Ethion_CONF116_water

Title:	Ethion_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384108
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_CONF116_water
S	-0.602885	-1.631389	0.693266
S	0.751197	1.112022	0.991187
S	-3.325633	0.313369	1.360208
S	3.324408	-1.096255	1.107558
P	-2.334552	-0.664605	0.027282
P	2.463385	0.288980	0.091775
O	-1.788623	0.174101	-1.216013
O	-3.084946	-1.870164	-0.709214
O	2.067041	-0.206090	-1.365935
O	3.287729	1.625115	-0.216668
C	0.065851	-0.357972	1.794702
C	-2.407549	1.402954	-1.653867
C	-4.136808	-2.638899	-0.086293
C	1.459743	0.644376	-2.366886
C	3.922292	2.384179	0.836858
C	-3.723961	1.166495	-2.350648
C	-3.615350	-3.627752	0.925535
C	2.473929	1.052303	-3.405404
C	5.106476	3.109441	0.254330
H	-0.713215	-0.003540	2.470194
H	0.837362	-0.845974	2.390433
H	-2.524817	2.070234	-0.798425
H	-1.680418	1.849112	-2.330272
H	-4.859777	-1.957686	0.365744
H	-4.627595	-3.149504	-0.912596
H	0.665085	0.047843	-2.811703
H	0.996460	1.518504	-1.904233
H	3.193384	3.085055	1.246388
H	4.235726	1.712077	1.638705
H	-3.614865	0.481292	-3.190858
H	-4.480642	0.771750	-1.672000
H	-4.094116	2.115784	-2.738462
H	-2.864208	-4.288234	0.492660
H	-3.187416	-3.135531	1.798650
H	-4.445699	-4.245206	1.268740
H	2.934542	0.183838	-3.875953
H	1.969365	1.623684	-4.184869
H	3.259146	1.680707	-2.987134
H	4.809754	3.783616	-0.549073
H	5.574463	3.707824	1.035971
H	5.852493	2.413062	-0.127961

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	1.811618
S1	P5	2.092099
S2	C11	1.810033
S2	P6	2.101887
S3	P5	1.927529
S4	P6	1.921471
P5	O8	1.599653
P5	O7	1.596010
P6	O9	1.589686
P6	O10	1.599980
O7	C12	1.443906
O8	C13	1.444091
O9	C14	1.447068
O10	C15	1.445256
C11	H21	1.090078
C11	H20	1.090346
C12	H22	1.091236
C12	H23	1.088715
C12	C16	1.508097
C13	H24	1.091363
C13	H25	1.088286
C13	C17	1.507828
C14	C18	1.507812
C14	H27	1.092144
C14	H26	1.088667
C15	C19	1.505867
C15	H29	1.092209
C15	H28	1.090985
C16	H31	1.090391
C16	H30	1.089660
C16	H32	1.090213
C17	H33	1.089877
C17	H34	1.089834
C17	H35	1.090192
C18	H37	1.090242
C18	H36	1.089868
C18	H38	1.089223
C19	H40	1.089971
C19	H39	1.089960
C19	H41	1.089785

Solvation input


CPCM Dielectric	-0.02703846Eh
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	-2932.91493850	Eh
Nuclear Repulsion	2714.16864984	Eh
Electronic Energy	-5647.08358834	Eh
One Electron Energy	-9451.41754723	Eh
Two Electron Energy	3804.33395889	Eh
Potential Energy	-5858.66854792	Eh
Kinetic Energy	2925.75360942	Eh
Virial Ratio	2.00244769
Dispersion correction	-0.022341755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86978	1.87550	-0.99427
y	9.72715	-8.07588	1.65126
z	-14.33725	13.23909	-1.09816
μ [Debye]			5.63867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9149385	Eh
Final Single Point Energy	-2932.93728025
CPCM Dielectric	-0.02703846	Eh
Nuclear Repulsion	2714.16864984	Eh
Dispersion correction	-0.022341755	Eh

Report data

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