Ethion_CONF59_octanol

Title:	Ethion_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384124
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_CONF59_octanol
S	-0.952041	1.440495	1.045466
S	0.906080	-1.008565	1.096245
S	-2.898232	-1.314084	1.464867
S	3.256391	1.469007	0.957372
P	-2.346749	0.087414	0.263824
P	2.276281	0.119278	-0.007268
O	-3.454399	1.122136	-0.247200
O	-1.726868	-0.363683	-1.131235
O	3.115689	-1.059019	-0.690703
O	1.378312	0.629298	-1.220457
C	0.075756	0.311086	2.019674
C	-4.373634	1.741713	0.677583
C	-1.770768	-1.717868	-1.624141
C	4.417169	-1.472676	-0.227984
C	1.684220	1.819282	-1.970711
C	-5.720595	1.066630	0.628957
C	-0.704245	-1.877103	-2.676197
C	4.352207	-2.306635	1.027335
C	2.890832	1.647816	-2.860110
H	0.811549	0.929886	2.535071
H	-0.533062	-0.189122	2.772639
H	-3.968546	1.728805	1.692336
H	-4.443732	2.784059	0.369440
H	-1.609908	-2.416365	-0.802092
H	-2.763372	-1.906599	-2.037180
H	4.833930	-2.045731	-1.054815
H	5.045574	-0.592075	-0.081599
H	0.788006	2.009006	-2.559073
H	1.816550	2.656407	-1.282643
H	-6.413861	1.604068	1.277328
H	-6.133902	1.071745	-0.379540
H	-5.664505	0.036286	0.978299
H	-0.826727	-1.163644	-3.491390
H	0.295079	-1.763460	-2.257409
H	-0.776258	-2.879761	-3.098655
H	4.004508	-1.730942	1.885167
H	3.705712	-3.175030	0.902298
H	5.354375	-2.669006	1.259659
H	3.810569	1.531254	-2.285525
H	2.781609	0.789763	-3.523427
H	3.003417	2.537620	-3.480621

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	P5	2.094517
S1	C11	1.811357
S2	P6	2.089790
S2	C11	1.812081
S3	P5	1.926353
S4	P6	1.926892
P5	O7	1.599589
P5	O8	1.591832
P6	O10	1.593203
P6	O9	1.600023
O7	C12	1.443639
O8	C13	1.441770
O9	C14	1.441898
O10	C15	1.439626
C11	H21	1.089873
C11	H20	1.090843
C12	H22	1.092697
C12	H23	1.089197
C12	C16	1.507450
C13	H25	1.091551
C13	C17	1.506535
C13	H24	1.090660
C14	H27	1.091687
C14	H26	1.088913
C14	C18	1.508487
C15	H29	1.091663
C15	C19	1.508756
C15	H28	1.088744
C16	H31	1.089915
C16	H30	1.090799
C16	H32	1.089401
C17	H34	1.089471
C17	H33	1.090213
C17	H35	1.090403
C18	H37	1.089816
C18	H38	1.090701
C18	H36	1.090043
C19	H39	1.090711
C19	H41	1.090624
C19	H40	1.090034

Solvation input


CPCM Dielectric	-0.02028837Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.92634378	Eh
Nuclear Repulsion	2758.72059772	Eh
Electronic Energy	-5691.64694150	Eh
One Electron Energy	-9540.90228880	Eh
Two Electron Energy	3849.25534730	Eh
Potential Energy	-5858.70107846	Eh
Kinetic Energy	2925.77473468	Eh
Virial Ratio	2.00244435
Dispersion correction	-0.023205024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.46970	-2.22909	0.24061
y	-3.76006	3.75288	-0.00718
z	-13.69460	12.71783	-0.97677
μ [Debye]			2.55704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92634378	Eh
Final Single Point Energy	-2932.9495488
CPCM Dielectric	-0.02028837	Eh
Nuclear Repulsion	2758.72059772	Eh
Dispersion correction	-0.023205024	Eh

Report data

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