-2.186593	0.984097	-1.844809
C	-3.757137	-2.905267	0.173330
C	2.226208	-0.224079	-2.345842
C	3.442550	3.164693	0.688680
C	-3.419886	0.523828	-2.581822
C	-3.243180	-3.707001	1.342397
C	1.648731	-1.613976	-2.414643
C	4.902496	3.115821	0.319208
H	-0.713114	0.146157	2.754705
H	0.969732	-0.373049	2.604155
H	-2.425120	1.766393	-1.122089
H	-1.443080	1.380050	-2.533896
H	-4.560994	-2.233733	0.480064
H	-4.144764	-3.558856	-0.605804
H	2.127709	0.294958	-3.298398
H	3.286566	-0.253230	-2.091044
H	3.062808	4.185123	0.667337
H	3.277903	2.773496	1.695402
H	-4.197023	0.175246	-1.900750
H	-3.829907	1.363521	-3.143982
H	-3.190552	-0.272809	-3.289377
H	-4.052011	-4.336112	1.714935
H	-2.419324	-4.359481	1.053374
H	-2.914545	-3.072380	2.165311
H	2.167849	-2.176865	-3.190904
H	1.772572	-2.144492	-1.471155
H	0.588747	-1.596034	-2.667823
H	5.470445	3.729064	1.018633
H	5.292746	2.099998	0.368236
H	5.073173	3.508235	-0.683210

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	1.812352
S1	P5	2.090525
S2	C11	1.810395
S2	P6	2.089864
S3	P5	1.924639
S4	P6	1.926815
P5	O8	1.600287
P5	O7	1.595093
P6	O10	1.600290
P6	O9	1.594161
O7	C12	1.441918
O8	C13	1.444902
O9	C14	1.447524
O10	C15	1.444800
C11	H21	1.089944
C11	H20	1.089611
C12	H22	1.091424
C12	C16	1.508657
C12	H23	1.088316
C13	H24	1.091435
C13	H25	1.088340
C13	C17	1.507862
C14	H27	1.090931
C14	H26	1.089249
C14	C18	1.506661
C15	H28	1.089007
C15	H29	1.092535
C15	C19	1.506765
C16	H32	1.089889
C16	H31	1.090516
C16	H30	1.090555
C17	H35	1.089923
C17	H33	1.090309
C17	H34	1.089956
C18	H38	1.089949
C18	H36	1.090371
C18	H37	1.089474
C19	H41	1.089936
C19	H40	1.089309
C19	H39	1.089875

Solvation input


CPCM Dielectric	-0.02415194Eh
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	-2932.91186596	Eh
Nuclear Repulsion	2766.23885451	Eh
Electronic Energy	-5699.15072047	Eh
One Electron Energy	-9556.46689323	Eh
Two Electron Energy	3857.31617275	Eh
Potential Energy	-5858.69214766	Eh
Kinetic Energy	2925.78028170	Eh
Virial Ratio	2.00243750
Dispersion correction	-0.023450825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50566	0.38334	-0.12232
y	-3.07485	3.18530	0.11045
z	-12.25713	11.41669	-0.84044
μ [Debye]			2.17691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91186596	Eh
Final Single Point Energy	-2932.93531679
CPCM Dielectric	-0.02415194	Eh
Nuclear Repulsion	2766.23885451	Eh
Dispersion correction	-0.023450825	Eh

Report data

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