Ethion_CONF77_octanol

Title:	Ethion_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384116
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_CONF77_octanol
S	-0.598911	-1.696269	0.086973
S	0.854280	0.846616	1.007062
S	-3.229440	-0.240538	1.708157
S	3.600317	-1.133913	0.714334
P	-2.413244	-0.655567	0.012668
P	2.643754	0.377759	0.007491
O	-2.044521	0.584513	-0.919786
O	-3.240080	-1.586633	-0.988361
O	2.343537	0.219571	-1.544008
O	3.358370	1.807296	0.073750
C	0.228458	-0.798545	1.424366
C	-2.729368	1.851746	-0.852718
C	-4.199792	-2.569039	-0.548032
C	1.296100	0.872593	-2.292815
C	4.081172	2.232647	1.249771
C	-4.113564	1.790713	-1.448183
C	-3.549302	-3.815442	-0.003150
C	1.419392	2.374573	-2.359553
C	5.566653	2.080747	1.045359
H	-0.457382	-0.669448	2.262660
H	1.051525	-1.430528	1.762047
H	-2.758883	2.191489	0.184310
H	-2.090655	2.535404	-1.410679
H	-4.865744	-2.117666	0.189909
H	-4.787732	-2.793879	-1.436516
H	1.378067	0.441017	-3.289211
H	0.331767	0.575652	-1.881015
H	3.807579	3.276264	1.401694
H	3.748450	1.674271	2.128089
H	-4.093264	1.430699	-2.476971
H	-4.781144	1.153264	-0.867124
H	-4.541164	2.794177	-1.453362
H	-2.860963	-4.259347	-0.722778
H	-3.011051	-3.627258	0.926059
H	-4.326346	-4.550462	0.210811
H	2.396604	2.687078	-2.727829
H	0.668111	2.744152	-3.059273
H	1.232555	2.858516	-1.401018
H	5.910122	2.639094	0.174155
H	6.088920	2.471700	1.919608
H	5.850375	1.035438	0.925132

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	1.810820
S1	P5	2.092937
S2	C11	1.808964
S2	P6	2.102662
S3	P5	1.926943
S4	P6	1.923484
P5	O7	1.594749
P5	O8	1.597686
P6	O10	1.599576
P6	O9	1.588176
O7	C12	1.442010
O8	C13	1.442241
O9	C14	1.443701
O10	C15	1.444435
C11	H21	1.091270
C11	H20	1.090770
C12	H22	1.091661
C12	H23	1.089341
C12	C16	1.508079
C13	C17	1.507831
C13	H25	1.088867
C13	H24	1.091690
C14	H26	1.088936
C14	H27	1.089813
C14	C18	1.508509
C15	C19	1.507154
C15	H28	1.089527
C15	H29	1.092671
C16	H30	1.090150
C16	H32	1.090783
C16	H31	1.090703
C17	H33	1.090287
C17	H34	1.090209
C17	H35	1.090794
C18	H36	1.090060
C18	H38	1.089907
C18	H37	1.091155
C19	H39	1.090284
C19	H40	1.090834
C19	H41	1.089781

Solvation input


CPCM Dielectric	-0.02130499Eh
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	-2932.92629992	Eh
Nuclear Repulsion	2707.32024069	Eh
Electronic Energy	-5640.24654061	Eh
One Electron Energy	-9437.27782447	Eh
Two Electron Energy	3797.03128386	Eh
Potential Energy	-5858.67780410	Eh
Kinetic Energy	2925.75150417	Eh
Virial Ratio	2.00245229
Dispersion correction	-0.022788783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.13177	4.73259	-1.39918
y	10.90323	-9.42119	1.48204
z	-8.52822	7.82047	-0.70774
μ [Debye]			5.48407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92629992	Eh
Final Single Point Energy	-2932.94908871
CPCM Dielectric	-0.02130499	Eh
Nuclear Repulsion	2707.32024069	Eh
Dispersion correction	-0.022788783	Eh

Report data

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